CCCBDB calculation results Page

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

Energy calculated at CCD/6-31G*

	hartrees
Energy at 0K	-353.760327
Energy at 298.15K	-353.782022
HF Energy	-352.470076
Nuclear repulsion energy	444.243819

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 CCD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3150	2982	44.16
2	A₁	3070	2906	23.90
3	A₁	3064	2900	152.96
4	A₁	3057	2893	21.72
5	A₁	3049	2886	0.76
6	A₁	3047	2884	1.29
7	A₁	1570	1486	9.31
8	A₁	1561	1477	0.84
9	A₁	1549	1466	0.35
10	A₁	1547	1464	0.01
11	A₁	1542	1460	0.03
12	A₁	1470	1391	3.26
13	A₁	1465	1387	0.16
14	A₁	1412	1336	0.01
15	A₁	1319	1249	0.01
16	A₁	1192	1128	0.59
17	A₁	1117	1057	0.48
18	A₁	1080	1022	0.29
19	A₁	1057	1001	0.24
20	A₁	927	877	0.97
21	A₁	510	482	0.02
22	A₁	299	283	0.02
23	A₁	247	234	0.00
24	A₁	65	61	0.00
25	A₂	3148	2979	0.00
26	A₂	3111	2944	0.00
27	A₂	3093	2927	0.00
28	A₂	3078	2914	0.00
29	A₂	1553	1470	0.00
30	A₂	1375	1302	0.00
31	A₂	1357	1284	0.00
32	A₂	1344	1272	0.00
33	A₂	1273	1205	0.00
34	A₂	1070	1012	0.00
35	A₂	935	885	0.00
36	A₂	800	757	0.00
37	A₂	744	704	0.00
38	A₂	255	242	0.00
39	A₂	161	152	0.00
40	A₂	101	96	0.00
41	A₂	55	52	0.00
42	B₁	3148	2979	106.88
43	B₁	3117	2950	156.51
44	B₁	3102	2936	1.52
45	B₁	3084	2919	0.13
46	B₁	3076	2912	0.04
47	B₁	1553	1470	12.95
48	B₁	1372	1298	0.01
49	B₁	1364	1291	0.92
50	B₁	1309	1239	0.04
51	B₁	1252	1185	0.02
52	B₁	1009	955	0.36
53	B₁	862	816	0.70
54	B₁	761	720	1.19
55	B₁	739	699	5.48
56	B₁	255	241	0.00
57	B₁	158	150	0.00
58	B₁	114	107	0.00
59	B₁	41	39	0.00
60	B₂	3150	2982	29.16
61	B₂	3070	2906	40.56
62	B₂	3063	2899	0.02
63	B₂	3051	2888	0.07
64	B₂	3046	2883	0.00
65	B₂	1566	1482	0.41
66	B₂	1554	1471	0.97
67	B₂	1546	1463	1.18
68	B₂	1543	1460	0.00
69	B₂	1471	1392	0.09
70	B₂	1470	1391	2.66
71	B₂	1446	1368	0.47
72	B₂	1367	1294	1.14
73	B₂	1271	1203	1.12
74	B₂	1142	1081	4.64
75	B₂	1114	1054	0.04
76	B₂	1106	1047	0.04
77	B₂	1038	982	0.03
78	B₂	930	880	2.24
79	B₂	468	443	0.08
80	B₂	407	386	0.04
81	B₂	165	156	0.00

Unscaled Zero Point Vibrational Energy (zpe) 61556.2 cm^-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 58262.9 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 CCD/6-31G*

A	B	C
0.31081	0.01154	0.01134

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

Geometric Data calculated at CCD/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	3.835	-0.479
C7	0.000	-3.835	-0.479
C8	0.000	5.107	0.371
C9	0.000	-5.107	0.371
H10	0.880	0.000	1.022
H11	-0.880	0.000	1.022
H12	0.880	1.278	-1.141
H13	-0.880	1.278	-1.141
H14	-0.880	-1.278	-1.141
H15	0.880	-1.278	-1.141
H16	0.880	2.557	1.023
H17	-0.880	2.557	1.023
H18	-0.880	-2.557	1.023
H19	0.880	-2.557	1.023
H20	-0.880	3.834	-1.139
H21	0.880	3.834	-1.139
H22	0.880	-3.834	-1.139
H23	-0.880	-3.834	-1.139
H24	0.000	6.008	-0.256
H25	-0.886	5.146	1.017
H26	0.886	5.146	1.017
H27	0.000	-6.008	-0.256
H28	0.886	-5.146	1.017
H29	-0.886	-5.146	1.017

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		1.5305	1.5305	2.5564	2.5564	3.9263	3.9263	5.1071	5.1071	1.1008	1.1008	2.1603	2.1603	2.1603	2.1603	2.7839	2.7839	2.7839	2.7839	4.2097	4.2097	4.2097	4.2097	6.0391	5.2629	5.2629	6.0391	5.2629	5.2629
C2	1.5305		2.5565	1.5303	3.9259	2.5570	5.1135	3.9222	6.4418	2.1603	2.1603	1.1008	1.1008	2.7835	2.7835	2.1606	2.1606	4.2121	4.2121	2.7816	2.7816	5.2286	5.2286	4.7346	4.2411	4.2411	7.2893	6.6558	6.6558
C3	1.5305	2.5565		3.9259	1.5303	5.1135	2.5570	6.4418	3.9222	2.1603	2.1603	2.7835	2.7835	1.1008	1.1008	4.2121	4.2121	2.1606	2.1606	5.2286	5.2286	2.7816	2.7816	7.2893	6.6558	6.6558	4.7346	4.2411	4.2411
C4	2.5564	1.5303	3.9259		5.1128	1.5303	6.4467	2.5507	7.6635	2.7834	2.7834	2.1602	2.1602	4.2116	4.2116	1.1009	1.1009	5.2305	5.2305	2.1579	2.1579	6.6224	6.6224	3.5058	2.8146	2.8146	8.5861	7.7811	7.7811
C5	2.5564	3.9259	1.5303	5.1128		6.4467	1.5303	7.6635	2.5507	2.7834	2.7834	4.2116	4.2116	2.1602	2.1602	5.2305	5.2305	1.1009	1.1009	6.6224	6.6224	2.1579	2.1579	8.5861	7.7811	7.7811	3.5058	2.8146	2.8146
C6	3.9263	2.5570	5.1135	1.5303	6.4467		7.6705	1.5296	8.9826	4.2118	4.2118	2.7841	2.7841	5.2308	5.2308	2.1596	2.1596	6.6250	6.6250	1.0998	1.0998	7.7472	7.7472	2.1838	2.1775	2.1775	9.8454	9.1482	9.1482
C7	3.9263	5.1135	2.5570	6.4467	1.5303	7.6705		8.9826	1.5296	4.2118	4.2118	5.2308	5.2308	2.7841	2.7841	6.6250	6.6250	2.1596	2.1596	7.7472	7.7472	1.0998	1.0998	9.8454	9.1482	9.1482	2.1838	2.1775	2.1775
C8	5.1071	3.9222	6.4418	2.5507	7.6635	1.5296	8.9826		10.2142	5.2232	5.2232	4.2096	4.2096	6.6207	6.6207	2.7754	2.7754	7.7419	7.7419	2.1623	2.1623	9.1098	9.1098	1.0967	1.0973	1.0973	11.1323	10.3118	10.3118
C9	5.1071	6.4418	3.9222	7.6635	2.5507	8.9826	1.5296	10.2142		5.2232	5.2232	6.6207	6.6207	4.2096	4.2096	7.7419	7.7419	2.7754	2.7754	9.1098	9.1098	2.1623	2.1623	11.1323	10.3118	10.3118	1.0967	1.0973	1.0973
H10	1.1008	2.1603	2.1603	2.7834	2.7834	4.2118	4.2118	5.2232	5.2232		1.7603	2.5133	3.0684	3.0684	2.5133	2.5570	3.1043	3.1043	2.5570	4.7399	4.4011	4.4011	4.7399	6.2047	5.4409	5.1463	6.2047	5.1463	5.4409
H11	1.1008	2.1603	2.1603	2.7834	2.7834	4.2118	4.2118	5.2232	5.2232	1.7603		3.0684	2.5133	2.5133	3.0684	3.1043	2.5570	2.5570	3.1043	4.4011	4.7399	4.7399	4.4011	6.2047	5.1463	5.4409	6.2047	5.4409	5.1463
H12	2.1603	1.1008	2.7835	2.1602	4.2116	2.7841	5.2308	4.2096	6.6207	2.5133	3.0684		1.7603	3.1040	2.5566	2.5135	3.0686	4.7424	4.4036	3.1026	2.5552	5.1118	5.4062	4.8914	4.7684	4.4293	7.3921	6.7773	7.0037
H13	2.1603	1.1008	2.7835	2.1602	4.2116	2.7841	5.2308	4.2096	6.6207	3.0684	2.5133	1.7603		2.5566	3.1040	3.0686	2.5135	4.4036	4.7424	2.5552	3.1026	5.4062	5.1118	4.8914	4.4293	4.7684	7.3921	7.0037	6.7773
H14	2.1603	2.7835	1.1008	4.2116	2.1602	5.2308	2.7841	6.6207	4.2096	3.0684	2.5133	3.1040	2.5566		1.7603	4.7424	4.4036	2.5135	3.0686	5.1118	5.4062	3.1026	2.5552	7.3921	6.7773	7.0037	4.8914	4.7684	4.4293
H15	2.1603	2.7835	1.1008	4.2116	2.1602	5.2308	2.7841	6.6207	4.2096	2.5133	3.0684	2.5566	3.1040	1.7603		4.4036	4.7424	3.0686	2.5135	5.4062	5.1118	2.5552	3.1026	7.3921	7.0037	6.7773	4.8914	4.4293	4.7684
H16	2.7839	2.1606	4.2121	1.1009	5.2305	2.1596	6.6250	2.7754	7.7419	2.5570	3.1043	2.5135	3.0686	4.7424	4.4036		1.7603	5.4084	5.1139	3.0660	2.5107	6.7463	6.9720	3.7835	3.1343	2.5893	8.7040	7.7032	7.9031
H17	2.7839	2.1606	4.2121	1.1009	5.2305	2.1596	6.6250	2.7754	7.7419	3.1043	2.5570	3.0686	2.5135	4.4036	4.7424	1.7603		5.1139	5.4084	2.5107	3.0660	6.9720	6.7463	3.7835	2.5893	3.1343	8.7040	7.9031	7.7032
H18	2.7839	4.2121	2.1606	5.2305	1.1009	6.6250	2.1596	7.7419	2.7754	3.1043	2.5570	4.7424	4.4036	2.5135	3.0686	5.4084	5.1139		1.7603	6.7463	6.9720	3.0660	2.5107	8.7040	7.7032	7.9031	3.7835	3.1343	2.5893
H19	2.7839	4.2121	2.1606	5.2305	1.1009	6.6250	2.1596	7.7419	2.7754	2.5570	3.1043	4.4036	4.7424	3.0686	2.5135	5.1139	5.4084	1.7603		6.9720	6.7463	2.5107	3.0660	8.7040	7.9031	7.7032	3.7835	2.5893	3.1343
H20	4.2097	2.7816	5.2286	2.1579	6.6224	1.0998	7.7472	2.1623	9.1098	4.7399	4.4011	3.1026	2.5552	5.1118	5.4062	3.0660	2.5107	6.7463	6.9720		1.7592	7.8663	7.6670	2.5063	2.5242	3.0805	9.9198	9.4022	9.2350
H21	4.2097	2.7816	5.2286	2.1579	6.6224	1.0998	7.7472	2.1623	9.1098	4.4011	4.7399	2.5552	3.1026	5.4062	5.1118	2.5107	3.0660	6.9720	6.7463	1.7592		7.6670	7.8663	2.5063	3.0805	2.5242	9.9198	9.2350	9.4022
H22	4.2097	5.2286	2.7816	6.6224	2.1579	7.7472	1.0998	9.1098	2.1623	4.4011	4.7399	5.1118	5.4062	3.1026	2.5552	6.7463	6.9720	3.0660	2.5107	7.8663	7.6670		1.7592	9.9198	9.4022	9.2350	2.5063	2.5242	3.0805
H23	4.2097	5.2286	2.7816	6.6224	2.1579	7.7472	1.0998	9.1098	2.1623	4.7399	4.4011	5.4062	5.1118	2.5552	3.1026	6.9720	6.7463	2.5107	3.0660	7.6670	7.8663	1.7592		9.9198	9.2350	9.4022	2.5063	3.0805	2.5242
H24	6.0391	4.7346	7.2893	3.5058	8.5861	2.1838	9.8454	1.0967	11.1323	6.2047	6.2047	4.8914	4.8914	7.3921	7.3921	3.7835	3.7835	8.7040	8.7040	2.5063	2.5063	9.9198	9.9198		1.7735	1.7735	12.0151	11.2610	11.2610
H25	5.2629	4.2411	6.6558	2.8146	7.7811	2.1775	9.1482	1.0973	10.3118	5.4409	5.1463	4.7684	4.4293	6.7773	7.0037	3.1343	2.5893	7.7032	7.9031	2.5242	3.0805	9.4022	9.2350	1.7735		1.7722	11.2610	10.4440	10.2925
H26	5.2629	4.2411	6.6558	2.8146	7.7811	2.1775	9.1482	1.0973	10.3118	5.1463	5.4409	4.4293	4.7684	7.0037	6.7773	2.5893	3.1343	7.9031	7.7032	3.0805	2.5242	9.2350	9.4022	1.7735	1.7722		11.2610	10.2925	10.4440
H27	6.0391	7.2893	4.7346	8.5861	3.5058	9.8454	2.1838	11.1323	1.0967	6.2047	6.2047	7.3921	7.3921	4.8914	4.8914	8.7040	8.7040	3.7835	3.7835	9.9198	9.9198	2.5063	2.5063	12.0151	11.2610	11.2610		1.7735	1.7735
H28	5.2629	6.6558	4.2411	7.7811	2.8146	9.1482	2.1775	10.3118	1.0973	5.1463	5.4409	6.7773	7.0037	4.7684	4.4293	7.7032	7.9031	3.1343	2.5893	9.4022	9.2350	2.5242	3.0805	11.2610	10.4440	10.2925	1.7735		1.7722
H29	5.2629	6.6558	4.2411	7.7811	2.8146	9.1482	2.1775	10.3118	1.0973	5.4409	5.1463	7.0037	6.7773	4.4293	4.7684	7.9031	7.7032	2.5893	3.1343	9.2350	9.4022	3.0805	2.5242	11.2610	10.2925	10.4440	1.7735	1.7722

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.278	C1	C2	H12	109.286
C1	C2	H13	109.286	C1	C3	C5	113.278
C1	C3	H14	109.286	C1	C3	H15	109.286
C2	C1	C3	113.276	C2	C1	H10	109.287
C2	C1	H11	109.287	C2	C4	C6	113.327
C2	C4	H16	109.314	C2	C4	H17	109.314
C3	C1	H10	109.287	C3	C1	H11	109.287
C3	C5	C7	113.327	C3	C5	H18	109.314
C3	C5	H19	109.314	C4	C2	H12	109.285
C4	C2	H13	109.285	C4	C6	C8	112.937
C4	C6	H20	109.169	C4	C6	H21	109.169
C5	C3	H14	109.285	C5	C3	H15	109.285
C5	C7	C9	112.937	C5	C7	H22	109.169
C5	C7	H23	109.169	C6	C4	H16	109.238
C6	C4	H17	109.238	C6	C8	H24	111.442
C6	C8	H25	110.901	C6	C8	H26	110.901
C7	C5	H14	96.455	C7	C5	H15	96.455
C7	C9	H27	111.442	C7	C9	H28	110.901
C7	C9	H29	110.901	C8	C6	H20	109.562
C8	C6	H21	109.562	C9	C7	H22	109.562
C9	C7	H23	109.562	H10	C1	H11	106.171
H12	C2	H13	106.174	H14	C3	H15	106.174
H16	C4	H17	106.159	H18	C5	H19	106.159
H20	C6	H21	106.218	H22	C7	H23	106.218
H24	C8	H25	107.865	H24	C8	H26	107.865
H25	C8	H26	107.711	H27	C9	H28	107.865
H27	C9	H29	107.865	H28	C9	H29	107.711

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₂₀ (Nonane)

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

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)