CCCBDB calculation results Page

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

Energy calculated at CID/6-31G

	hartrees
Energy at 0K	-353.047185
Energy at 298.15K	-353.069139
HF Energy	-352.325858
Nuclear repulsion energy	442.881043

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 CID/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3200	2993	58.40
2	A₁	3126	2923	8.09
3	A₁	3116	2915	201.81
4	A₁	3109	2908	36.33
5	A₁	3103	2902	0.12
6	A₁	3098	2898	1.51
7	A₁	1627	1522	11.57
8	A₁	1617	1512	1.32
9	A₁	1606	1502	0.42
10	A₁	1603	1499	0.01
11	A₁	1600	1496	0.00
12	A₁	1531	1431	3.61
13	A₁	1498	1401	0.70
14	A₁	1472	1377	0.14
15	A₁	1393	1303	0.01
16	A₁	1225	1146	0.91
17	A₁	1138	1064	0.38
18	A₁	1092	1021	0.34
19	A₁	1077	1008	0.26
20	A₁	943	882	0.84
21	A₁	528	494	0.02
22	A₁	308	288	0.03
23	A₁	252	236	0.00
24	A₁	67	62	0.00
25	A₂	3198	2991	0.00
26	A₂	3161	2956	0.00
27	A₂	3139	2936	0.00
28	A₂	3124	2921	0.00
29	A₂	1610	1505	0.00
30	A₂	1422	1330	0.00
31	A₂	1403	1312	0.00
32	A₂	1393	1303	0.00
33	A₂	1328	1242	0.00
34	A₂	1114	1042	0.00
35	A₂	978	915	0.00
36	A₂	838	783	0.00
37	A₂	773	723	0.00
38	A₂	250	234	0.00
39	A₂	160	150	0.00
40	A₂	100	93	0.00
41	A₂	56	53	0.00
42	B₁	3198	2991	161.40
43	B₁	3171	2965	170.49
44	B₁	3151	2947	2.51
45	B₁	3130	2927	0.05
46	B₁	3122	2920	0.01
47	B₁	1610	1505	14.14
48	B₁	1419	1327	0.00
49	B₁	1411	1320	0.92
50	B₁	1362	1273	0.03
51	B₁	1309	1224	0.03
52	B₁	1053	985	0.44
53	B₁	903	844	0.83
54	B₁	794	743	1.36
55	B₁	764	715	5.97
56	B₁	250	234	0.00
57	B₁	156	146	0.00
58	B₁	114	107	0.00
59	B₁	40	38	0.00
60	B₂	3200	2993	38.26
61	B₂	3124	2922	47.87
62	B₂	3115	2913	1.78
63	B₂	3103	2902	0.22
64	B₂	3098	2898	0.00
65	B₂	1623	1518	0.38
66	B₂	1610	1506	1.74
67	B₂	1604	1500	1.39
68	B₂	1599	1496	0.01
69	B₂	1530	1431	3.22
70	B₂	1496	1399	0.01
71	B₂	1493	1396	1.40
72	B₂	1437	1344	0.55
73	B₂	1342	1255	0.04
74	B₂	1182	1106	8.84
75	B₂	1136	1062	0.04
76	B₂	1123	1050	0.01
77	B₂	1042	974	0.07
78	B₂	953	891	2.20
79	B₂	482	451	0.09
80	B₂	420	393	0.04
81	B₂	171	160	0.00

Unscaled Zero Point Vibrational Energy (zpe) 63106.8 cm^-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 59017.5 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 CID/6-31G

A	B	C
0.31096	0.01142	0.01122

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

Geometric Data calculated at CID/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.364
C2	0.000	1.285	-0.482
C3	0.000	-1.285	-0.482
C4	0.000	2.570	0.364
C5	0.000	-2.570	0.364
C6	0.000	3.855	-0.481
C7	0.000	-3.855	-0.481
C8	0.000	5.134	0.371
C9	0.000	-5.134	0.371
H10	0.878	0.000	1.020
H11	-0.878	0.000	1.020
H12	0.878	1.285	-1.138
H13	-0.878	1.285	-1.138
H14	-0.878	-1.285	-1.138
H15	0.878	-1.285	-1.138
H16	0.878	2.570	1.020
H17	-0.878	2.570	1.020
H18	-0.878	-2.570	1.020
H19	0.878	-2.570	1.020
H20	-0.877	3.852	-1.137
H21	0.877	3.852	-1.137
H22	0.877	-3.852	-1.137
H23	-0.877	-3.852	-1.137
H24	0.000	6.028	-0.256
H25	-0.883	5.174	1.013
H26	0.883	5.174	1.013
H27	0.000	-6.028	-0.256
H28	0.883	-5.174	1.013
H29	-0.883	-5.174	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		1.5381	1.5381	2.5695	2.5695	3.9466	3.9466	5.1342	5.1342	1.0963	1.0963	2.1628	2.1628	2.1628	2.1628	2.7941	2.7941	2.7941	2.7941	4.2266	4.2266	4.2266	4.2266	6.0602	5.2886	5.2886	6.0602	5.2886	5.2886
C2	1.5381		2.5696	1.5379	3.9460	2.5703	5.1399	3.9427	6.4754	2.1628	2.1628	1.0963	1.0963	2.7936	2.7936	2.1631	2.1631	4.2293	4.2293	2.7914	2.7914	5.2527	5.2527	4.7491	4.2590	4.2590	7.3168	6.6879	6.6879
C3	1.5381	2.5696		3.9460	1.5379	5.1399	2.5703	6.4754	3.9427	2.1628	2.1628	2.7936	2.7936	1.0963	1.0963	4.2293	4.2293	2.1631	2.1631	5.2527	5.2527	2.7914	2.7914	7.3168	6.6879	6.6879	4.7491	4.2590	4.2590
C4	2.5695	1.5379	3.9460		5.1391	1.5384	6.4799	2.5646	7.7037	2.7936	2.7936	2.1628	2.1628	4.2287	4.2287	1.0963	1.0963	5.2552	5.2552	2.1606	2.1606	6.6531	6.6531	3.5140	2.8256	2.8256	8.6203	7.8205	7.8205
C5	2.5695	3.9460	1.5379	5.1391		6.4799	1.5384	7.7037	2.5646	2.7936	2.7936	4.2287	4.2287	2.1628	2.1628	5.2552	5.2552	1.0963	1.0963	6.6531	6.6531	2.1606	2.1606	8.6203	7.8205	7.8205	3.5140	2.8256	2.8256
C6	3.9466	2.5703	5.1399	1.5384	6.4799		7.7102	1.5370	9.0295	4.2294	4.2294	2.7945	2.7945	5.2554	5.2554	2.1627	2.1627	6.6564	6.6564	1.0952	1.0952	7.7850	7.7850	2.1851	2.1802	2.1802	9.8862	9.1942	9.1942
C7	3.9466	5.1399	2.5703	6.4799	1.5384	7.7102		9.0295	1.5370	4.2294	4.2294	5.2554	5.2554	2.7945	2.7945	6.6564	6.6564	2.1627	2.1627	7.7850	7.7850	1.0952	1.0952	9.8862	9.1942	9.1942	2.1851	2.1802	2.1802
C8	5.1342	3.9427	6.4754	2.5646	7.7037	1.5370	9.0295		10.2683	5.2490	5.2490	4.2270	4.2270	6.6521	6.6521	2.7869	2.7869	7.7812	7.7812	2.1650	2.1650	9.1544	9.1544	1.0920	1.0929	1.0929	11.1802	10.3655	10.3655
C9	5.1342	6.4754	3.9427	7.7037	2.5646	9.0295	1.5370	10.2683		5.2490	5.2490	6.6521	6.6521	4.2270	4.2270	7.7812	7.7812	2.7869	2.7869	9.1544	9.1544	2.1650	2.1650	11.1802	10.3655	10.3655	1.0920	1.0929	1.0929
H10	1.0963	2.1628	2.1628	2.7936	2.7936	4.2294	4.2294	5.2490	5.2490		1.7557	2.5121	3.0648	3.0648	2.5121	2.5700	3.1125	3.1125	2.5700	4.7515	4.4156	4.4156	4.7515	6.2243	5.4652	5.1737	6.2243	5.1737	5.4652
H11	1.0963	2.1628	2.1628	2.7936	2.7936	4.2294	4.2294	5.2490	5.2490	1.7557		3.0648	2.5121	2.5121	3.0648	3.1125	2.5700	2.5700	3.1125	4.4156	4.7515	4.7515	4.4156	6.2243	5.1737	5.4652	6.2243	5.4652	5.1737
H12	2.1628	1.0963	2.7936	2.1628	4.2287	2.7945	5.2554	4.2270	6.6521	2.5121	3.0648		1.7557	3.1119	2.5693	2.5125	3.0651	4.7541	4.4181	3.1102	2.5678	5.1371	5.4286	4.9045	4.7808	4.4447	7.4184	6.8074	7.0315
H13	2.1628	1.0963	2.7936	2.1628	4.2287	2.7945	5.2554	4.2270	6.6521	3.0648	2.5121	1.7557		2.5693	3.1119	3.0651	2.5125	4.4181	4.7541	2.5678	3.1102	5.4286	5.1371	4.9045	4.4447	4.7808	7.4184	7.0315	6.8074
H14	2.1628	2.7936	1.0963	4.2287	2.1628	5.2554	2.7945	6.6521	4.2270	3.0648	2.5121	3.1119	2.5693		1.7557	4.7541	4.4181	2.5125	3.0651	5.1371	5.4286	3.1102	2.5678	7.4184	6.8074	7.0315	4.9045	4.7808	4.4447
H15	2.1628	2.7936	1.0963	4.2287	2.1628	5.2554	2.7945	6.6521	4.2270	2.5121	3.0648	2.5693	3.1119	1.7557		4.4181	4.7541	3.0651	2.5125	5.4286	5.1371	2.5678	3.1102	7.4184	7.0315	6.8074	4.9045	4.4447	4.7808
H16	2.7941	2.1631	4.2293	1.0963	5.2552	2.1627	6.6564	2.7869	7.7812	2.5700	3.1125	2.5125	3.0651	4.7541	4.4181		1.7556	5.4316	5.1401	3.0627	2.5101	6.7753	6.9989	3.7894	3.1433	2.6037	8.7369	7.7437	7.9414
H17	2.7941	2.1631	4.2293	1.0963	5.2552	2.1627	6.6564	2.7869	7.7812	3.1125	2.5700	3.0651	2.5125	4.4181	4.7541	1.7556		5.1401	5.4316	2.5101	3.0627	6.9989	6.7753	3.7894	2.6037	3.1433	8.7369	7.9414	7.7437
H18	2.7941	4.2293	2.1631	5.2552	1.0963	6.6564	2.1627	7.7812	2.7869	3.1125	2.5700	4.7541	4.4181	2.5125	3.0651	5.4316	5.1401		1.7556	6.7753	6.9989	3.0627	2.5101	8.7369	7.7437	7.9414	3.7894	3.1433	2.6037
H19	2.7941	4.2293	2.1631	5.2552	1.0963	6.6564	2.1627	7.7812	2.7869	2.5700	3.1125	4.4181	4.7541	3.0651	2.5125	5.1401	5.4316	1.7556		6.9989	6.7753	2.5101	3.0627	8.7369	7.9414	7.7437	3.7894	2.6037	3.1433
H20	4.2266	2.7914	5.2527	2.1606	6.6531	1.0952	7.7850	2.1650	9.1544	4.7515	4.4156	3.1102	2.5678	5.1371	5.4286	3.0627	2.5101	6.7753	6.9989		1.7540	7.9021	7.7049	2.5063	2.5243	3.0774	9.9589	9.4444	9.2789
H21	4.2266	2.7914	5.2527	2.1606	6.6531	1.0952	7.7850	2.1650	9.1544	4.4156	4.7515	2.5678	3.1102	5.4286	5.1371	2.5101	3.0627	6.9989	6.7753	1.7540		7.7049	7.9021	2.5063	3.0774	2.5243	9.9589	9.2789	9.4444
H22	4.2266	5.2527	2.7914	6.6531	2.1606	7.7850	1.0952	9.1544	2.1650	4.4156	4.7515	5.1371	5.4286	3.1102	2.5678	6.7753	6.9989	3.0627	2.5101	7.9021	7.7049		1.7540	9.9589	9.4444	9.2789	2.5063	2.5243	3.0774
H23	4.2266	5.2527	2.7914	6.6531	2.1606	7.7850	1.0952	9.1544	2.1650	4.7515	4.4156	5.4286	5.1371	2.5678	3.1102	6.9989	6.7753	2.5101	3.0627	7.7049	7.9021	1.7540		9.9589	9.2789	9.4444	2.5063	3.0774	2.5243
H24	6.0602	4.7491	7.3168	3.5140	8.6203	2.1851	9.8862	1.0920	11.1802	6.2243	6.2243	4.9045	4.9045	7.4184	7.4184	3.7894	3.7894	8.7369	8.7369	2.5063	2.5063	9.9589	9.9589		1.7668	1.7668	12.0570	11.3084	11.3084
H25	5.2886	4.2590	6.6879	2.8256	7.8205	2.1802	9.1942	1.0929	10.3655	5.4652	5.1737	4.7808	4.4447	6.8074	7.0315	3.1433	2.6037	7.7437	7.9414	2.5243	3.0774	9.4444	9.2789	1.7668		1.7664	11.3084	10.4970	10.3474
H26	5.2886	4.2590	6.6879	2.8256	7.8205	2.1802	9.1942	1.0929	10.3655	5.1737	5.4652	4.4447	4.7808	7.0315	6.8074	2.6037	3.1433	7.9414	7.7437	3.0774	2.5243	9.2789	9.4444	1.7668	1.7664		11.3084	10.3474	10.4970
H27	6.0602	7.3168	4.7491	8.6203	3.5140	9.8862	2.1851	11.1802	1.0920	6.2243	6.2243	7.4184	7.4184	4.9045	4.9045	8.7369	8.7369	3.7894	3.7894	9.9589	9.9589	2.5063	2.5063	12.0570	11.3084	11.3084		1.7668	1.7668
H28	5.2886	6.6879	4.2590	7.8205	2.8256	9.1942	2.1802	10.3655	1.0929	5.1737	5.4652	6.8074	7.0315	4.7808	4.4447	7.7437	7.9414	3.1433	2.6037	9.4444	9.2789	2.5243	3.0774	11.3084	10.4970	10.3474	1.7668		1.7664
H29	5.2886	6.6879	4.2590	7.8205	2.8256	9.1942	2.1802	10.3655	1.0929	5.4652	5.1737	7.0315	6.8074	4.4447	4.7808	7.9414	7.7437	2.6037	3.1433	9.2789	9.4444	3.0774	2.5243	11.3084	10.3474	10.4970	1.7668	1.7664

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.306	C1	C2	H12	109.218
C1	C2	H13	109.218	C1	C3	C5	113.306
C1	C3	H14	109.218	C1	C3	H15	109.218
C2	C1	C3	113.303	C2	C1	H10	109.225
C2	C1	H11	109.225	C2	C4	C6	113.338
C2	C4	H16	109.250	C2	C4	H17	109.250
C3	C1	H10	109.225	C3	C1	H11	109.225
C3	C5	C7	113.338	C3	C5	H18	109.250
C3	C5	H19	109.250	C4	C2	H12	109.231
C4	C2	H13	109.231	C4	C6	C8	113.006
C4	C6	H20	109.089	C4	C6	H21	109.089
C5	C3	H14	109.231	C5	C3	H15	109.231
C5	C7	C9	113.006	C5	C7	H22	109.089
C5	C7	H23	109.089	C6	C4	H16	109.188
C6	C4	H17	109.188	C6	C8	H24	111.307
C6	C8	H25	110.861	C6	C8	H26	110.861
C7	C5	H14	96.603	C7	C5	H15	96.603
C7	C9	H27	111.307	C7	C9	H28	110.861
C7	C9	H29	110.861	C8	C6	H20	109.521
C8	C6	H21	109.521	C9	C7	H22	109.521
C9	C7	H23	109.521	H10	C1	H11	106.406
H12	C2	H13	106.405	H14	C3	H15	106.405
H16	C4	H17	106.391	H18	C5	H19	106.391
H20	C6	H21	106.399	H22	C7	H23	106.399
H24	C8	H25	107.923	H24	C8	H26	107.923
H25	C8	H26	107.823	H27	C9	H28	107.923
H27	C9	H29	107.923	H28	C9	H29	107.823

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: CID/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: CID/6-31G

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)