CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-353.770854
Energy at 298.15K	-353.792529
HF Energy	-352.469829
Nuclear repulsion energy	444.051998

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 QCISD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3134	2984	48.57
2	A₁	3058	2912	19.57
3	A₁	3050	2905	168.96
4	A₁	3043	2898	23.39
5	A₁	3036	2891	0.62
6	A₁	3033	2888	1.61
7	A₁	1566	1491	7.89
8	A₁	1557	1483	0.76
9	A₁	1546	1472	0.32
10	A₁	1543	1469	0.01
11	A₁	1539	1465	0.03
12	A₁	1466	1396	3.15
13	A₁	1460	1391	0.01
14	A₁	1408	1341	0.02
15	A₁	1316	1253	0.00
16	A₁	1189	1132	0.55
17	A₁	1112	1059	0.47
18	A₁	1076	1024	0.29
19	A₁	1054	1003	0.21
20	A₁	924	880	0.89
21	A₁	508	484	0.02
22	A₁	298	284	0.01
23	A₁	247	235	0.00
24	A₁	64	61	0.00
25	A₂	3131	2982	0.00
26	A₂	3094	2946	0.00
27	A₂	3075	2929	0.00
28	A₂	3061	2915	0.00
29	A₂	1549	1476	0.00
30	A₂	1372	1307	0.00
31	A₂	1354	1289	0.00
32	A₂	1340	1276	0.00
33	A₂	1270	1209	0.00
34	A₂	1067	1016	0.00
35	A₂	933	888	0.00
36	A₂	798	760	0.00
37	A₂	743	708	0.00
38	A₂	255	243	0.00
39	A₂	161	153	0.00
40	A₂	101	96	0.00
41	A₂	55	53	0.00
42	B₁	3132	2982	119.00
43	B₁	3101	2953	165.60
44	B₁	3085	2938	1.90
45	B₁	3067	2920	0.12
46	B₁	3059	2914	0.04
47	B₁	1549	1476	12.23
48	B₁	1369	1303	0.02
49	B₁	1361	1296	0.93
50	B₁	1306	1243	0.05
51	B₁	1249	1189	0.02
52	B₁	1006	958	0.34
53	B₁	859	818	0.65
54	B₁	759	723	1.09
55	B₁	738	703	5.07
56	B₁	255	243	0.00
57	B₁	158	151	0.00
58	B₁	114	108	0.00
59	B₁	41	39	0.00
60	B₂	3134	2984	31.99
61	B₂	3058	2912	42.94
62	B₂	3049	2903	0.28
63	B₂	3037	2892	0.11
64	B₂	3033	2888	0.00
65	B₂	1563	1488	0.39
66	B₂	1551	1477	0.88
67	B₂	1542	1469	1.08
68	B₂	1539	1466	0.01
69	B₂	1467	1397	1.23
70	B₂	1465	1395	1.04
71	B₂	1441	1372	0.64
72	B₂	1364	1299	1.32
73	B₂	1268	1207	1.55
74	B₂	1139	1085	4.15
75	B₂	1110	1057	0.04
76	B₂	1102	1049	0.03
77	B₂	1033	984	0.04
78	B₂	927	883	2.15
79	B₂	467	445	0.09
80	B₂	406	387	0.04
81	B₂	165	157	0.00

Unscaled Zero Point Vibrational Energy (zpe) 61324.2 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 58399.0 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 QCISD/6-31G*

A	B	C
0.31043	0.01153	0.01133

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

Geometric Data calculated at QCISD/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	1.279	-0.481
C3	0.000	-1.279	-0.481
C4	0.000	2.557	0.361
C5	0.000	-2.557	0.361
C6	0.000	3.837	-0.480
C7	0.000	-3.837	-0.480
C8	0.000	5.109	0.371
C9	0.000	-5.109	0.371
H10	0.881	0.000	1.023
H11	-0.881	0.000	1.023
H12	0.881	1.279	-1.142
H13	-0.881	1.279	-1.142
H14	-0.881	-1.279	-1.142
H15	0.881	-1.279	-1.142
H16	0.881	2.558	1.023
H17	-0.881	2.558	1.023
H18	-0.881	-2.558	1.023
H19	0.881	-2.558	1.023
H20	-0.880	3.835	-1.140
H21	0.880	3.835	-1.140
H22	0.880	-3.835	-1.140
H23	-0.880	-3.835	-1.140
H24	0.000	6.010	-0.255
H25	-0.887	5.148	1.017
H26	0.887	5.148	1.017
H27	0.000	-6.010	-0.255
H28	0.887	-5.148	1.017
H29	-0.887	-5.148	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		1.5310	1.5310	2.5573	2.5573	3.9277	3.9277	5.1088	5.1088	1.1016	1.1016	2.1614	2.1614	2.1614	2.1614	2.7850	2.7850	2.7850	2.7850	4.2115	4.2115	4.2115	4.2115	6.0417	5.2648	5.2648	6.0417	5.2648	5.2648
C2	1.5310		2.5574	1.5308	3.9273	2.5579	5.1154	3.9235	6.4440	2.1614	2.1614	1.1016	1.1016	2.7846	2.7846	2.1617	2.1617	4.2138	4.2138	2.7829	2.7829	5.2307	5.2307	4.7368	4.2428	4.2428	7.2924	6.6582	6.6582
C3	1.5310	2.5574		3.9273	1.5308	5.1154	2.5579	6.4440	3.9235	2.1614	2.1614	2.7846	2.7846	1.1016	1.1016	4.2138	4.2138	2.1617	2.1617	5.2307	5.2307	2.7829	2.7829	7.2924	6.6582	6.6582	4.7368	4.2428	4.2428
C4	2.5573	1.5308	3.9273		5.1146	1.5309	6.4490	2.5515	7.6661	2.7845	2.7845	2.1612	2.1612	4.2132	4.2132	1.1017	1.1017	5.2325	5.2325	2.1591	2.1591	6.6250	6.6250	3.5074	2.8157	2.8157	8.5896	7.7838	7.7838
C5	2.5573	3.9273	1.5308	5.1146		6.4490	1.5309	7.6661	2.5515	2.7845	2.7845	4.2132	4.2132	2.1612	2.1612	5.2325	5.2325	1.1017	1.1017	6.6250	6.6250	2.1591	2.1591	8.5896	7.7838	7.7838	3.5074	2.8157	2.8157
C6	3.9277	2.5579	5.1154	1.5309	6.4490		7.6733	1.5302	8.9857	4.2134	4.2134	2.7853	2.7853	5.2328	5.2328	2.1607	2.1607	6.6275	6.6275	1.1006	1.1006	7.7502	7.7502	2.1851	2.1787	2.1787	9.8494	9.1515	9.1515
C7	3.9277	5.1154	2.5579	6.4490	1.5309	7.6733		8.9857	1.5302	4.2134	4.2134	5.2328	5.2328	2.7853	2.7853	6.6275	6.6275	2.1607	2.1607	7.7502	7.7502	1.1006	1.1006	9.8494	9.1515	9.1515	2.1851	2.1787	2.1787
C8	5.1088	3.9235	6.4440	2.5515	7.6661	1.5302	8.9857		10.2175	5.2250	5.2250	4.2112	4.2112	6.6231	6.6231	2.7763	2.7763	7.7446	7.7446	2.1634	2.1634	9.1131	9.1131	1.0974	1.0981	1.0981	11.1365	10.3152	10.3152
C9	5.1088	6.4440	3.9235	7.6661	2.5515	8.9857	1.5302	10.2175		5.2250	5.2250	6.6231	6.6231	4.2112	4.2112	7.7446	7.7446	2.7763	2.7763	9.1131	9.1131	2.1634	2.1634	11.1365	10.3152	10.3152	1.0974	1.0981	1.0981
H10	1.1016	2.1614	2.1614	2.7845	2.7845	4.2134	4.2134	5.2250	5.2250		1.7615	2.5147	3.0702	3.0702	2.5147	2.5579	3.1057	3.1057	2.5579	4.7421	4.4031	4.4031	4.7421	6.2074	5.4429	5.1479	6.2074	5.1479	5.4429
H11	1.1016	2.1614	2.1614	2.7845	2.7845	4.2134	4.2134	5.2250	5.2250	1.7615		3.0702	2.5147	2.5147	3.0702	3.1057	2.5579	2.5579	3.1057	4.4031	4.7421	4.7421	4.4031	6.2074	5.1479	5.4429	6.2074	5.4429	5.1479
H12	2.1614	1.1016	2.7846	2.1612	4.2132	2.7853	5.2328	4.2112	6.6231	2.5147	3.0702		1.7615	3.1054	2.5575	2.5149	3.0704	4.7446	4.4055	3.1041	2.5563	5.1138	5.4085	4.8938	4.7706	4.4311	7.3953	6.7798	7.0064
H13	2.1614	1.1016	2.7846	2.1612	4.2132	2.7853	5.2328	4.2112	6.6231	3.0702	2.5147	1.7615		2.5575	3.1054	3.0704	2.5149	4.4055	4.7446	2.5563	3.1041	5.4085	5.1138	4.8938	4.4311	4.7706	7.3953	7.0064	6.7798
H14	2.1614	2.7846	1.1016	4.2132	2.1612	5.2328	2.7853	6.6231	4.2112	3.0702	2.5147	3.1054	2.5575		1.7615	4.7446	4.4055	2.5149	3.0704	5.1138	5.4085	3.1041	2.5563	7.3953	6.7798	7.0064	4.8938	4.7706	4.4311
H15	2.1614	2.7846	1.1016	4.2132	2.1612	5.2328	2.7853	6.6231	4.2112	2.5147	3.0702	2.5575	3.1054	1.7615		4.4055	4.7446	3.0704	2.5149	5.4085	5.1138	2.5563	3.1041	7.3953	7.0064	6.7798	4.8938	4.4311	4.7706
H16	2.7850	2.1617	4.2138	1.1017	5.2325	2.1607	6.6275	2.7763	7.7446	2.5579	3.1057	2.5149	3.0704	4.7446	4.4055		1.7615	5.4105	5.1158	3.0678	2.5121	6.7490	6.9749	3.7852	3.1356	2.5901	8.7075	7.7058	7.9059
H17	2.7850	2.1617	4.2138	1.1017	5.2325	2.1607	6.6275	2.7763	7.7446	3.1057	2.5579	3.0704	2.5149	4.4055	4.7446	1.7615		5.1158	5.4105	2.5121	3.0678	6.9749	6.7490	3.7852	2.5901	3.1356	8.7075	7.9059	7.7058
H18	2.7850	4.2138	2.1617	5.2325	1.1017	6.6275	2.1607	7.7446	2.7763	3.1057	2.5579	4.7446	4.4055	2.5149	3.0704	5.4105	5.1158		1.7615	6.7490	6.9749	3.0678	2.5121	8.7075	7.7058	7.9059	3.7852	3.1356	2.5901
H19	2.7850	4.2138	2.1617	5.2325	1.1017	6.6275	2.1607	7.7446	2.7763	2.5579	3.1057	4.4055	4.7446	3.0704	2.5149	5.1158	5.4105	1.7615		6.9749	6.7490	2.5121	3.0678	8.7075	7.9059	7.7058	3.7852	2.5901	3.1356
H20	4.2115	2.7829	5.2307	2.1591	6.6250	1.1006	7.7502	2.1634	9.1131	4.7421	4.4031	3.1041	2.5563	5.1138	5.4085	3.0678	2.5121	6.7490	6.9749		1.7604	7.8695	7.6701	2.5079	2.5257	3.0823	9.9240	9.4059	9.2384
H21	4.2115	2.7829	5.2307	2.1591	6.6250	1.1006	7.7502	2.1634	9.1131	4.4031	4.7421	2.5563	3.1041	5.4085	5.1138	2.5121	3.0678	6.9749	6.7490	1.7604		7.6701	7.8695	2.5079	3.0823	2.5257	9.9240	9.2384	9.4059
H22	4.2115	5.2307	2.7829	6.6250	2.1591	7.7502	1.1006	9.1131	2.1634	4.4031	4.7421	5.1138	5.4085	3.1041	2.5563	6.7490	6.9749	3.0678	2.5121	7.8695	7.6701		1.7604	9.9240	9.4059	9.2384	2.5079	2.5257	3.0823
H23	4.2115	5.2307	2.7829	6.6250	2.1591	7.7502	1.1006	9.1131	2.1634	4.7421	4.4031	5.4085	5.1138	2.5563	3.1041	6.9749	6.7490	2.5121	3.0678	7.6701	7.8695	1.7604		9.9240	9.2384	9.4059	2.5079	3.0823	2.5257
H24	6.0417	4.7368	7.2924	3.5074	8.5896	2.1851	9.8494	1.0974	11.1365	6.2074	6.2074	4.8938	4.8938	7.3953	7.3953	3.7852	3.7852	8.7075	8.7075	2.5079	2.5079	9.9240	9.9240		1.7745	1.7745	12.0203	11.2654	11.2654
H25	5.2648	4.2428	6.6582	2.8157	7.7838	2.1787	9.1515	1.0981	10.3152	5.4429	5.1479	4.7706	4.4311	6.7798	7.0064	3.1356	2.5901	7.7058	7.9059	2.5257	3.0823	9.4059	9.2384	1.7745		1.7733	11.2654	10.4474	10.2958
H26	5.2648	4.2428	6.6582	2.8157	7.7838	2.1787	9.1515	1.0981	10.3152	5.1479	5.4429	4.4311	4.7706	7.0064	6.7798	2.5901	3.1356	7.9059	7.7058	3.0823	2.5257	9.2384	9.4059	1.7745	1.7733		11.2654	10.2958	10.4474
H27	6.0417	7.2924	4.7368	8.5896	3.5074	9.8494	2.1851	11.1365	1.0974	6.2074	6.2074	7.3953	7.3953	4.8938	4.8938	8.7075	8.7075	3.7852	3.7852	9.9240	9.9240	2.5079	2.5079	12.0203	11.2654	11.2654		1.7745	1.7745
H28	5.2648	6.6582	4.2428	7.7838	2.8157	9.1515	2.1787	10.3152	1.0981	5.1479	5.4429	6.7798	7.0064	4.7706	4.4311	7.7058	7.9059	3.1356	2.5901	9.4059	9.2384	2.5257	3.0823	11.2654	10.4474	10.2958	1.7745		1.7733
H29	5.2648	6.6582	4.2428	7.7838	2.8157	9.1515	2.1787	10.3152	1.0981	5.4429	5.1479	7.0064	6.7798	4.4311	4.7706	7.9059	7.7058	2.5901	3.1356	9.2384	9.4059	3.0823	2.5257	11.2654	10.2958	10.4474	1.7745	1.7733

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.276	C1	C2	H12	109.288
C1	C2	H13	109.288	C1	C3	C5	113.276
C1	C3	H14	109.288	C1	C3	H15	109.288
C2	C1	C3	113.275	C2	C1	H10	109.288
C2	C1	H11	109.288	C2	C4	C6	113.325
C2	C4	H16	109.317	C2	C4	H17	109.317
C3	C1	H10	109.288	C3	C1	H11	109.288
C3	C5	C7	113.325	C3	C5	H18	109.317
C3	C5	H19	109.317	C4	C2	H12	109.286
C4	C2	H13	109.286	C4	C6	C8	112.925
C4	C6	H20	109.176	C4	C6	H21	109.176
C5	C3	H14	109.286	C5	C3	H15	109.286
C5	C7	C9	112.925	C5	C7	H22	109.176
C5	C7	H23	109.176	C6	C4	H16	109.238
C6	C4	H17	109.238	C6	C8	H24	111.460
C6	C8	H25	110.909	C6	C8	H26	110.909
C7	C5	H14	96.449	C7	C5	H15	96.449
C7	C9	H27	111.460	C7	C9	H28	110.909
C7	C9	H29	110.909	C8	C6	H20	109.562
C8	C6	H21	109.562	C9	C7	H22	109.562
C9	C7	H23	109.562	H10	C1	H11	106.168
H12	C2	H13	106.170	H14	C3	H15	106.170
H16	C4	H17	106.155	H18	C5	H19	106.155
H20	C6	H21	106.216	H22	C7	H23	106.216
H24	C8	H25	107.853	H24	C8	H26	107.853
H25	C8	H26	107.698	H27	C9	H28	107.853
H27	C9	H29	107.853	H28	C9	H29	107.698

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₂₀ (Nonane)

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

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)