CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-354.329635
Energy at 298.15K	-354.351344
HF Energy	-352.594297
Nuclear repulsion energy	448.503952

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 MP2=FULL/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3163	3003	32.78
2	A₁	3087	2931	57.13
3	A₁	3083	2927	89.97
4	A₁	3075	2920	46.68
5	A₁	3064	2909	3.06
6	A₁	3062	2907	0.09
7	A₁	1534	1456	13.89
8	A₁	1526	1448	1.83
9	A₁	1513	1436	0.01
10	A₁	1501	1425	0.01
11	A₁	1497	1421	0.00
12	A₁	1423	1351	4.04
13	A₁	1415	1344	0.40
14	A₁	1374	1305	0.05
15	A₁	1290	1225	0.00
16	A₁	1180	1120	0.48
17	A₁	1113	1057	0.55
18	A₁	1075	1021	0.37
19	A₁	1047	994	0.13
20	A₁	920	873	0.92
21	A₁	499	474	0.01
22	A₁	290	275	0.01
23	A₁	245	233	0.00
24	A₁	61	58	0.00
25	A₂	3157	2998	0.00
26	A₂	3120	2962	0.00
27	A₂	3102	2945	0.00
28	A₂	3083	2927	0.00
29	A₂	1528	1451	0.00
30	A₂	1355	1286	0.00
31	A₂	1339	1271	0.00
32	A₂	1318	1251	0.00
33	A₂	1240	1177	0.00
34	A₂	1052	999	0.00
35	A₂	914	868	0.00
36	A₂	783	744	0.00
37	A₂	742	704	0.00
38	A₂	264	250	0.00
39	A₂	162	154	0.00
40	A₂	101	96	0.00
41	A₂	58	55	0.00
42	B₁	3157	2998	81.83
43	B₁	3124	2966	130.00
44	B₁	3112	2955	0.00
45	B₁	3091	2935	0.50
46	B₁	3080	2924	0.08
47	B₁	1528	1451	14.75
48	B₁	1350	1282	0.36
49	B₁	1344	1276	0.70
50	B₁	1280	1215	0.04
51	B₁	1214	1153	0.02
52	B₁	989	939	0.30
53	B₁	841	799	0.62
54	B₁	751	713	2.34
55	B₁	742	705	4.16
56	B₁	263	250	0.00
57	B₁	159	151	0.00
58	B₁	115	109	0.01
59	B₁	41	38	0.00
60	B₂	3163	3003	27.59
61	B₂	3087	2931	37.21
62	B₂	3082	2926	2.26
63	B₂	3069	2914	0.01
64	B₂	3062	2907	0.06
65	B₂	1533	1455	1.60
66	B₂	1519	1443	0.64
67	B₂	1506	1430	0.15
68	B₂	1497	1421	0.01
69	B₂	1423	1351	2.22
70	B₂	1415	1344	0.51
71	B₂	1403	1332	0.53
72	B₂	1335	1267	0.78
73	B₂	1244	1181	0.73
74	B₂	1127	1070	3.80
75	B₂	1112	1056	0.15
76	B₂	1100	1044	0.04
77	B₂	1034	982	0.13
78	B₂	921	874	2.53
79	B₂	461	437	0.11
80	B₂	398	378	0.04
81	B₂	158	150	0.00

Unscaled Zero Point Vibrational Energy (zpe) 61090.8 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 57999.6 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 MP2=FULL/cc-pVTZ

A	B	C
0.31593	0.01176	0.01156

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.356
C2	0.000	1.267	-0.478
C3	0.000	-1.267	-0.478
C4	0.000	2.533	0.356
C5	0.000	-2.533	0.356
C6	0.000	3.800	-0.477
C7	0.000	-3.800	-0.477
C8	0.000	5.057	0.372
C9	0.000	-5.057	0.372
H10	0.873	0.000	1.009
H11	-0.873	0.000	1.009
H12	0.873	1.266	-1.131
H13	-0.873	1.266	-1.131
H14	-0.873	-1.266	-1.131
H15	0.873	-1.266	-1.131
H16	0.872	2.534	1.009
H17	-0.872	2.534	1.009
H18	-0.872	-2.534	1.009
H19	0.872	-2.534	1.009
H20	-0.872	3.798	-1.129
H21	0.872	3.798	-1.129
H22	0.872	-3.798	-1.129
H23	-0.872	-3.798	-1.129
H24	0.000	5.955	-0.238
H25	-0.877	5.088	1.013
H26	0.877	5.088	1.013
H27	0.000	-5.955	-0.238
H28	0.877	-5.088	1.013
H29	-0.877	-5.088	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		1.5164	1.5164	2.5331	2.5331	3.8905	3.8905	5.0571	5.0571	1.0898	1.0898	2.1390	2.1390	2.1390	2.1390	2.7580	2.7580	2.7580	2.7580	4.1697	4.1697	4.1697	4.1697	5.9842	5.2045	5.2045	5.9842	5.2045	5.2045
C2	1.5164		2.5330	1.5162	3.8899	2.5337	5.0668	3.8847	6.3805	2.1392	2.1392	1.0898	1.0898	2.7573	2.7573	2.1394	2.1394	4.1728	4.1728	2.7550	2.7550	5.1796	5.1796	4.6942	4.1945	4.1945	7.2251	6.5856	6.5856
C3	1.5164	2.5330		3.8899	1.5162	5.0668	2.5337	6.3805	3.8847	2.1392	2.1392	2.7573	2.7573	1.0898	1.0898	4.1728	4.1728	2.1394	2.1394	5.1796	5.1796	2.7550	2.7550	7.2251	6.5856	6.5856	4.6942	4.1945	4.1945
C4	2.5331	1.5162	3.8899		5.0661	1.5164	6.3878	2.5241	7.5902	2.7576	2.7576	2.1390	2.1390	4.1720	4.1720	1.0899	1.0899	5.1825	5.1825	2.1361	2.1361	6.5605	6.5605	3.4727	2.7800	2.7800	8.5084	7.6994	7.6994
C5	2.5331	3.8899	1.5162	5.0661		6.3878	1.5164	7.5902	2.5241	2.7576	2.7576	4.1720	4.1720	2.1390	2.1390	5.1825	5.1825	1.0899	1.0899	6.5605	6.5605	2.1361	2.1361	8.5084	7.6994	7.6994	3.4727	2.7800	2.7800
C6	3.8905	2.5337	5.0668	1.5164	6.3878		7.6005	1.5170	8.8980	4.1728	4.1728	2.7585	2.7585	5.1824	5.1824	2.1388	2.1388	6.5641	6.5641	1.0884	1.0884	7.6753	7.6753	2.1676	2.1558	2.1558	9.7578	9.0548	9.0548
C7	3.8905	5.0668	2.5337	6.3878	1.5164	7.6005		8.8980	1.5170	4.1728	4.1728	5.1824	5.1824	2.7585	2.7585	6.5641	6.5641	2.1388	2.1388	7.6753	7.6753	1.0884	1.0884	9.7578	9.0548	9.0548	2.1676	2.1558	2.1558
C8	5.0571	3.8847	6.3805	2.5241	7.5902	1.5170	8.8980		10.1142	5.1712	5.1712	4.1702	4.1702	6.5578	6.5578	2.7449	2.7449	7.6671	7.6671	2.1447	2.1447	9.0232	9.0232	1.0854	1.0865	1.0865	11.0286	10.2030	10.2030
C9	5.0571	6.3805	3.8847	7.5902	2.5241	8.8980	1.5170	10.1142		5.1712	5.1712	6.5578	6.5578	4.1702	4.1702	7.6671	7.6671	2.7449	2.7449	9.0232	9.0232	2.1447	2.1447	11.0286	10.2030	10.2030	1.0854	1.0865	1.0865
H10	1.0898	2.1392	2.1392	2.7576	2.7576	4.1728	4.1728	5.1712	5.1712		1.7450	2.4864	3.0377	3.0377	2.4864	2.5336	3.0763	3.0763	2.5336	4.6941	4.3581	4.3581	4.6941	6.1461	5.3803	5.0879	6.1461	5.0879	5.3803
H11	1.0898	2.1392	2.1392	2.7576	2.7576	4.1728	4.1728	5.1712	5.1712	1.7450		3.0377	2.4864	2.4864	3.0377	3.0763	2.5336	2.5336	3.0763	4.3581	4.6941	4.6941	4.3581	6.1461	5.0879	5.3803	6.1461	5.3803	5.0879
H12	2.1390	1.0898	2.7573	2.1390	4.1720	2.7585	5.1824	4.1702	6.5578	2.4864	3.0377		1.7450	3.0755	2.5325	2.4868	3.0380	4.6970	4.3608	3.0740	2.5313	5.0638	5.3557	4.8517	4.7181	4.3818	7.3280	6.7060	6.9304
H13	2.1390	1.0898	2.7573	2.1390	4.1720	2.7585	5.1824	4.1702	6.5578	3.0377	2.4864	1.7450		2.5325	3.0755	3.0380	2.4868	4.3608	4.6970	2.5313	3.0740	5.3557	5.0638	4.8517	4.3818	4.7181	7.3280	6.9304	6.7060
H14	2.1390	2.7573	1.0898	4.1720	2.1390	5.1824	2.7585	6.5578	4.1702	3.0377	2.4864	3.0755	2.5325		1.7450	4.6970	4.3608	2.4868	3.0380	5.0638	5.3557	3.0740	2.5313	7.3280	6.7060	6.9304	4.8517	4.7181	4.3818
H15	2.1390	2.7573	1.0898	4.1720	2.1390	5.1824	2.7585	6.5578	4.1702	2.4864	3.0377	2.5325	3.0755	1.7450		4.3608	4.6970	3.0380	2.4868	5.3557	5.0638	2.5313	3.0740	7.3280	6.9304	6.7060	4.8517	4.3818	4.7181
H16	2.7580	2.1394	4.1728	1.0899	5.1825	2.1388	6.5641	2.7449	7.6671	2.5336	3.0763	2.4868	3.0380	4.6970	4.3608		1.7449	5.3592	5.0672	3.0349	2.4836	6.6823	6.9062	3.7443	3.0960	2.5543	8.6236	7.6215	7.8197
H17	2.7580	2.1394	4.1728	1.0899	5.1825	2.1388	6.5641	2.7449	7.6671	3.0763	2.5336	3.0380	2.4868	4.3608	4.6970	1.7449		5.0672	5.3592	2.4836	3.0349	6.9062	6.6823	3.7443	2.5543	3.0960	8.6236	7.8197	7.6215
H18	2.7580	4.1728	2.1394	5.1825	1.0899	6.5641	2.1388	7.6671	2.7449	3.0763	2.5336	4.6970	4.3608	2.4868	3.0380	5.3592	5.0672		1.7449	6.6823	6.9062	3.0349	2.4836	8.6236	7.6215	7.8197	3.7443	3.0960	2.5543
H19	2.7580	4.1728	2.1394	5.1825	1.0899	6.5641	2.1388	7.6671	2.7449	2.5336	3.0763	4.3608	4.6970	3.0380	2.4868	5.0672	5.3592	1.7449		6.9062	6.6823	2.4836	3.0349	8.6236	7.8197	7.6215	3.7443	2.5543	3.0960
H20	4.1697	2.7550	5.1796	2.1361	6.5605	1.0884	7.6753	2.1447	9.0232	4.6941	4.3581	3.0740	2.5313	5.0638	5.3557	3.0349	2.4836	6.6823	6.9062		1.7434	7.7926	7.5950	2.4913	2.5005	3.0513	9.8315	9.3057	9.1399
H21	4.1697	2.7550	5.1796	2.1361	6.5605	1.0884	7.6753	2.1447	9.0232	4.3581	4.6941	2.5313	3.0740	5.3557	5.0638	2.4836	3.0349	6.9062	6.6823	1.7434		7.5950	7.7926	2.4913	3.0513	2.5005	9.8315	9.1399	9.3057
H22	4.1697	5.1796	2.7550	6.5605	2.1361	7.6753	1.0884	9.0232	2.1447	4.3581	4.6941	5.0638	5.3557	3.0740	2.5313	6.6823	6.9062	3.0349	2.4836	7.7926	7.5950		1.7434	9.8315	9.3057	9.1399	2.4913	2.5005	3.0513
H23	4.1697	5.1796	2.7550	6.5605	2.1361	7.6753	1.0884	9.0232	2.1447	4.6941	4.3581	5.3557	5.0638	2.5313	3.0740	6.9062	6.6823	2.4836	3.0349	7.5950	7.7926	1.7434		9.8315	9.1399	9.3057	2.4913	3.0513	2.5005
H24	5.9842	4.6942	7.2251	3.4727	8.5084	2.1676	9.7578	1.0854	11.0286	6.1461	6.1461	4.8517	4.8517	7.3280	7.3280	3.7443	3.7443	8.6236	8.6236	2.4913	2.4913	9.8315	9.8315		1.7564	1.7564	11.9092	11.1477	11.1477
H25	5.2045	4.1945	6.5856	2.7800	7.6994	2.1558	9.0548	1.0865	10.2030	5.3803	5.0879	4.7181	4.3818	6.7060	6.9304	3.0960	2.5543	7.6215	7.8197	2.5005	3.0513	9.3057	9.1399	1.7564		1.7541	11.1477	10.3259	10.1758
H26	5.2045	4.1945	6.5856	2.7800	7.6994	2.1558	9.0548	1.0865	10.2030	5.0879	5.3803	4.3818	4.7181	6.9304	6.7060	2.5543	3.0960	7.8197	7.6215	3.0513	2.5005	9.1399	9.3057	1.7564	1.7541		11.1477	10.1758	10.3259
H27	5.9842	7.2251	4.6942	8.5084	3.4727	9.7578	2.1676	11.0286	1.0854	6.1461	6.1461	7.3280	7.3280	4.8517	4.8517	8.6236	8.6236	3.7443	3.7443	9.8315	9.8315	2.4913	2.4913	11.9092	11.1477	11.1477		1.7564	1.7564
H28	5.2045	6.5856	4.1945	7.6994	2.7800	9.0548	2.1558	10.2030	1.0865	5.0879	5.3803	6.7060	6.9304	4.7181	4.3818	7.6215	7.8197	3.0960	2.5543	9.3057	9.1399	2.5005	3.0513	11.1477	10.3259	10.1758	1.7564		1.7541
H29	5.2045	6.5856	4.1945	7.6994	2.7800	9.0548	2.1558	10.2030	1.0865	5.3803	5.0879	6.9304	6.7060	4.3818	4.7181	7.8197	7.6215	2.5543	3.0960	9.1399	9.3057	3.0513	2.5005	11.1477	10.1758	10.3259	1.7564	1.7541

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.293	C1	C2	H12	109.226
C1	C2	H13	109.226	C1	C3	C5	113.293
C1	C3	H14	109.226	C1	C3	H15	109.226
C2	C1	C3	113.278	C2	C1	H10	109.239
C2	C1	H11	109.239	C2	C4	C6	113.338
C2	C4	H16	109.261	C2	C4	H17	109.261
C3	C1	H10	109.239	C3	C1	H11	109.239
C3	C5	C7	113.338	C3	C5	H18	109.261
C3	C5	H19	109.261	C4	C2	H12	109.243
C4	C2	H13	109.243	C4	C6	C8	112.631
C4	C6	H20	109.076	C4	C6	H21	109.076
C5	C3	H14	109.243	C5	C3	H15	109.243
C5	C7	C9	112.631	C5	C7	H22	109.076
C5	C7	H23	109.076	C6	C4	H16	109.196
C6	C4	H17	109.196	C6	C8	H24	111.734
C6	C8	H25	110.711	C6	C8	H26	110.711
C7	C5	H14	96.501	C7	C5	H15	96.501
C7	C9	H27	111.734	C7	C9	H28	110.711
C7	C9	H29	110.711	C8	C6	H20	109.718
C8	C6	H21	109.718	C9	C7	H22	109.718
C9	C7	H23	109.718	H10	C1	H11	106.376
H12	C2	H13	106.378	H14	C3	H15	106.378
H16	C4	H17	106.351	H18	C5	H19	106.351
H20	C6	H21	106.429	H22	C7	H23	106.429
H24	C8	H25	107.941	H24	C8	H26	107.941
H25	C8	H26	107.648	H27	C9	H28	107.941
H27	C9	H29	107.941	H28	C9	H29	107.648

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: MP2=FULL/cc-pVTZ

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: MP2=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)