CCCBDB calculation results Page

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

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-354.212779
Energy at 298.15K	-354.199204
HF Energy	-352.468934
Nuclear repulsion energy	444.721694

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 CBS-Q

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3250	3250	79.35
2	A₁	3182	3182	0.30
3	A₁	3180	3180	285.06
4	A₁	3172	3172	2.24
5	A₁	3169	3169	0.26
6	A₁	3162	3162	1.76
7	A₁	1650	1650	5.20
8	A₁	1643	1643	0.52
9	A₁	1630	1630	0.20
10	A₁	1626	1626	0.03
11	A₁	1622	1622	0.05
12	A₁	1559	1559	1.11
13	A₁	1551	1551	1.19
14	A₁	1498	1498	0.03
15	A₁	1400	1400	0.00
16	A₁	1246	1246	0.50
17	A₁	1140	1140	0.36
18	A₁	1101	1101	0.29
19	A₁	1097	1097	0.09
20	A₁	955	955	0.55
21	A₁	531	531	0.01
22	A₁	312	312	0.01
23	A₁	255	255	0.00
24	A₁	67	67	0.00
25	A₂	3249	3249	0.00
26	A₂	3219	3219	0.00
27	A₂	3197	3197	0.00
28	A₂	3184	3184	0.00
29	A₂	1635	1635	0.00
30	A₂	1460	1460	0.00
31	A₂	1443	1443	0.00
32	A₂	1419	1419	0.00
33	A₂	1337	1337	0.00
34	A₂	1124	1124	0.00
35	A₂	976	976	0.00
36	A₂	832	832	0.00
37	A₂	778	778	0.00
38	A₂	265	265	0.00
39	A₂	170	170	0.00
40	A₂	107	107	0.00
41	A₂	62	62	0.00
42	B₁	3249	3249	264.14
43	B₁	3231	3231	146.38
44	B₁	3208	3208	3.74
45	B₁	3188	3188	0.03
46	B₁	3183	3183	0.03
47	B₁	1635	1635	10.04
48	B₁	1457	1457	0.10
49	B₁	1445	1445	0.85
50	B₁	1380	1380	0.08
51	B₁	1312	1312	0.00
52	B₁	1056	1056	0.22
53	B₁	898	898	0.45
54	B₁	793	793	0.84
55	B₁	775	775	3.52
56	B₁	265	265	0.00
57	B₁	167	167	0.00
58	B₁	121	121	0.00
59	B₁	44	44	0.00
60	B₂	3250	3250	46.50
61	B₂	3182	3182	47.56
62	B₂	3177	3177	10.68
63	B₂	3166	3166	2.42
64	B₂	3163	3163	0.11
65	B₂	1647	1647	0.33
66	B₂	1636	1636	0.31
67	B₂	1625	1625	0.53
68	B₂	1623	1623	0.09
69	B₂	1565	1565	0.11
70	B₂	1555	1555	1.17
71	B₂	1532	1532	0.67
72	B₂	1452	1452	2.39
73	B₂	1347	1347	5.29
74	B₂	1195	1195	1.84
75	B₂	1137	1137	0.00
76	B₂	1128	1128	0.03
77	B₂	1059	1059	0.07
78	B₂	964	964	1.70
79	B₂	486	486	0.09
80	B₂	423	423	0.07
81	B₂	173	173	0.00

Unscaled Zero Point Vibrational Energy (zpe) 64172.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 64172.1 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 CBS-Q

A	B	C
0.30937	0.01154	0.01133

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

Geometric Data calculated at CBS-Q

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.362
C2	0.000	1.280	-0.479
C3	0.000	-1.280	-0.479
C4	0.000	2.560	0.362
C5	0.000	-2.560	0.362
C6	0.000	3.841	-0.479
C7	0.000	-3.841	-0.479
C8	0.000	5.115	0.369
C9	0.000	-5.115	0.369
H10	0.872	0.000	1.018
H11	-0.872	0.000	1.018
H12	0.872	1.280	-1.135
H13	-0.872	1.280	-1.135
H14	-0.872	-1.280	-1.135
H15	0.872	-1.280	-1.135
H16	0.872	2.561	1.018
H17	-0.872	2.561	1.018
H18	-0.872	-2.561	1.018
H19	0.872	-2.561	1.018
H20	-0.872	3.842	-1.134
H21	0.872	3.842	-1.134
H22	0.872	-3.842	-1.134
H23	-0.872	-3.842	-1.134
H24	0.000	6.006	-0.257
H25	-0.879	5.161	1.010
H26	0.879	5.161	1.010
H27	0.000	-6.006	-0.257
H28	0.879	-5.161	1.010
H29	-0.879	-5.161	1.010

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		1.5318	1.5318	2.5602	2.5602	3.9316	3.9316	5.1153	5.1153	1.0914	1.0914	2.1545	2.1545	2.1545	2.1545	2.7841	2.7841	2.7841	2.7841	4.2143	4.2143	4.2143	4.2143	6.0381	5.2758	5.2758	6.0381	5.2758	5.2758
C2	1.5318		2.5601	1.5317	3.9313	2.5606	5.1207	3.9278	6.4513	2.1544	2.1544	1.0915	1.0915	2.7832	2.7832	2.1551	2.1551	4.2141	4.2141	2.7845	2.7845	5.2371	5.2371	4.7314	4.2493	4.2493	7.2898	6.6697	6.6697
C3	1.5318	2.5601		3.9313	1.5317	5.1207	2.5606	6.4513	3.9278	2.1544	2.1544	2.7832	2.7832	1.0915	1.0915	4.2141	4.2141	2.1551	2.1551	5.2371	5.2371	2.7845	2.7845	7.2898	6.6697	6.6697	4.7314	4.2493	4.2493
C4	2.5602	1.5317	3.9313		5.1204	1.5317	6.4558	2.5551	7.6755	2.7832	2.7832	2.1543	2.1543	4.2131	4.2131	1.0916	1.0916	5.2364	5.2364	2.1543	2.1543	6.6324	6.6324	3.5012	2.8213	2.8213	8.5888	7.7985	7.7985
C5	2.5602	3.9313	1.5317	5.1204		6.4558	1.5317	7.6755	2.5551	2.7832	2.7832	4.2131	4.2131	2.1543	2.1543	5.2364	5.2364	1.0916	1.0916	6.6324	6.6324	2.1543	2.1543	8.5888	7.7985	7.7985	3.5012	2.8213	2.8213
C6	3.9316	2.5606	5.1207	1.5317	6.4558		7.6813	1.5306	8.9959	4.2133	4.2133	2.7836	2.7836	5.2359	5.2359	2.1536	2.1536	6.6321	6.6321	1.0907	1.0907	7.7599	7.7599	2.1770	2.1759	2.1759	9.8494	9.1667	9.1667
C7	3.9316	5.1207	2.5606	6.4558	1.5317	7.6813		8.9959	1.5306	4.2133	4.2133	5.2359	5.2359	2.7836	2.7836	6.6321	6.6321	2.1536	2.1536	7.7599	7.7599	1.0907	1.0907	9.8494	9.1667	9.1667	2.1770	2.1759	2.1759
C8	5.1153	3.9278	6.4513	2.5551	7.6755	1.5306	8.9959		10.2306	5.2296	5.2296	4.2109	4.2109	6.6276	6.6276	2.7760	2.7760	7.7532	7.7532	2.1537	2.1537	9.1244	9.1244	1.0886	1.0893	1.0893	11.1392	10.3342	10.3342
C9	5.1153	6.4513	3.9278	7.6755	2.5551	8.9959	1.5306	10.2306		5.2296	5.2296	6.6276	6.6276	4.2109	4.2109	7.7532	7.7532	2.7760	2.7760	9.1244	9.1244	2.1537	2.1537	11.1392	10.3342	10.3342	1.0886	1.0893	1.0893
H10	1.0914	2.1544	2.1544	2.7832	2.7832	4.2133	4.2133	5.2296	5.2296		1.7445	2.5052	3.0528	3.0528	2.5052	2.5612	3.0989	3.0989	2.5612	4.7367	4.4038	4.4038	4.7367	6.2018	5.4504	5.1615	6.2018	5.1615	5.4504
H11	1.0914	2.1544	2.1544	2.7832	2.7832	4.2133	4.2133	5.2296	5.2296	1.7445		3.0528	2.5052	2.5052	3.0528	3.0989	2.5612	2.5612	3.0989	4.4038	4.7367	4.7367	4.4038	6.2018	5.1615	5.4504	6.2018	5.4504	5.1615
H12	2.1545	1.0915	2.7832	2.1543	4.2131	2.7836	5.2359	4.2109	6.6276	2.5052	3.0528		1.7446	3.0982	2.5603	2.5056	3.0532	4.7368	4.4038	3.0995	2.5621	5.1224	5.4112	4.8856	4.7682	4.4350	7.3909	6.7896	7.0118
H13	2.1545	1.0915	2.7832	2.1543	4.2131	2.7836	5.2359	4.2109	6.6276	3.0528	2.5052	1.7446		2.5603	3.0982	3.0532	2.5056	4.4038	4.7368	2.5621	3.0995	5.4112	5.1224	4.8856	4.4350	4.7682	7.3909	7.0118	6.7896
H14	2.1545	2.7832	1.0915	4.2131	2.1543	5.2359	2.7836	6.6276	4.2109	3.0528	2.5052	3.0982	2.5603		1.7446	4.7368	4.4038	2.5056	3.0532	5.1224	5.4112	3.0995	2.5621	7.3909	6.7896	7.0118	4.8856	4.7682	4.4350
H15	2.1545	2.7832	1.0915	4.2131	2.1543	5.2359	2.7836	6.6276	4.2109	2.5052	3.0528	2.5603	3.0982	1.7446		4.4038	4.7368	3.0532	2.5056	5.4112	5.1224	2.5621	3.0995	7.3909	7.0118	6.7896	4.8856	4.4350	4.7682
H16	2.7841	2.1551	4.2141	1.0916	5.2364	2.1536	6.6321	2.7760	7.7532	2.5612	3.0989	2.5056	3.0532	4.7368	4.4038		1.7446	5.4114	5.1224	3.0519	2.5043	6.7553	6.9769	3.7756	3.1350	2.6003	8.7057	7.7227	7.9188
H17	2.7841	2.1551	4.2141	1.0916	5.2364	2.1536	6.6321	2.7760	7.7532	3.0989	2.5612	3.0532	2.5056	4.4038	4.7368	1.7446		5.1224	5.4114	2.5043	3.0519	6.9769	6.7553	3.7756	2.6003	3.1350	8.7057	7.9188	7.7227
H18	2.7841	4.2141	2.1551	5.2364	1.0916	6.6321	2.1536	7.7532	2.7760	3.0989	2.5612	4.7368	4.4038	2.5056	3.0532	5.4114	5.1224		1.7446	6.7553	6.9769	3.0519	2.5043	8.7057	7.7227	7.9188	3.7756	3.1350	2.6003
H19	2.7841	4.2141	2.1551	5.2364	1.0916	6.6321	2.1536	7.7532	2.7760	2.5612	3.0989	4.4038	4.7368	3.0532	2.5056	5.1224	5.4114	1.7446		6.9769	6.7553	2.5043	3.0519	8.7057	7.9188	7.7227	3.7756	2.6003	3.1350
H20	4.2143	2.7845	5.2371	2.1543	6.6324	1.0907	7.7599	2.1537	9.1244	4.7367	4.4038	3.0995	2.5621	5.1224	5.4112	3.0519	2.5043	6.7553	6.9769		1.7442	7.8799	7.6845	2.4925	2.5175	3.0666	9.9259	9.4197	9.2555
H21	4.2143	2.7845	5.2371	2.1543	6.6324	1.0907	7.7599	2.1537	9.1244	4.4038	4.7367	2.5621	3.0995	5.4112	5.1224	2.5043	3.0519	6.9769	6.7553	1.7442		7.6845	7.8799	2.4925	3.0666	2.5175	9.9259	9.2555	9.4197
H22	4.2143	5.2371	2.7845	6.6324	2.1543	7.7599	1.0907	9.1244	2.1537	4.4038	4.7367	5.1224	5.4112	3.0995	2.5621	6.7553	6.9769	3.0519	2.5043	7.8799	7.6845		1.7442	9.9259	9.4197	9.2555	2.4925	2.5175	3.0666
H23	4.2143	5.2371	2.7845	6.6324	2.1543	7.7599	1.0907	9.1244	2.1537	4.7367	4.4038	5.4112	5.1224	2.5621	3.0995	6.9769	6.7553	2.5043	3.0519	7.6845	7.8799	1.7442		9.9259	9.2555	9.4197	2.4925	3.0666	2.5175
H24	6.0381	4.7314	7.2898	3.5012	8.5888	2.1770	9.8494	1.0886	11.1392	6.2018	6.2018	4.8856	4.8856	7.3909	7.3909	3.7756	3.7756	8.7057	8.7057	2.4925	2.4925	9.9259	9.9259		1.7585	1.7585	12.0126	11.2737	11.2737
H25	5.2758	4.2493	6.6697	2.8213	7.7985	2.1759	9.1667	1.0893	10.3342	5.4504	5.1615	4.7682	4.4350	6.7896	7.0118	3.1350	2.6003	7.7227	7.9188	2.5175	3.0666	9.4197	9.2555	1.7585		1.7578	11.2737	10.4715	10.3229
H26	5.2758	4.2493	6.6697	2.8213	7.7985	2.1759	9.1667	1.0893	10.3342	5.1615	5.4504	4.4350	4.7682	7.0118	6.7896	2.6003	3.1350	7.9188	7.7227	3.0666	2.5175	9.2555	9.4197	1.7585	1.7578		11.2737	10.3229	10.4715
H27	6.0381	7.2898	4.7314	8.5888	3.5012	9.8494	2.1770	11.1392	1.0886	6.2018	6.2018	7.3909	7.3909	4.8856	4.8856	8.7057	8.7057	3.7756	3.7756	9.9259	9.9259	2.4925	2.4925	12.0126	11.2737	11.2737		1.7585	1.7585
H28	5.2758	6.6697	4.2493	7.7985	2.8213	9.1667	2.1759	10.3342	1.0893	5.1615	5.4504	6.7896	7.0118	4.7682	4.4350	7.7227	7.9188	3.1350	2.6003	9.4197	9.2555	2.5175	3.0666	11.2737	10.4715	10.3229	1.7585		1.7578
H29	5.2758	6.6697	4.2493	7.7985	2.8213	9.1667	2.1759	10.3342	1.0893	5.4504	5.1615	7.0118	6.7896	4.4350	4.7682	7.9188	7.7227	2.6003	3.1350	9.2555	9.4197	3.0666	2.5175	11.2737	10.3229	10.4715	1.7585	1.7578

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.379	C1	C2	H12	109.280
C1	C2	H13	109.280	C1	C3	C5	113.379
C1	C3	H14	109.280	C1	C3	H15	109.280
C2	C1	C3	113.371	C2	C1	H10	109.277
C2	C1	H11	109.277	C2	C4	C6	113.413
C2	C4	H16	109.324	C2	C4	H17	109.324
C3	C1	H10	109.277	C3	C1	H11	109.277
C3	C5	C7	113.413	C3	C5	H18	109.324
C3	C5	H19	109.324	C4	C2	H12	109.270
C4	C2	H13	109.270	C4	C6	C8	113.108
C4	C6	H20	109.317	C4	C6	H21	109.317
C5	C3	H14	109.270	C5	C3	H15	109.270
C5	C7	C9	113.108	C5	C7	H22	109.317
C5	C7	H23	109.317	C6	C4	H16	109.213
C6	C4	H17	109.213	C6	C8	H24	111.317
C6	C8	H25	111.189	C6	C8	H26	111.189
C7	C5	H14	96.626	C7	C5	H15	96.626
C7	C9	H27	111.317	C7	C9	H28	111.189
C7	C9	H29	111.189	C8	C6	H20	109.346
C8	C6	H21	109.346	C9	C7	H22	109.346
C9	C7	H23	109.346	H10	C1	H11	106.103
H12	C2	H13	106.105	H14	C3	H15	106.105
H16	C4	H17	106.092	H18	C5	H19	106.092
H20	C6	H21	106.171	H22	C7	H23	106.171
H24	C8	H25	107.690	H24	C8	H26	107.690
H25	C8	H26	107.586	H27	C9	H28	107.690
H27	C9	H29	107.690	H28	C9	H29	107.586

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)