CCCBDB calculation results Page

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

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-353.747400
Energy at 298.15K	-353.769121
HF Energy	-352.470593
Nuclear repulsion energy	444.589730

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 MP3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3175	2980	42.67
2	A₁	3095	2905	21.94
3	A₁	3087	2898	140.88
4	A₁	3080	2891	35.28
5	A₁	3071	2883	1.09
6	A₁	3070	2881	1.21
7	A₁	1577	1480	9.75
8	A₁	1568	1472	0.80
9	A₁	1556	1461	0.34
10	A₁	1553	1458	0.01
11	A₁	1549	1454	0.03
12	A₁	1476	1385	3.53
13	A₁	1469	1379	0.09
14	A₁	1415	1328	0.01
15	A₁	1322	1240	0.01
16	A₁	1195	1122	0.62
17	A₁	1120	1051	0.50
18	A₁	1083	1017	0.29
19	A₁	1060	995	0.25
20	A₁	930	873	1.01
21	A₁	510	479	0.02
22	A₁	299	281	0.02
23	A₁	248	233	0.00
24	A₁	65	61	0.00
25	A₂	3172	2977	0.00
26	A₂	3133	2941	0.00
27	A₂	3115	2924	0.00
28	A₂	3100	2910	0.00
29	A₂	1560	1464	0.00
30	A₂	1380	1295	0.00
31	A₂	1362	1278	0.00
32	A₂	1348	1265	0.00
33	A₂	1277	1199	0.00
34	A₂	1073	1007	0.00
35	A₂	938	880	0.00
36	A₂	803	753	0.00
37	A₂	747	701	0.00
38	A₂	256	241	0.00
39	A₂	161	151	0.00
40	A₂	101	95	0.00
41	A₂	56	52	0.00
42	B₁	3172	2977	102.35
43	B₁	3139	2946	161.09
44	B₁	3125	2933	0.67
45	B₁	3106	2915	0.23
46	B₁	3097	2907	0.04
47	B₁	1560	1464	13.55
48	B₁	1376	1292	0.02
49	B₁	1369	1285	0.95
50	B₁	1313	1233	0.04
51	B₁	1256	1179	0.02
52	B₁	1011	949	0.39
53	B₁	864	811	0.74
54	B₁	764	717	1.24
55	B₁	742	696	5.78
56	B₁	256	240	0.00
57	B₁	158	148	0.00
58	B₁	114	107	0.00
59	B₁	41	39	0.00
60	B₂	3175	2980	28.84
61	B₂	3095	2905	39.04
62	B₂	3086	2897	0.03
63	B₂	3074	2885	0.03
64	B₂	3069	2881	0.01
65	B₂	1574	1477	0.48
66	B₂	1562	1466	1.07
67	B₂	1553	1457	1.18
68	B₂	1549	1454	0.01
69	B₂	1476	1385	1.28
70	B₂	1475	1384	1.69
71	B₂	1450	1361	0.49
72	B₂	1370	1286	1.18
73	B₂	1273	1195	1.16
74	B₂	1145	1075	4.80
75	B₂	1117	1048	0.05
76	B₂	1109	1041	0.04
77	B₂	1041	977	0.03
78	B₂	933	876	2.30
79	B₂	469	440	0.08
80	B₂	408	383	0.04
81	B₂	165	155	0.00

Unscaled Zero Point Vibrational Energy (zpe) 61891.5 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 58091.4 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 MP3/6-31G*

A	B	C
0.31134	0.01155	0.01135

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

Geometric Data calculated at MP3/6-31G*

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	2.555	0.361
C5	0.000	-2.555	0.361
C6	0.000	3.833	-0.479
C7	0.000	-3.833	-0.479
C8	0.000	5.104	0.371
C9	0.000	-5.104	0.371
H10	0.879	0.000	1.021
H11	-0.879	0.000	1.021
H12	0.879	1.278	-1.140
H13	-0.879	1.278	-1.140
H14	-0.879	-1.278	-1.140
H15	0.879	-1.278	-1.140
H16	0.879	2.555	1.021
H17	-0.879	2.555	1.021
H18	-0.879	-2.555	1.021
H19	0.879	-2.555	1.021
H20	-0.878	3.831	-1.138
H21	0.878	3.831	-1.138
H22	0.878	-3.831	-1.138
H23	-0.878	-3.831	-1.138
H24	0.000	6.003	-0.254
H25	-0.885	5.142	1.015
H26	0.885	5.142	1.015
H27	0.000	-6.003	-0.254
H28	0.885	-5.142	1.015
H29	-0.885	-5.142	1.015

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		1.5299	1.5299	2.5549	2.5549	3.9241	3.9241	5.1041	5.1041	1.0990	1.0990	2.1585	2.1585	2.1585	2.1585	2.7817	2.7817	2.7817	2.7817	4.2066	4.2066	4.2066	4.2066	6.0344	5.2586	5.2586	6.0344	5.2586	5.2586
C2	1.5299		2.5551	1.5297	3.9238	2.5555	5.1106	3.9200	6.4381	2.1585	2.1585	1.0990	1.0990	2.7814	2.7814	2.1587	2.1587	4.2094	4.2094	2.7791	2.7791	5.2250	5.2250	4.7308	4.2374	4.2374	7.2840	6.6508	6.6508
C3	1.5299	2.5551		3.9238	1.5297	5.1106	2.5555	6.4381	3.9200	2.1585	2.1585	2.7814	2.7814	1.0990	1.0990	4.2094	4.2094	2.1587	2.1587	5.2250	5.2250	2.7791	2.7791	7.2840	6.6508	6.6508	4.7308	4.2374	4.2374
C4	2.5549	1.5297	3.9238		5.1098	1.5297	6.4430	2.5492	7.6590	2.7813	2.7813	2.1583	2.1583	4.2089	4.2089	1.0991	1.0991	5.2272	5.2272	2.1557	2.1557	6.6180	6.6180	3.5025	2.8115	2.8115	8.5800	7.7754	7.7754
C5	2.5549	3.9238	1.5297	5.1098		6.4430	1.5297	7.6590	2.5492	2.7813	2.7813	4.2089	4.2089	2.1583	2.1583	5.2272	5.2272	1.0991	1.0991	6.6180	6.6180	2.1557	2.1557	8.5800	7.7754	7.7754	3.5025	2.8115	2.8115
C6	3.9241	2.5555	5.1106	1.5297	6.4430		7.6661	1.5290	8.9774	4.2090	4.2090	2.7821	2.7821	5.2276	5.2276	2.1578	2.1578	6.6209	6.6209	1.0979	1.0979	7.7422	7.7422	2.1815	2.1750	2.1750	9.8386	9.1418	9.1418
C7	3.9241	5.1106	2.5555	6.4430	1.5297	7.6661		8.9774	1.5290	4.2090	4.2090	5.2276	5.2276	2.7821	2.7821	6.6209	6.6209	2.1578	2.1578	7.7422	7.7422	1.0979	1.0979	9.8386	9.1418	9.1418	2.1815	2.1750	2.1750
C8	5.1041	3.9200	6.4381	2.5492	7.6590	1.5290	8.9774		10.2082	5.2199	5.2199	4.2068	4.2068	6.6166	6.6166	2.7733	2.7733	7.7372	7.7372	2.1606	2.1606	9.1039	9.1039	1.0947	1.0954	1.0954	11.1246	10.3046	10.3046
C9	5.1041	6.4381	3.9200	7.6590	2.5492	8.9774	1.5290	10.2082		5.2199	5.2199	6.6166	6.6166	4.2068	4.2068	7.7372	7.7372	2.7733	2.7733	9.1039	9.1039	2.1606	2.1606	11.1246	10.3046	10.3046	1.0947	1.0954	1.0954
H10	1.0990	2.1585	2.1585	2.7813	2.7813	4.2090	4.2090	5.2199	5.2199		1.7577	2.5108	3.0649	3.0649	2.5108	2.5554	3.1016	3.1016	2.5554	4.7356	4.3975	4.3975	4.7356	6.1996	5.4362	5.1422	6.1996	5.1422	5.4362
H11	1.0990	2.1585	2.1585	2.7813	2.7813	4.2090	4.2090	5.2199	5.2199	1.7577		3.0649	2.5108	2.5108	3.0649	3.1016	2.5554	2.5554	3.1016	4.3975	4.7356	4.7356	4.3975	6.1996	5.1422	5.4362	6.1996	5.4362	5.1422
H12	2.1585	1.0990	2.7814	2.1583	4.2089	2.7821	5.2276	4.2068	6.6166	2.5108	3.0649		1.7577	3.1013	2.5551	2.5109	3.0650	4.7385	4.4004	3.0996	2.5534	5.1085	5.4022	4.8874	4.7636	4.4252	7.3867	6.7720	6.9978
H13	2.1585	1.0990	2.7814	2.1583	4.2089	2.7821	5.2276	4.2068	6.6166	3.0649	2.5108	1.7577		2.5551	3.1013	3.0650	2.5109	4.4004	4.7385	2.5534	3.0996	5.4022	5.1085	4.8874	4.4252	4.7636	7.3867	6.9978	6.7720
H14	2.1585	2.7814	1.0990	4.2089	2.1583	5.2276	2.7821	6.6166	4.2068	3.0649	2.5108	3.1013	2.5551		1.7577	4.7385	4.4004	2.5109	3.0650	5.1085	5.4022	3.0996	2.5534	7.3867	6.7720	6.9978	4.8874	4.7636	4.4252
H15	2.1585	2.7814	1.0990	4.2089	2.1583	5.2276	2.7821	6.6166	4.2068	2.5108	3.0649	2.5551	3.1013	1.7577		4.4004	4.7385	3.0650	2.5109	5.4022	5.1085	2.5534	3.0996	7.3867	6.9978	6.7720	4.8874	4.4252	4.7636
H16	2.7817	2.1587	4.2094	1.0991	5.2272	2.1578	6.6209	2.7733	7.7372	2.5554	3.1016	2.5109	3.0650	4.7385	4.4004		1.7577	5.4047	5.1109	3.0621	2.5078	6.7415	6.9667	3.7795	3.1307	2.5868	8.6974	7.6976	7.8971
H17	2.7817	2.1587	4.2094	1.0991	5.2272	2.1578	6.6209	2.7733	7.7372	3.1016	2.5554	3.0650	2.5109	4.4004	4.7385	1.7577		5.1109	5.4047	2.5078	3.0621	6.9667	6.7415	3.7795	2.5868	3.1307	8.6974	7.8971	7.6976
H18	2.7817	4.2094	2.1587	5.2272	1.0991	6.6209	2.1578	7.7372	2.7733	3.1016	2.5554	4.7385	4.4004	2.5109	3.0650	5.4047	5.1109		1.7577	6.7415	6.9667	3.0621	2.5078	8.6974	7.6976	7.8971	3.7795	3.1307	2.5868
H19	2.7817	4.2094	2.1587	5.2272	1.0991	6.6209	2.1578	7.7372	2.7733	2.5554	3.1016	4.4004	4.7385	3.0650	2.5109	5.1109	5.4047	1.7577		6.9667	6.7415	2.5078	3.0621	8.6974	7.8971	7.6976	3.7795	2.5868	3.1307
H20	4.2066	2.7791	5.2250	2.1557	6.6180	1.0979	7.7422	2.1606	9.1039	4.7356	4.3975	3.0996	2.5534	5.1085	5.4022	3.0621	2.5078	6.7415	6.9667		1.7565	7.8606	7.6619	2.5040	2.5212	3.0764	9.9125	9.3948	9.2279
H21	4.2066	2.7791	5.2250	2.1557	6.6180	1.0979	7.7422	2.1606	9.1039	4.3975	4.7356	2.5534	3.0996	5.4022	5.1085	2.5078	3.0621	6.9667	6.7415	1.7565		7.6619	7.8606	2.5040	3.0764	2.5212	9.9125	9.2279	9.3948
H22	4.2066	5.2250	2.7791	6.6180	2.1557	7.7422	1.0979	9.1039	2.1606	4.3975	4.7356	5.1085	5.4022	3.0996	2.5534	6.7415	6.9667	3.0621	2.5078	7.8606	7.6619		1.7565	9.9125	9.3948	9.2279	2.5040	2.5212	3.0764
H23	4.2066	5.2250	2.7791	6.6180	2.1557	7.7422	1.0979	9.1039	2.1606	4.7356	4.3975	5.4022	5.1085	2.5534	3.0996	6.9667	6.7415	2.5078	3.0621	7.6619	7.8606	1.7565		9.9125	9.2279	9.3948	2.5040	3.0764	2.5212
H24	6.0344	4.7308	7.2840	3.5025	8.5800	2.1815	9.8386	1.0947	11.1246	6.1996	6.1996	4.8874	4.8874	7.3867	7.3867	3.7795	3.7795	8.6974	8.6974	2.5040	2.5040	9.9125	9.9125		1.7708	1.7708	12.0059	11.2521	11.2521
H25	5.2586	4.2374	6.6508	2.8115	7.7754	2.1750	9.1418	1.0954	10.3046	5.4362	5.1422	4.7636	4.4252	6.7720	6.9978	3.1307	2.5868	7.6976	7.8971	2.5212	3.0764	9.3948	9.2279	1.7708		1.7693	11.2521	10.4355	10.2844
H26	5.2586	4.2374	6.6508	2.8115	7.7754	2.1750	9.1418	1.0954	10.3046	5.1422	5.4362	4.4252	4.7636	6.9978	6.7720	2.5868	3.1307	7.8971	7.6976	3.0764	2.5212	9.2279	9.3948	1.7708	1.7693		11.2521	10.2844	10.4355
H27	6.0344	7.2840	4.7308	8.5800	3.5025	9.8386	2.1815	11.1246	1.0947	6.1996	6.1996	7.3867	7.3867	4.8874	4.8874	8.6974	8.6974	3.7795	3.7795	9.9125	9.9125	2.5040	2.5040	12.0059	11.2521	11.2521		1.7708	1.7708
H28	5.2586	6.6508	4.2374	7.7754	2.8115	9.1418	2.1750	10.3046	1.0954	5.1422	5.4362	6.7720	6.9978	4.7636	4.4252	7.6976	7.8971	3.1307	2.5868	9.3948	9.2279	2.5212	3.0764	11.2521	10.4355	10.2844	1.7708		1.7693
H29	5.2586	6.6508	4.2374	7.7754	2.8115	9.1418	2.1750	10.3046	1.0954	5.4362	5.1422	6.9978	6.7720	4.4252	4.7636	7.8971	7.6976	2.5868	3.1307	9.2279	9.3948	3.0764	2.5212	11.2521	10.2844	10.4355	1.7708	1.7693

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.242	C1	C2	H12	109.289
C1	C2	H13	109.289	C1	C3	C5	113.242
C1	C3	H14	109.289	C1	C3	H15	109.289
C2	C1	C3	113.241	C2	C1	H10	109.290
C2	C1	H11	109.290	C2	C4	C6	113.293
C2	C4	H16	109.316	C2	C4	H17	109.316
C3	C1	H10	109.290	C3	C1	H11	109.290
C3	C5	C7	113.293	C3	C5	H18	109.316
C3	C5	H19	109.316	C4	C2	H12	109.288
C4	C2	H13	109.288	C4	C6	C8	112.904
C4	C6	H20	109.151	C4	C6	H21	109.151
C5	C3	H14	109.288	C5	C3	H15	109.288
C5	C7	C9	112.904	C5	C7	H22	109.151
C5	C7	H23	109.151	C6	C4	H16	109.241
C6	C4	H17	109.241	C6	C8	H24	111.428
C6	C8	H25	110.863	C6	C8	H26	110.863
C7	C5	H14	96.447	C7	C5	H15	96.447
C7	C9	H27	111.428	C7	C9	H28	110.863
C7	C9	H29	110.863	C8	C6	H20	109.579
C8	C6	H21	109.579	C9	C7	H22	109.579
C9	C7	H23	109.579	H10	C1	H11	106.199
H12	C2	H13	106.202	H14	C3	H15	106.202
H16	C4	H17	106.187	H18	C5	H19	106.187
H20	C6	H21	106.256	H22	C7	H23	106.256
H24	C8	H25	107.905	H24	C8	H26	107.905
H25	C8	H26	107.726	H27	C9	H28	107.905
H27	C9	H29	107.905	H28	C9	H29	107.726

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)