CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁

Energy calculated at QCISD/6-31G**

	hartrees
Energy at 0K	-353.936054
Energy at 298.15K	-353.957759
HF Energy	-352.502034
Nuclear repulsion energy	444.860271

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at QCISD/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3181	2994	50.78
2	A₁	3098	2917	18.64
3	A₁	3092	2911	172.35
4	A₁	3084	2904	29.48
5	A₁	3077	2897	0.61
6	A₁	3074	2894	1.81
7	A₁	1572	1480	4.05
8	A₁	1564	1473	0.29
9	A₁	1552	1461	0.11
10	A₁	1546	1455	0.01
11	A₁	1543	1452	0.01
12	A₁	1471	1385	1.93
13	A₁	1465	1380	0.00
14	A₁	1414	1331	0.09
15	A₁	1321	1244	0.00
16	A₁	1191	1121	0.38
17	A₁	1113	1048	0.42
18	A₁	1075	1012	0.25
19	A₁	1055	993	0.13
20	A₁	925	871	0.55
21	A₁	506	477	0.01
22	A₁	297	279	0.00
23	A₁	246	232	0.00
24	A₁	64	60	0.00
25	A₂	3178	2991	0.00
26	A₂	3139	2956	0.00
27	A₂	3121	2938	0.00
28	A₂	3107	2925	0.00
29	A₂	1558	1467	0.00
30	A₂	1378	1297	0.00
31	A₂	1361	1281	0.00
32	A₂	1346	1267	0.00
33	A₂	1273	1199	0.00
34	A₂	1068	1005	0.00
35	A₂	932	877	0.00
36	A₂	797	750	0.00
37	A₂	743	699	0.00
38	A₂	256	241	0.00
39	A₂	159	150	0.00
40	A₂	100	94	0.00
41	A₂	54	51	0.00
42	B₁	3178	2992	124.22
43	B₁	3146	2962	174.15
44	B₁	3131	2948	1.30
45	B₁	3112	2930	0.20
46	B₁	3105	2923	0.05
47	B₁	1558	1467	9.07
48	B₁	1374	1294	0.04
49	B₁	1368	1287	0.94
50	B₁	1311	1234	0.09
51	B₁	1251	1178	0.00
52	B₁	1006	947	0.21
53	B₁	858	808	0.40
54	B₁	759	714	0.70
55	B₁	738	695	3.23
56	B₁	256	241	0.00
57	B₁	157	147	0.00
58	B₁	112	106	0.00
59	B₁	41	38	0.00
60	B₂	3181	2994	33.37
61	B₂	3098	2916	44.98
62	B₂	3091	2909	0.41
63	B₂	3078	2898	0.11
64	B₂	3074	2894	0.00
65	B₂	1569	1477	0.38
66	B₂	1558	1467	0.47
67	B₂	1547	1456	0.50
68	B₂	1543	1452	0.09
69	B₂	1472	1385	0.24
70	B₂	1470	1384	0.51
71	B₂	1447	1362	1.22
72	B₂	1370	1289	2.35
73	B₂	1272	1197	5.02
74	B₂	1141	1074	1.65
75	B₂	1110	1045	0.01
76	B₂	1102	1037	0.00
77	B₂	1033	972	0.05
78	B₂	928	874	1.50
79	B₂	466	438	0.08
80	B₂	405	381	0.04
81	B₂	163	154	0.00

Unscaled Zero Point Vibrational Energy (zpe) 61834.0 cm^-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 58210.5 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at QCISD/6-31G**

A	B	C
0.31251	0.01155	0.01135

See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/6-31G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.361
C2	0.000	1.278	-0.480
C3	0.000	-1.278	-0.480
C4	0.000	2.556	0.361
C5	0.000	-2.556	0.361
C6	0.000	3.834	-0.479
C7	0.000	-3.834	-0.479
C8	0.000	5.105	0.371
C9	0.000	-5.105	0.371
H10	0.877	0.000	1.018
H11	-0.877	0.000	1.018
H12	0.877	1.278	-1.138
H13	-0.877	1.278	-1.138
H14	-0.877	-1.278	-1.138
H15	0.877	-1.278	-1.138
H16	0.877	2.556	1.018
H17	-0.877	2.556	1.018
H18	-0.877	-2.556	1.018
H19	0.877	-2.556	1.018
H20	-0.876	3.832	-1.135
H21	0.876	3.832	-1.135
H22	0.876	-3.832	-1.135
H23	-0.876	-3.832	-1.135
H24	0.000	6.001	-0.252
H25	-0.882	5.143	1.013
H26	0.882	5.143	1.013
H27	0.000	-6.001	-0.252
H28	0.882	-5.143	1.013
H29	-0.882	-5.143	1.013

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23	H24	H25	H26	H27	H28	H29
C1		1.5298	1.5298	2.5555	2.5555	3.9249	3.9249	5.1048	5.1048	1.0958	1.0958	2.1556	2.1556	2.1556	2.1556	2.7808	2.7808	2.7808	2.7808	4.2063	4.2063	4.2063	4.2063	6.0318	5.2587	5.2587	6.0318	5.2587	5.2587
C2	1.5298		2.5558	1.5296	3.9246	2.5562	5.1120	3.9204	6.4392	2.1556	2.1556	1.0958	1.0958	2.7808	2.7808	2.1558	2.1558	4.2085	4.2085	2.7789	2.7789	5.2261	5.2261	4.7282	4.2364	4.2364	7.2821	6.6510	6.6510
C3	1.5298	2.5558		3.9246	1.5296	5.1120	2.5562	6.4392	3.9204	2.1556	2.1556	2.7808	2.7808	1.0958	1.0958	4.2085	4.2085	2.1558	2.1558	5.2261	5.2261	2.7789	2.7789	7.2821	6.6510	6.6510	4.7282	4.2364	4.2364
C4	2.5555	1.5296	3.9246		5.1110	1.5296	6.4446	2.5493	7.6603	2.7805	2.7805	2.1555	2.1555	4.2082	4.2082	1.0959	1.0959	5.2274	5.2274	2.1531	2.1531	6.6190	6.6190	3.4992	2.8104	2.8104	8.5781	7.7762	7.7762
C5	2.5555	3.9246	1.5296	5.1110		6.4446	1.5296	7.6603	2.5493	2.7805	2.7805	4.2082	4.2082	2.1555	2.1555	5.2274	5.2274	1.0959	1.0959	6.6190	6.6190	2.1531	2.1531	8.5781	7.7762	7.7762	3.4992	2.8104	2.8104
C6	3.9249	2.5562	5.1120	1.5296	6.4446		7.6682	1.5285	8.9792	4.2083	4.2083	2.7815	2.7815	5.2284	5.2284	2.1550	2.1550	6.6212	6.6212	1.0947	1.0947	7.7444	7.7444	2.1783	2.1720	2.1720	9.8373	9.1429	9.1429
C7	3.9249	5.1120	2.5562	6.4446	1.5296	7.6682		8.9792	1.5285	4.2083	4.2083	5.2284	5.2284	2.7815	2.7815	6.6212	6.6212	2.1550	2.1550	7.7444	7.7444	1.0947	1.0947	9.8373	9.1429	9.1429	2.1783	2.1720	2.1720
C8	5.1048	3.9204	6.4392	2.5493	7.6603	1.5285	8.9792		10.2096	5.2199	5.2199	4.2058	4.2058	6.6169	6.6169	2.7723	2.7723	7.7377	7.7377	2.1573	2.1573	9.1055	9.1055	1.0912	1.0920	1.0920	11.1229	10.3057	10.3057
C9	5.1048	6.4392	3.9204	7.6603	2.5493	8.9792	1.5285	10.2096		5.2199	5.2199	6.6169	6.6169	4.2058	4.2058	7.7377	7.7377	2.7723	2.7723	9.1055	9.1055	2.1573	2.1573	11.1229	10.3057	10.3057	1.0912	1.0920	1.0920
H10	1.0958	2.1556	2.1556	2.7805	2.7805	4.2083	4.2083	5.2199	5.2199		1.7533	2.5061	3.0585	3.0585	2.5061	2.5558	3.0993	3.0993	2.5558	4.7325	4.3960	4.3960	4.7325	6.1960	5.4353	5.1429	6.1960	5.1429	5.4353
H11	1.0958	2.1556	2.1556	2.7805	2.7805	4.2083	4.2083	5.2199	5.2199	1.7533		3.0585	2.5061	2.5061	3.0585	3.0993	2.5558	2.5558	3.0993	4.3960	4.7325	4.7325	4.3960	6.1960	5.1429	5.4353	6.1960	5.4353	5.1429
H12	2.1556	1.0958	2.7808	2.1555	4.2082	2.7815	5.2284	4.2058	6.6169	2.5061	3.0585		1.7533	3.0994	2.5559	2.5063	3.0587	4.7350	4.3984	3.0980	2.5545	5.1104	5.4026	4.8843	4.7601	4.4233	7.3844	6.7716	6.9962
H13	2.1556	1.0958	2.7808	2.1555	4.2082	2.7815	5.2284	4.2058	6.6169	3.0585	2.5061	1.7533		2.5559	3.0994	3.0587	2.5063	4.3984	4.7350	2.5545	3.0980	5.4026	5.1104	4.8843	4.4233	4.7601	7.3844	6.9962	6.7716
H14	2.1556	2.7808	1.0958	4.2082	2.1555	5.2284	2.7815	6.6169	4.2058	3.0585	2.5061	3.0994	2.5559		1.7533	4.7350	4.3984	2.5063	3.0587	5.1104	5.4026	3.0980	2.5545	7.3844	6.7716	6.9962	4.8843	4.7601	4.4233
H15	2.1556	2.7808	1.0958	4.2082	2.1555	5.2284	2.7815	6.6169	4.2058	2.5061	3.0585	2.5559	3.0994	1.7533		4.3984	4.7350	3.0587	2.5063	5.4026	5.1104	2.5545	3.0980	7.3844	6.9962	6.7716	4.8843	4.4233	4.7601
H16	2.7808	2.1558	4.2085	1.0959	5.2274	2.1550	6.6212	2.7723	7.7377	2.5558	3.0993	2.5063	3.0587	4.7350	4.3984		1.7532	5.4038	5.1116	3.0561	2.5037	6.7415	6.9656	3.7749	3.1282	2.5872	8.6945	7.6987	7.8970
H17	2.7808	2.1558	4.2085	1.0959	5.2274	2.1550	6.6212	2.7723	7.7377	3.0993	2.5558	3.0587	2.5063	4.3984	4.7350	1.7532		5.1116	5.4038	2.5037	3.0561	6.9656	6.7415	3.7749	2.5872	3.1282	8.6945	7.8970	7.6987
H18	2.7808	4.2085	2.1558	5.2274	1.0959	6.6212	2.1550	7.7377	2.7723	3.0993	2.5558	4.7350	4.3984	2.5063	3.0587	5.4038	5.1116		1.7532	6.7415	6.9656	3.0561	2.5037	8.6945	7.6987	7.8970	3.7749	3.1282	2.5872
H19	2.7808	4.2085	2.1558	5.2274	1.0959	6.6212	2.1550	7.7377	2.7723	2.5558	3.0993	4.3984	4.7350	3.0587	2.5063	5.1116	5.4038	1.7532		6.9656	6.7415	2.5037	3.0561	8.6945	7.8970	7.6987	3.7749	2.5872	3.1282
H20	4.2063	2.7789	5.2261	2.1531	6.6190	1.0947	7.7444	2.1573	9.1055	4.7325	4.3960	3.0980	2.5545	5.1104	5.4026	3.0561	2.5037	6.7415	6.9656		1.7519	7.8626	7.6649	2.4995	2.5168	3.0699	9.9114	9.3949	9.2290
H21	4.2063	2.7789	5.2261	2.1531	6.6190	1.0947	7.7444	2.1573	9.1055	4.3960	4.7325	2.5545	3.0980	5.4026	5.1104	2.5037	3.0561	6.9656	6.7415	1.7519		7.6649	7.8626	2.4995	3.0699	2.5168	9.9114	9.2290	9.3949
H22	4.2063	5.2261	2.7789	6.6190	2.1531	7.7444	1.0947	9.1055	2.1573	4.3960	4.7325	5.1104	5.4026	3.0980	2.5545	6.7415	6.9656	3.0561	2.5037	7.8626	7.6649		1.7519	9.9114	9.3949	9.2290	2.4995	2.5168	3.0699
H23	4.2063	5.2261	2.7789	6.6190	2.1531	7.7444	1.0947	9.1055	2.1573	4.7325	4.3960	5.4026	5.1104	2.5545	3.0980	6.9656	6.7415	2.5037	3.0561	7.6649	7.8626	1.7519		9.9114	9.2290	9.3949	2.4995	3.0699	2.5168
H24	6.0318	4.7282	7.2821	3.4992	8.5781	2.1783	9.8373	1.0912	11.1229	6.1960	6.1960	4.8843	4.8843	7.3844	7.3844	3.7749	3.7749	8.6945	8.6945	2.4995	2.4995	9.9114	9.9114		1.7651	1.7651	12.0012	11.2498	11.2498
H25	5.2587	4.2364	6.6510	2.8104	7.7762	2.1720	9.1429	1.0920	10.3057	5.4353	5.1429	4.7601	4.4233	6.7716	6.9962	3.1282	2.5872	7.6987	7.8970	2.5168	3.0699	9.3949	9.2290	1.7651		1.7639	11.2498	10.4360	10.2858
H26	5.2587	4.2364	6.6510	2.8104	7.7762	2.1720	9.1429	1.0920	10.3057	5.1429	5.4353	4.4233	4.7601	6.9962	6.7716	2.5872	3.1282	7.8970	7.6987	3.0699	2.5168	9.2290	9.3949	1.7651	1.7639		11.2498	10.2858	10.4360
H27	6.0318	7.2821	4.7282	8.5781	3.4992	9.8373	2.1783	11.1229	1.0912	6.1960	6.1960	7.3844	7.3844	4.8843	4.8843	8.6945	8.6945	3.7749	3.7749	9.9114	9.9114	2.4995	2.4995	12.0012	11.2498	11.2498		1.7651	1.7651
H28	5.2587	6.6510	4.2364	7.7762	2.8104	9.1429	2.1720	10.3057	1.0920	5.1429	5.4353	6.7716	6.9962	4.7601	4.4233	7.6987	7.8970	3.1282	2.5872	9.3949	9.2290	2.5168	3.0699	11.2498	10.4360	10.2858	1.7651		1.7639
H29	5.2587	6.6510	4.2364	7.7762	2.8104	9.1429	2.1720	10.3057	1.0920	5.4353	5.1429	6.9962	6.7716	4.4233	4.7601	7.8970	7.6987	2.5872	3.1282	9.2290	9.3949	3.0699	2.5168	11.2498	10.2858	10.4360	1.7651	1.7639

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.296	C1	C2	H12	109.258
C1	C2	H13	109.258	C1	C3	C5	113.296
C1	C3	H14	109.258	C1	C3	H15	109.258
C2	C1	C3	113.305	C2	C1	H10	109.258
C2	C1	H11	109.258	C2	C4	C6	113.355
C2	C4	H16	109.280	C2	C4	H17	109.280
C3	C1	H10	109.258	C3	C1	H11	109.258
C3	C5	C7	113.355	C3	C5	H18	109.280
C3	C5	H19	109.280	C4	C2	H12	109.260
C4	C2	H13	109.260	C4	C6	C8	112.949
C4	C6	H20	109.142	C4	C6	H21	109.142
C5	C3	H14	109.260	C5	C3	H15	109.260
C5	C7	C9	112.949	C5	C7	H22	109.142
C5	C7	H23	109.142	C6	C4	H16	109.219
C6	C4	H17	109.219	C6	C8	H24	111.419
C6	C8	H25	110.863	C6	C8	H26	110.863
C7	C5	H14	96.540	C7	C5	H15	96.540
C7	C9	H27	111.419	C7	C9	H28	110.863
C7	C9	H29	110.863	C8	C6	H20	109.545
C8	C6	H21	109.545	C9	C7	H22	109.545
C9	C7	H23	109.545	H10	C1	H11	106.263
H12	C2	H13	106.267	H14	C3	H15	106.267
H16	C4	H17	106.242	H18	C5	H19	106.242
H20	C6	H21	106.299	H22	C7	H23	106.299
H24	C8	H25	107.905	H24	C8	H26	107.905
H25	C8	H26	107.736	H27	C9	H28	107.905
H27	C9	H29	107.905	H28	C9	H29	107.736

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: QCISD/6-31G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C9H20 (Nonane)

using model chemistry: QCISD/6-31G**

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)