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	-353.266540
Energy at 298.15K	-353.288162
HF Energy	-352.320671
Nuclear repulsion energy	439.352930

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	3086	2961	53.79
2	A₁	3010	2888	16.47
3	A₁	3000	2878	171.13
4	A₁	2992	2871	36.82
5	A₁	2984	2863	0.91
6	A₁	2982	2861	1.12
7	A₁	1571	1508	8.95
8	A₁	1561	1498	1.20
9	A₁	1551	1488	0.40
10	A₁	1547	1484	0.00
11	A₁	1544	1481	0.00
12	A₁	1472	1413	2.99
13	A₁	1438	1379	0.67
14	A₁	1414	1356	0.15
15	A₁	1337	1283	0.00
16	A₁	1176	1128	0.79
17	A₁	1097	1052	0.36
18	A₁	1051	1009	0.32
19	A₁	1034	992	0.22
20	A₁	907	870	0.74
21	A₁	508	487	0.02
22	A₁	296	284	0.02
23	A₁	243	233	0.00
24	A₁	64	61	0.00
25	A₂	3083	2959	0.00
26	A₂	3044	2921	0.00
27	A₂	3024	2901	0.00
28	A₂	3008	2886	0.00
29	A₂	1554	1491	0.00
30	A₂	1366	1311	0.00
31	A₂	1349	1294	0.00
32	A₂	1341	1287	0.00
33	A₂	1281	1230	0.00
34	A₂	1072	1028	0.00
35	A₂	943	905	0.00
36	A₂	807	775	0.00
37	A₂	743	713	0.00
38	A₂	243	233	0.00
39	A₂	155	149	0.00
40	A₂	96	92	0.00
41	A₂	56	53	0.00
42	B₁	3084	2959	137.21
43	B₁	3052	2929	172.13
44	B₁	3034	2911	2.22
45	B₁	3014	2892	0.06
46	B₁	3006	2884	0.02
47	B₁	1554	1491	12.36
48	B₁	1363	1308	0.01
49	B₁	1357	1302	0.87
50	B₁	1312	1259	0.05
51	B₁	1264	1213	0.02
52	B₁	1014	973	0.39
53	B₁	870	835	0.71
54	B₁	765	734	1.16
55	B₁	733	704	5.29
56	B₁	243	233	0.00
57	B₁	150	144	0.00
58	B₁	111	107	0.00
59	B₁	38	37	0.00
60	B₂	3086	2961	35.77
61	B₂	3010	2888	44.07
62	B₂	2999	2877	0.55
63	B₂	2987	2866	0.05
64	B₂	2982	2861	0.01
65	B₂	1567	1504	0.29
66	B₂	1555	1492	1.51
67	B₂	1548	1485	1.35
68	B₂	1544	1481	0.00
69	B₂	1472	1412	2.39
70	B₂	1434	1376	0.01
71	B₂	1433	1375	1.36
72	B₂	1380	1324	0.58
73	B₂	1288	1236	0.00
74	B₂	1135	1089	7.90
75	B₂	1095	1051	0.05
76	B₂	1082	1038	0.03
77	B₂	1002	961	0.05
78	B₂	915	878	1.78
79	B₂	464	445	0.08
80	B₂	404	388	0.04
81	B₂	164	157	0.00

Unscaled Zero Point Vibrational Energy (zpe) 60768.6 cm^-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 58307.5 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 CCD/6-31G

A	B	C
0.30560	0.01125	0.01106

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	0.366
C2	0.000	1.294	-0.485
C3	0.000	-1.294	-0.485
C4	0.000	2.589	0.366
C5	0.000	-2.589	0.366
C6	0.000	3.884	-0.485
C7	0.000	-3.884	-0.485
C8	0.000	5.173	0.374
C9	0.000	-5.173	0.374
H10	0.887	0.000	1.029
H11	-0.887	0.000	1.029
H12	0.887	1.294	-1.148
H13	-0.887	1.294	-1.148
H14	-0.887	-1.294	-1.148
H15	0.887	-1.294	-1.148
H16	0.887	2.589	1.029
H17	-0.887	2.589	1.029
H18	-0.887	-2.589	1.029
H19	0.887	-2.589	1.029
H20	-0.886	3.880	-1.147
H21	0.886	3.880	-1.147
H22	0.886	-3.880	-1.147
H23	-0.886	-3.880	-1.147
H24	0.000	6.076	-0.260
H25	-0.892	5.210	1.022
H26	0.892	5.210	1.022
H27	0.000	-6.076	-0.260
H28	0.892	-5.210	1.022
H29	-0.892	-5.210	1.022

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		1.5495	1.5495	2.5888	2.5888	3.9762	3.9762	5.1730	5.1730	1.1076	1.1076	2.1810	2.1810	2.1810	2.1810	2.8160	2.8160	2.8160	2.8160	4.2580	4.2580	4.2580	4.2580	6.1079	5.3268	5.3268	6.1079	5.3268	5.3268
C2	1.5495		2.5889	1.5493	3.9755	2.5896	5.1785	3.9725	6.5242	2.1811	2.1811	1.1076	1.1076	2.8157	2.8157	2.1811	2.1811	4.2618	4.2618	2.8122	2.8122	5.2913	5.2913	4.7866	4.2900	4.2900	7.3736	6.7367	6.7367
C3	1.5495	2.5889		3.9755	1.5493	5.1785	2.5896	6.5242	3.9725	2.1811	2.1811	2.8157	2.8157	1.1076	1.1076	4.2618	4.2618	2.1811	2.1811	5.2913	5.2913	2.8122	2.8122	7.3736	6.7367	6.7367	4.7866	4.2900	4.2900
C4	2.5888	1.5493	3.9755		5.1776	1.5498	6.5286	2.5842	7.7618	2.8158	2.8158	2.1810	2.1810	4.2614	4.2614	1.1076	1.1076	5.2950	5.2950	2.1779	2.1779	6.7023	6.7023	3.5426	2.8460	2.8460	8.6871	7.8775	7.8775
C5	2.5888	3.9755	1.5493	5.1776		6.5286	1.5498	7.7618	2.5842	2.8158	2.8158	4.2614	4.2614	2.1810	2.1810	5.2950	5.2950	1.1076	1.1076	6.7023	6.7023	2.1779	2.1779	8.6871	7.8775	7.8775	3.5426	2.8460	2.8460
C6	3.9762	2.5896	5.1785	1.5498	6.5286		7.7681	1.5487	9.0976	4.2621	4.2621	2.8168	2.8168	5.2955	5.2955	2.1810	2.1810	6.7068	6.7068	1.1065	1.1065	7.8424	7.8424	2.2032	2.1971	2.1971	9.9623	9.2616	9.2616
C7	3.9762	5.1785	2.5896	6.5286	1.5498	7.7681		9.0976	1.5487	4.2621	4.2621	5.2955	5.2955	2.8168	2.8168	6.7068	6.7068	2.1810	2.1810	7.8424	7.8424	1.1065	1.1065	9.9623	9.2616	9.2616	2.2032	2.1971	2.1971
C8	5.1730	3.9725	6.5242	2.5842	7.7618	1.5487	9.0976		10.3459	5.2893	5.2893	4.2601	4.2601	6.7029	6.7029	2.8095	2.8095	7.8400	7.8400	2.1843	2.1843	9.2225	9.2225	1.1028	1.1038	1.1038	11.2665	10.4418	10.4418
C9	5.1730	6.5242	3.9725	7.7618	2.5842	9.0976	1.5487	10.3459		5.2893	5.2893	6.7029	6.7029	4.2601	4.2601	7.8400	7.8400	2.8095	2.8095	9.2225	9.2225	2.1843	2.1843	11.2665	10.4418	10.4418	1.1028	1.1038	1.1038
H10	1.1076	2.1811	2.1811	2.8158	2.8158	4.2621	4.2621	5.2893	5.2893		1.7744	2.5333	3.0929	3.0929	2.5333	2.5891	3.1387	3.1387	2.5891	4.7893	4.4488	4.4488	4.7893	6.2740	5.5060	5.2104	6.2740	5.2104	5.5060
H11	1.1076	2.1811	2.1811	2.8158	2.8158	4.2621	4.2621	5.2893	5.2893	1.7744		3.0929	2.5333	2.5333	3.0929	3.1387	2.5891	2.5891	3.1387	4.4488	4.7893	4.7893	4.4488	6.2740	5.2104	5.5060	6.2740	5.5060	5.2104
H12	2.1810	1.1076	2.8157	2.1810	4.2614	2.8168	5.2955	4.2601	6.7029	2.5333	3.0929		1.7744	3.1383	2.5885	2.5336	3.0932	4.7928	4.4523	3.1355	2.5857	5.1742	5.4697	4.9436	4.8182	4.4775	7.4762	6.8573	7.0845
H13	2.1810	1.1076	2.8157	2.1810	4.2614	2.8168	5.2955	4.2601	6.7029	3.0929	2.5333	1.7744		2.5885	3.1383	3.0932	2.5336	4.4523	4.7928	2.5857	3.1355	5.4697	5.1742	4.9436	4.4775	4.8182	7.4762	7.0845	6.8573
H14	2.1810	2.8157	1.1076	4.2614	2.1810	5.2955	2.8168	6.7029	4.2601	3.0929	2.5333	3.1383	2.5885		1.7744	4.7928	4.4523	2.5336	3.0932	5.1742	5.4697	3.1355	2.5857	7.4762	6.8573	7.0845	4.9436	4.8182	4.4775
H15	2.1810	2.8157	1.1076	4.2614	2.1810	5.2955	2.8168	6.7029	4.2601	2.5333	3.0929	2.5885	3.1383	1.7744		4.4523	4.7928	3.0932	2.5336	5.4697	5.1742	2.5857	3.1355	7.4762	7.0845	6.8573	4.9436	4.4775	4.8182
H16	2.8160	2.1811	4.2618	1.1076	5.2950	2.1810	6.7068	2.8095	7.8400	2.5891	3.1387	2.5336	3.0932	4.7928	4.4523		1.7743	5.4737	5.1781	3.0902	2.5307	6.8254	7.0520	3.8217	3.1683	2.6214	8.8050	7.7995	7.9999
H17	2.8160	2.1811	4.2618	1.1076	5.2950	2.1810	6.7068	2.8095	7.8400	3.1387	2.5891	3.0932	2.5336	4.4523	4.7928	1.7743		5.1781	5.4737	2.5307	3.0902	7.0520	6.8254	3.8217	2.6214	3.1683	8.8050	7.9999	7.7995
H18	2.8160	4.2618	2.1811	5.2950	1.1076	6.7068	2.1810	7.8400	2.8095	3.1387	2.5891	4.7928	4.4523	2.5336	3.0932	5.4737	5.1781		1.7743	6.8254	7.0520	3.0902	2.5307	8.8050	7.7995	7.9999	3.8217	3.1683	2.6214
H19	2.8160	4.2618	2.1811	5.2950	1.1076	6.7068	2.1810	7.8400	2.8095	2.5891	3.1387	4.4523	4.7928	3.0932	2.5336	5.1781	5.4737	1.7743		7.0520	6.8254	2.5307	3.0902	8.8050	7.9999	7.7995	3.8217	2.6214	3.1683
H20	4.2580	2.8122	5.2913	2.1779	6.7023	1.1065	7.8424	2.1843	9.2225	4.7893	4.4488	3.1355	2.5857	5.1742	5.4697	3.0902	2.5307	6.8254	7.0520		1.7725	7.9598	7.7599	2.5288	2.5451	3.1050	10.0344	9.5135	9.3457
H21	4.2580	2.8122	5.2913	2.1779	6.7023	1.1065	7.8424	2.1843	9.2225	4.4488	4.7893	2.5857	3.1355	5.4697	5.1742	2.5307	3.0902	7.0520	6.8254	1.7725		7.7599	7.9598	2.5288	3.1050	2.5451	10.0344	9.3457	9.5135
H22	4.2580	5.2913	2.8122	6.7023	2.1779	7.8424	1.1065	9.2225	2.1843	4.4488	4.7893	5.1742	5.4697	3.1355	2.5857	6.8254	7.0520	3.0902	2.5307	7.9598	7.7599		1.7725	10.0344	9.5135	9.3457	2.5288	2.5451	3.1050
H23	4.2580	5.2913	2.8122	6.7023	2.1779	7.8424	1.1065	9.2225	2.1843	4.7893	4.4488	5.4697	5.1742	2.5857	3.1355	7.0520	6.8254	2.5307	3.0902	7.7599	7.9598	1.7725		10.0344	9.3457	9.5135	2.5288	3.1050	2.5451
H24	6.1079	4.7866	7.3736	3.5426	8.6871	2.2032	9.9623	1.1028	11.2665	6.2740	6.2740	4.9436	4.9436	7.4762	7.4762	3.8217	3.8217	8.8050	8.8050	2.5288	2.5288	10.0344	10.0344		1.7856	1.7856	12.1515	11.3937	11.3937
H25	5.3268	4.2900	6.7367	2.8460	7.8775	2.1971	9.2616	1.1038	10.4418	5.5060	5.2104	4.8182	4.4775	6.8573	7.0845	3.1683	2.6214	7.7995	7.9999	2.5451	3.1050	9.5135	9.3457	1.7856		1.7848	11.3937	10.5726	10.4209
H26	5.3268	4.2900	6.7367	2.8460	7.8775	2.1971	9.2616	1.1038	10.4418	5.2104	5.5060	4.4775	4.8182	7.0845	6.8573	2.6214	3.1683	7.9999	7.7995	3.1050	2.5451	9.3457	9.5135	1.7856	1.7848		11.3937	10.4209	10.5726
H27	6.1079	7.3736	4.7866	8.6871	3.5426	9.9623	2.2032	11.2665	1.1028	6.2740	6.2740	7.4762	7.4762	4.9436	4.9436	8.8050	8.8050	3.8217	3.8217	10.0344	10.0344	2.5288	2.5288	12.1515	11.3937	11.3937		1.7856	1.7856
H28	5.3268	6.7367	4.2900	7.8775	2.8460	9.2616	2.1971	10.4418	1.1038	5.2104	5.5060	6.8573	7.0845	4.8182	4.4775	7.7995	7.9999	3.1683	2.6214	9.5135	9.3457	2.5451	3.1050	11.3937	10.5726	10.4209	1.7856		1.7848
H29	5.3268	6.7367	4.2900	7.8775	2.8460	9.2616	2.1971	10.4418	1.1038	5.5060	5.2104	7.0845	6.8573	4.4775	4.8182	7.9999	7.7995	2.6214	3.1683	9.3457	9.5135	3.1050	2.5451	11.3937	10.4209	10.5726	1.7856	1.7848

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.320	C1	C2	H12	109.201
C1	C2	H13	109.201	C1	C3	C5	113.320
C1	C3	H14	109.201	C1	C3	H15	109.201
C2	C1	C3	113.317	C2	C1	H10	109.210
C2	C1	H11	109.210	C2	C4	C6	113.354
C2	C4	H16	109.224	C2	C4	H17	109.224
C3	C1	H10	109.210	C3	C1	H11	109.210
C3	C5	C7	113.354	C3	C5	H18	109.224
C3	C5	H19	109.224	C4	C2	H12	109.218
C4	C2	H13	109.218	C4	C6	C8	113.022
C4	C6	H20	109.007	C4	C6	H21	109.007
C5	C3	H14	109.218	C5	C3	H15	109.218
C5	C7	C9	113.022	C5	C7	H22	109.007
C5	C7	H23	109.007	C6	C4	H16	109.184
C6	C4	H17	109.184	C6	C8	H24	111.273
C6	C8	H25	110.732	C6	C8	H26	110.732
C7	C5	H14	96.588	C7	C5	H15	96.588
C7	C9	H27	111.273	C7	C9	H28	110.732
C7	C9	H29	110.732	C8	C6	H20	109.573
C8	C6	H21	109.573	C9	C7	H22	109.573
C9	C7	H23	109.573	H10	C1	H11	106.456
H12	C2	H13	106.455	H14	C3	H15	106.455
H16	C4	H17	106.440	H18	C5	H19	106.440
H20	C6	H21	106.445	H22	C7	H23	106.445
H24	C8	H25	108.039	H24	C8	H26	108.039
H25	C8	H26	107.897	H27	C9	H28	108.039
H27	C9	H29	108.039	H28	C9	H29	107.897

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
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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)