CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-354.004800
Energy at 298.15K	-354.026437
HF Energy	-352.517694
Nuclear repulsion energy	445.952633

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 MP2/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3195	3018	26.86
2	A₁	3102	2930	39.53
3	A₁	3098	2926	79.00
4	A₁	3091	2919	33.17
5	A₁	3080	2909	1.89
6	A₁	3078	2907	0.03
7	A₁	1541	1455	9.18
8	A₁	1534	1449	0.09
9	A₁	1521	1436	0.01
10	A₁	1512	1428	0.00
11	A₁	1508	1425	0.00
12	A₁	1431	1352	2.91
13	A₁	1416	1337	0.40
14	A₁	1376	1300	0.06
15	A₁	1291	1219	0.00
16	A₁	1175	1109	0.65
17	A₁	1108	1046	0.41
18	A₁	1071	1011	0.23
19	A₁	1043	985	0.25
20	A₁	917	867	1.16
21	A₁	496	469	0.03
22	A₁	289	273	0.03
23	A₁	244	230	0.00
24	A₁	61	57	0.00
25	A₂	3194	3017	0.00
26	A₂	3155	2980	0.00
27	A₂	3139	2964	0.00
28	A₂	3123	2949	0.00
29	A₂	1531	1446	0.00
30	A₂	1355	1280	0.00
31	A₂	1338	1263	0.00
32	A₂	1321	1247	0.00
33	A₂	1243	1174	0.00
34	A₂	1048	990	0.00
35	A₂	913	862	0.00
36	A₂	783	740	0.00
37	A₂	740	698	0.00
38	A₂	258	244	0.00
39	A₂	163	154	0.00
40	A₂	102	96	0.00
41	A₂	58	55	0.00
42	B₁	3194	3017	63.16
43	B₁	3160	2984	112.46
44	B₁	3148	2974	0.02
45	B₁	3129	2955	0.30
46	B₁	3119	2946	0.04
47	B₁	1531	1446	12.29
48	B₁	1351	1276	0.09
49	B₁	1345	1270	0.68
50	B₁	1283	1212	0.00
51	B₁	1220	1152	0.07
52	B₁	986	932	0.47
53	B₁	841	795	0.86
54	B₁	750	709	1.64
55	B₁	739	698	6.66
56	B₁	257	243	0.00
57	B₁	160	151	0.00
58	B₁	116	109	0.00
59	B₁	41	39	0.00
60	B₂	3195	3018	20.01
61	B₂	3102	2929	31.60
62	B₂	3098	2926	1.74
63	B₂	3085	2913	0.00
64	B₂	3078	2907	0.04
65	B₂	1539	1454	0.89
66	B₂	1527	1442	0.60
67	B₂	1515	1431	0.39
68	B₂	1508	1424	0.05
69	B₂	1431	1352	1.00
70	B₂	1415	1337	0.33
71	B₂	1404	1326	1.10
72	B₂	1336	1262	1.60
73	B₂	1244	1175	2.61
74	B₂	1124	1062	4.18
75	B₂	1105	1044	0.12
76	B₂	1096	1035	0.10
77	B₂	1030	973	0.08
78	B₂	918	867	2.83
79	B₂	458	433	0.11
80	B₂	396	374	0.05
81	B₂	158	149	0.00

Unscaled Zero Point Vibrational Energy (zpe) 61383.4 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 57976.7 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 MP2/6-31G(2df,p)

A	B	C
0.31142	0.01164	0.01144

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.360
C2	0.000	1.273	-0.482
C3	0.000	-1.273	-0.482
C4	0.000	2.546	0.360
C5	0.000	-2.546	0.360
C6	0.000	3.819	-0.481
C7	0.000	-3.819	-0.481
C8	0.000	5.084	0.375
C9	0.000	-5.084	0.375
H10	0.877	0.000	1.017
H11	-0.877	0.000	1.017
H12	0.877	1.273	-1.140
H13	-0.877	1.273	-1.140
H14	-0.877	-1.273	-1.140
H15	0.877	-1.273	-1.140
H16	0.877	2.546	1.017
H17	-0.877	2.546	1.017
H18	-0.877	-2.546	1.017
H19	0.877	-2.546	1.017
H20	-0.876	3.818	-1.137
H21	0.876	3.818	-1.137
H22	0.876	-3.818	-1.137
H23	-0.876	-3.818	-1.137
H24	0.000	5.985	-0.240
H25	-0.881	5.117	1.018
H26	0.881	5.117	1.018
H27	0.000	-5.985	-0.240
H28	0.881	-5.117	1.018
H29	-0.881	-5.117	1.018

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		1.5263	1.5263	2.5457	2.5457	3.9109	3.9109	5.0836	5.0836	1.0958	1.0958	2.1534	2.1534	2.1534	2.1534	2.7718	2.7718	2.7718	2.7718	4.1932	4.1932	4.1932	4.1932	6.0153	5.2344	5.2344	6.0153	5.2344	5.2344
C2	1.5263		2.5461	1.5261	3.9105	2.5464	5.0926	3.9057	6.4142	2.1534	2.1534	1.0958	1.0958	2.7719	2.7719	2.1536	2.1536	4.1955	4.1955	2.7698	2.7698	5.2070	5.2070	4.7185	4.2200	4.2200	7.2625	6.6233	6.6233
C3	1.5263	2.5461		3.9105	1.5261	5.0926	2.5464	6.4142	3.9057	2.1534	2.1534	2.7719	2.7719	1.0958	1.0958	4.1955	4.1955	2.1536	2.1536	5.2070	5.2070	2.7698	2.7698	7.2625	6.6233	6.6233	4.7185	4.2200	4.2200
C4	2.5457	1.5261	3.9105		5.0914	1.5262	6.4205	2.5379	7.6293	2.7715	2.7715	2.1534	2.1534	4.1952	4.1952	1.0959	1.0959	5.2082	5.2082	2.1508	2.1508	6.5956	6.5956	3.4916	2.7972	2.7972	8.5521	7.7417	7.7417
C5	2.5457	3.9105	1.5261	5.0914		6.4205	1.5262	7.6293	2.5379	2.7715	2.7715	4.1952	4.1952	2.1534	2.1534	5.2082	5.2082	1.0959	1.0959	6.5956	6.5956	2.1508	2.1508	8.5521	7.7417	7.7417	3.4916	2.7972	2.7972
C6	3.9109	2.5464	5.0926	1.5262	6.4205		7.6390	1.5263	8.9441	4.1953	4.1953	2.7727	2.7727	5.2093	5.2093	2.1530	2.1530	6.5978	6.5978	1.0946	1.0946	7.7154	7.7154	2.1792	2.1700	2.1700	9.8078	9.1046	9.1046
C7	3.9109	5.0926	2.5464	6.4205	1.5262	7.6390		8.9441	1.5263	4.1953	4.1953	5.2093	5.2093	2.7727	2.7727	6.5978	6.5978	2.1530	2.1530	7.7154	7.7154	1.0946	1.0946	9.8078	9.1046	9.1046	2.1792	2.1700	2.1700
C8	5.0836	3.9057	6.4142	2.5379	7.6293	1.5263	8.9441		10.1672	5.1985	5.1985	4.1931	4.1931	6.5930	6.5930	2.7608	2.7608	7.7065	7.7065	2.1574	2.1574	9.0712	9.0712	1.0912	1.0920	1.0920	11.0860	10.2593	10.2593
C9	5.0836	6.4142	3.9057	7.6293	2.5379	8.9441	1.5263	10.1672		5.1985	5.1985	6.5930	6.5930	4.1931	4.1931	7.7065	7.7065	2.7608	2.7608	9.0712	9.0712	2.1574	2.1574	11.0860	10.2593	10.2593	1.0912	1.0920	1.0920
H10	1.0958	2.1534	2.1534	2.7715	2.7715	4.1953	4.1953	5.1985	5.1985		1.7537	2.5041	3.0572	3.0572	2.5041	2.5459	3.0914	3.0914	2.5459	4.7209	4.3834	4.3834	4.7209	6.1784	5.4111	5.1175	6.1784	5.1175	5.4111
H11	1.0958	2.1534	2.1534	2.7715	2.7715	4.1953	4.1953	5.1985	5.1985	1.7537		3.0572	2.5041	2.5041	3.0572	3.0914	2.5459	2.5459	3.0914	4.3834	4.7209	4.7209	4.3834	6.1784	5.1175	5.4111	6.1784	5.4111	5.1175
H12	2.1534	1.0958	2.7719	2.1534	4.1952	2.7727	5.2093	4.1931	6.5930	2.5041	3.0572		1.7537	3.0916	2.5460	2.5046	3.0575	4.7235	4.3860	3.0901	2.5448	5.0908	5.3842	4.8770	4.7464	4.4087	7.3663	6.7450	6.9704
H13	2.1534	1.0958	2.7719	2.1534	4.1952	2.7727	5.2093	4.1931	6.5930	3.0572	2.5041	1.7537		2.5460	3.0916	3.0575	2.5046	4.3860	4.7235	2.5448	3.0901	5.3842	5.0908	4.8770	4.4087	4.7464	7.3663	6.9704	6.7450
H14	2.1534	2.7719	1.0958	4.1952	2.1534	5.2093	2.7727	6.5930	4.1931	3.0572	2.5041	3.0916	2.5460		1.7537	4.7235	4.3860	2.5046	3.0575	5.0908	5.3842	3.0901	2.5448	7.3663	6.7450	6.9704	4.8770	4.7464	4.4087
H15	2.1534	2.7719	1.0958	4.1952	2.1534	5.2093	2.7727	6.5930	4.1931	2.5041	3.0572	2.5460	3.0916	1.7537		4.3860	4.7235	3.0575	2.5046	5.3842	5.0908	2.5448	3.0901	7.3663	6.9704	6.7450	4.8770	4.4087	4.7464
H16	2.7718	2.1536	4.1955	1.0959	5.2082	2.1530	6.5978	2.7608	7.7065	2.5459	3.0914	2.5046	3.0575	4.7235	4.3860		1.7534	5.3852	5.0918	3.0547	2.5018	6.7185	6.9434	3.7656	3.1151	2.5716	8.6678	7.6633	7.8624
H17	2.7718	2.1536	4.1955	1.0959	5.2082	2.1530	6.5978	2.7608	7.7065	3.0914	2.5459	3.0575	2.5046	4.3860	4.7235	1.7534		5.0918	5.3852	2.5018	3.0547	6.9434	6.7185	3.7656	2.5716	3.1151	8.6678	7.8624	7.6633
H18	2.7718	4.1955	2.1536	5.2082	1.0959	6.5978	2.1530	7.7065	2.7608	3.0914	2.5459	4.7235	4.3860	2.5046	3.0575	5.3852	5.0918		1.7534	6.7185	6.9434	3.0547	2.5018	8.6678	7.6633	7.8624	3.7656	3.1151	2.5716
H19	2.7718	4.1955	2.1536	5.2082	1.0959	6.5978	2.1530	7.7065	2.7608	2.5459	3.0914	4.3860	4.7235	3.0575	2.5046	5.0918	5.3852	1.7534		6.9434	6.7185	2.5018	3.0547	8.6678	7.8624	7.6633	3.7656	2.5716	3.1151
H20	4.1932	2.7698	5.2070	2.1508	6.5956	1.0946	7.7154	2.1574	9.0712	4.7209	4.3834	3.0901	2.5448	5.0908	5.3842	3.0547	2.5018	6.7185	6.9434		1.7522	7.8341	7.6356	2.5041	2.5169	3.0697	9.8830	9.3581	9.1916
H21	4.1932	2.7698	5.2070	2.1508	6.5956	1.0946	7.7154	2.1574	9.0712	4.3834	4.7209	2.5448	3.0901	5.3842	5.0908	2.5018	3.0547	6.9434	6.7185	1.7522		7.6356	7.8341	2.5041	3.0697	2.5169	9.8830	9.1916	9.3581
H22	4.1932	5.2070	2.7698	6.5956	2.1508	7.7154	1.0946	9.0712	2.1574	4.3834	4.7209	5.0908	5.3842	3.0901	2.5448	6.7185	6.9434	3.0547	2.5018	7.8341	7.6356		1.7522	9.8830	9.3581	9.1916	2.5041	2.5169	3.0697
H23	4.1932	5.2070	2.7698	6.5956	2.1508	7.7154	1.0946	9.0712	2.1574	4.7209	4.3834	5.3842	5.0908	2.5448	3.0901	6.9434	6.7185	2.5018	3.0547	7.6356	7.8341	1.7522		9.8830	9.1916	9.3581	2.5041	3.0697	2.5169
H24	6.0153	4.7185	7.2625	3.4916	8.5521	2.1792	9.8078	1.0912	11.0860	6.1784	6.1784	4.8770	4.8770	7.3663	7.3663	3.7656	3.7656	8.6678	8.6678	2.5041	2.5041	9.8830	9.8830		1.7645	1.7645	11.9707	11.2086	11.2086
H25	5.2344	4.2200	6.6233	2.7972	7.7417	2.1700	9.1046	1.0920	10.2593	5.4111	5.1175	4.7464	4.4087	6.7450	6.9704	3.1151	2.5716	7.6633	7.8624	2.5169	3.0697	9.3581	9.1916	1.7645		1.7627	11.2086	10.3856	10.2349
H26	5.2344	4.2200	6.6233	2.7972	7.7417	2.1700	9.1046	1.0920	10.2593	5.1175	5.4111	4.4087	4.7464	6.9704	6.7450	2.5716	3.1151	7.8624	7.6633	3.0697	2.5169	9.1916	9.3581	1.7645	1.7627		11.2086	10.2349	10.3856
H27	6.0153	7.2625	4.7185	8.5521	3.4916	9.8078	2.1792	11.0860	1.0912	6.1784	6.1784	7.3663	7.3663	4.8770	4.8770	8.6678	8.6678	3.7656	3.7656	9.8830	9.8830	2.5041	2.5041	11.9707	11.2086	11.2086		1.7645	1.7645
H28	5.2344	6.6233	4.2200	7.7417	2.7972	9.1046	2.1700	10.2593	1.0920	5.1175	5.4111	6.7450	6.9704	4.7464	4.4087	7.6633	7.8624	3.1151	2.5716	9.3581	9.1916	2.5169	3.0697	11.2086	10.3856	10.2349	1.7645		1.7627
H29	5.2344	6.6233	4.2200	7.7417	2.7972	9.1046	2.1700	10.2593	1.0920	5.4111	5.1175	6.9704	6.7450	4.4087	4.7464	7.8624	7.6633	2.5716	3.1151	9.1916	9.3581	3.0697	2.5169	11.2086	10.2349	10.3856	1.7645	1.7627

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.025	C1	C2	H12	109.317
C1	C2	H13	109.317	C1	C3	C5	113.025
C1	C3	H14	109.317	C1	C3	H15	109.317
C2	C1	C3	113.041	C2	C1	H10	109.321
C2	C1	H11	109.321	C2	C4	C6	113.083
C2	C4	H16	109.347	C2	C4	H17	109.347
C3	C1	H10	109.321	C3	C1	H11	109.321
C3	C5	C7	113.083	C3	C5	H18	109.347
C3	C5	H19	109.347	C4	C2	H12	109.332
C4	C2	H13	109.332	C4	C6	C8	112.493
C4	C6	H20	109.202	C4	C6	H21	109.202
C5	C3	H14	109.332	C5	C3	H15	109.332
C5	C7	C9	112.493	C5	C7	H22	109.202
C5	C7	H23	109.202	C6	C4	H16	109.291
C6	C4	H17	109.291	C6	C8	H24	111.644
C6	C8	H25	110.862	C6	C8	H26	110.862
C7	C5	H14	96.302	C7	C5	H15	96.302
C7	C9	H27	111.644	C7	C9	H28	110.862
C7	C9	H29	110.862	C8	C6	H20	109.708
C8	C6	H21	109.708	C9	C7	H22	109.708
C9	C7	H23	109.708	H10	C1	H11	106.294
H12	C2	H13	106.296	H14	C3	H15	106.296
H16	C4	H17	106.254	H18	C5	H19	106.254
H20	C6	H21	106.337	H22	C7	H23	106.337
H24	C8	H25	107.840	H24	C8	H26	107.840
H25	C8	H26	107.628	H27	C9	H28	107.840
H27	C9	H29	107.840	H28	C9	H29	107.628

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)