CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G

	hartrees
Energy at 0K	-353.167433
Energy at 298.15K	-353.189155
HF Energy	-352.322758
Nuclear repulsion energy	440.367254

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3138	2981	50.67
2	A₁	3053	2900	16.25
3	A₁	3042	2890	147.23
4	A₁	3033	2882	62.25
5	A₁	3024	2873	2.09
6	A₁	3022	2871	0.28
7	A₁	1587	1508	8.26
8	A₁	1578	1499	0.78
9	A₁	1568	1490	0.14
10	A₁	1561	1483	0.01
11	A₁	1558	1480	0.00
12	A₁	1484	1410	3.00
13	A₁	1441	1369	0.75
14	A₁	1420	1350	0.17
15	A₁	1345	1278	0.00
16	A₁	1186	1127	0.86
17	A₁	1106	1051	0.39
18	A₁	1059	1006	0.32
19	A₁	1042	990	0.25
20	A₁	914	869	0.80
21	A₁	510	485	0.03
22	A₁	297	283	0.03
23	A₁	245	232	0.00
24	A₁	64	61	0.00
25	A₂	3136	2980	0.00
26	A₂	3093	2939	0.00
27	A₂	3073	2920	0.00
28	A₂	3057	2904	0.00
29	A₂	1573	1495	0.00
30	A₂	1379	1310	0.00
31	A₂	1361	1293	0.00
32	A₂	1354	1287	0.00
33	A₂	1295	1230	0.00
34	A₂	1081	1027	0.00
35	A₂	951	904	0.00
36	A₂	815	775	0.00
37	A₂	752	714	0.00
38	A₂	250	237	0.00
39	A₂	159	151	0.00
40	A₂	97	92	0.00
41	A₂	58	55	0.00
42	B₁	3137	2980	122.81
43	B₁	3100	2946	182.62
44	B₁	3084	2930	0.68
45	B₁	3063	2911	0.22
46	B₁	3054	2902	0.03
47	B₁	1573	1495	12.71
48	B₁	1376	1307	0.02
49	B₁	1371	1302	0.95
50	B₁	1325	1259	0.05
51	B₁	1276	1213	0.02
52	B₁	1023	972	0.42
53	B₁	878	835	0.78
54	B₁	773	735	1.30
55	B₁	741	704	5.73
56	B₁	249	237	0.00
57	B₁	154	146	0.00
58	B₁	115	109	0.00
59	B₁	39	37	0.00
60	B₂	3138	2981	33.71
61	B₂	3053	2900	46.61
62	B₂	3042	2890	0.23
63	B₂	3028	2877	0.00
64	B₂	3021	2871	0.05
65	B₂	1584	1505	0.53
66	B₂	1573	1494	1.84
67	B₂	1564	1486	0.73
68	B₂	1558	1480	0.01
69	B₂	1484	1410	1.84
70	B₂	1438	1367	1.48
71	B₂	1435	1363	0.18
72	B₂	1388	1318	0.86
73	B₂	1296	1231	0.10
74	B₂	1145	1088	9.14
75	B₂	1104	1049	0.07
76	B₂	1091	1036	0.03
77	B₂	1009	959	0.07
78	B₂	923	877	2.00
79	B₂	466	443	0.10
80	B₂	406	386	0.05
81	B₂	164	156	0.00

Unscaled Zero Point Vibrational Energy (zpe) 61500.4 cm^-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 58431.6 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/6-31G

A	B	C
0.30729	0.01130	0.01110

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

Geometric Data calculated at MP2=FULL/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.365
C2	0.000	1.292	-0.484
C3	0.000	-1.292	-0.484
C4	0.000	2.584	0.365
C5	0.000	-2.584	0.365
C6	0.000	3.877	-0.484
C7	0.000	-3.877	-0.484
C8	0.000	5.163	0.374
C9	0.000	-5.163	0.374
H10	0.885	0.000	1.025
H11	-0.885	0.000	1.025
H12	0.885	1.292	-1.145
H13	-0.885	1.292	-1.145
H14	-0.885	-1.292	-1.145
H15	0.885	-1.292	-1.145
H16	0.885	2.584	1.025
H17	-0.885	2.584	1.025
H18	-0.885	-2.584	1.025
H19	0.885	-2.584	1.025
H20	-0.884	3.873	-1.143
H21	0.884	3.873	-1.143
H22	0.884	-3.873	-1.143
H23	-0.884	-3.873	-1.143
H24	0.000	6.063	-0.256
H25	-0.889	5.199	1.020
H26	0.889	5.199	1.020
H27	0.000	-6.063	-0.256
H28	0.889	-5.199	1.020
H29	-0.889	-5.199	1.020

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		1.5464	1.5464	2.5842	2.5842	3.9688	3.9688	5.1625	5.1625	1.1041	1.1041	2.1751	2.1751	2.1751	2.1751	2.8102	2.8102	2.8102	2.8102	4.2490	4.2490	4.2490	4.2490	6.0948	5.3146	5.3146	6.0948	5.3146	5.3146
C2	1.5464		2.5843	1.5462	3.9683	2.5849	5.1691	3.9644	6.5115	2.1753	2.1753	1.1041	1.1041	2.8100	2.8100	2.1752	2.1752	4.2530	4.2530	2.8061	2.8061	5.2811	5.2811	4.7764	4.2795	4.2795	7.3588	6.7219	6.7219
C3	1.5464	2.5843		3.9683	1.5462	5.1691	2.5849	6.5115	3.9644	2.1753	2.1753	2.8100	2.8100	1.1041	1.1041	4.2530	4.2530	2.1752	2.1752	5.2811	5.2811	2.8061	2.8061	7.3588	6.7219	6.7219	4.7764	4.2795	4.2795
C4	2.5842	1.5462	3.9683		5.1684	1.5465	6.5167	2.5783	7.7467	2.8102	2.8102	2.1753	2.1753	4.2527	4.2527	1.1041	1.1041	5.2850	5.2850	2.1716	2.1716	6.6893	6.6893	3.5339	2.8382	2.8382	8.6695	7.8608	7.8608
C5	2.5842	3.9683	1.5462	5.1684		6.5167	1.5465	7.7467	2.5783	2.8102	2.8102	4.2527	4.2527	2.1753	2.1753	5.2850	5.2850	1.1041	1.1041	6.6893	6.6893	2.1716	2.1716	8.6695	7.8608	7.8608	3.5339	2.8382	2.8382
C6	3.9688	2.5849	5.1691	1.5465	6.5167		7.7540	1.5453	9.0801	4.2534	4.2534	2.8112	2.8112	5.2856	5.2856	2.1752	2.1752	6.6938	6.6938	1.1028	1.1028	7.8277	7.8277	2.1979	2.1906	2.1906	9.9427	9.2422	9.2422
C7	3.9688	5.1691	2.5849	6.5167	1.5465	7.7540		9.0801	1.5453	4.2534	4.2534	5.2856	5.2856	2.8112	2.8112	6.6938	6.6938	2.1752	2.1752	7.8277	7.8277	1.1028	1.1028	9.9427	9.2422	9.2422	2.1979	2.1906	2.1906
C8	5.1625	3.9644	6.5115	2.5783	7.7467	1.5453	9.0801		10.3250	5.2781	5.2781	4.2510	4.2510	6.6894	6.6894	2.8026	2.8026	7.8243	7.8243	2.1787	2.1787	9.2042	9.2042	1.0991	1.0998	1.0998	11.2432	10.4193	10.4193
C9	5.1625	6.5115	3.9644	7.7467	2.5783	9.0801	1.5453	10.3250		5.2781	5.2781	6.6894	6.6894	4.2510	4.2510	7.8243	7.8243	2.8026	2.8026	9.2042	9.2042	2.1787	2.1787	11.2432	10.4193	10.4193	1.0991	1.0998	1.0998
H10	1.1041	2.1753	2.1753	2.8102	2.8102	4.2534	4.2534	5.2781	5.2781		1.7701	2.5252	3.0838	3.0838	2.5252	2.5842	3.1322	3.1322	2.5842	4.7779	4.4385	4.4385	4.7779	6.2599	5.4931	5.1986	6.2599	5.1986	5.4931
H11	1.1041	2.1753	2.1753	2.8102	2.8102	4.2534	4.2534	5.2781	5.2781	1.7701		3.0838	2.5252	2.5252	3.0838	3.1322	2.5842	2.5842	3.1322	4.4385	4.7779	4.7779	4.4385	6.2599	5.1986	5.4931	6.2599	5.4931	5.1986
H12	2.1751	1.1041	2.8100	2.1753	4.2527	2.8112	5.2856	4.2510	6.6894	2.5252	3.0838		1.7701	3.1319	2.5837	2.5255	3.0840	4.7817	4.4421	3.1288	2.5808	5.1645	5.4590	4.9333	4.8058	4.4663	7.4611	6.8419	7.0682
H13	2.1751	1.1041	2.8100	2.1753	4.2527	2.8112	5.2856	4.2510	6.6894	3.0838	2.5252	1.7701		2.5837	3.1319	3.0840	2.5255	4.4421	4.7817	2.5808	3.1288	5.4590	5.1645	4.9333	4.4663	4.8058	7.4611	7.0682	6.8419
H14	2.1751	2.8100	1.1041	4.2527	2.1753	5.2856	2.8112	6.6894	4.2510	3.0838	2.5252	3.1319	2.5837		1.7701	4.7817	4.4421	2.5255	3.0840	5.1645	5.4590	3.1288	2.5808	7.4611	6.8419	7.0682	4.9333	4.8058	4.4663
H15	2.1751	2.8100	1.1041	4.2527	2.1753	5.2856	2.8112	6.6894	4.2510	2.5252	3.0838	2.5837	3.1319	1.7701		4.4421	4.7817	3.0840	2.5255	5.4590	5.1645	2.5808	3.1288	7.4611	7.0682	6.8419	4.9333	4.4663	4.8058
H16	2.8102	2.1752	4.2530	1.1041	5.2850	2.1752	6.6938	2.8026	7.8243	2.5842	3.1322	2.5255	3.0840	4.7817	4.4421		1.7698	5.4631	5.1685	3.0807	2.5225	6.8113	7.0372	3.8115	3.1596	2.6144	8.7864	7.7828	7.9825
H17	2.8102	2.1752	4.2530	1.1041	5.2850	2.1752	6.6938	2.8026	7.8243	3.1322	2.5842	3.0840	2.5255	4.4421	4.7817	1.7698		5.1685	5.4631	2.5225	3.0807	7.0372	6.8113	3.8115	2.6144	3.1596	8.7864	7.9825	7.7828
H18	2.8102	4.2530	2.1752	5.2850	1.1041	6.6938	2.1752	7.8243	2.8026	3.1322	2.5842	4.7817	4.4421	2.5255	3.0840	5.4631	5.1685		1.7698	6.8113	7.0372	3.0807	2.5225	8.7864	7.7828	7.9825	3.8115	3.1596	2.6144
H19	2.8102	4.2530	2.1752	5.2850	1.1041	6.6938	2.1752	7.8243	2.8026	2.5842	3.1322	4.4421	4.7817	3.0840	2.5255	5.1685	5.4631	1.7698		7.0372	6.8113	2.5225	3.0807	8.7864	7.9825	7.7828	3.8115	2.6144	3.1596
H20	4.2490	2.8061	5.2811	2.1716	6.6893	1.1028	7.8277	2.1787	9.2042	4.7779	4.4385	3.1288	2.5808	5.1645	5.4590	3.0807	2.5225	6.8113	7.0372		1.7675	7.9445	7.7453	2.5231	2.5372	3.0954	10.0144	9.4927	9.3256
H21	4.2490	2.8061	5.2811	2.1716	6.6893	1.1028	7.8277	2.1787	9.2042	4.4385	4.7779	2.5808	3.1288	5.4590	5.1645	2.5225	3.0807	7.0372	6.8113	1.7675		7.7453	7.9445	2.5231	3.0954	2.5372	10.0144	9.3256	9.4927
H22	4.2490	5.2811	2.8061	6.6893	2.1716	7.8277	1.1028	9.2042	2.1787	4.4385	4.7779	5.1645	5.4590	3.1288	2.5808	6.8113	7.0372	3.0807	2.5225	7.9445	7.7453		1.7675	10.0144	9.4927	9.3256	2.5231	2.5372	3.0954
H23	4.2490	5.2811	2.8061	6.6893	2.1716	7.8277	1.1028	9.2042	2.1787	4.7779	4.4385	5.4590	5.1645	2.5808	3.1288	7.0372	6.8113	2.5225	3.0807	7.7453	7.9445	1.7675		10.0144	9.3256	9.4927	2.5231	3.0954	2.5372
H24	6.0948	4.7764	7.3588	3.5339	8.6695	2.1979	9.9427	1.0991	11.2432	6.2599	6.2599	4.9333	4.9333	7.4611	7.4611	3.8115	3.8115	8.7864	8.7864	2.5231	2.5231	10.0144	10.0144		1.7795	1.7795	12.1262	11.3686	11.3686
H25	5.3146	4.2795	6.7219	2.8382	7.8608	2.1906	9.2422	1.0998	10.4193	5.4931	5.1986	4.8058	4.4663	6.8419	7.0682	3.1596	2.6144	7.7828	7.9825	2.5372	3.0954	9.4927	9.3256	1.7795		1.7788	11.3686	10.5483	10.3972
H26	5.3146	4.2795	6.7219	2.8382	7.8608	2.1906	9.2422	1.0998	10.4193	5.1986	5.4931	4.4663	4.8058	7.0682	6.8419	2.6144	3.1596	7.9825	7.7828	3.0954	2.5372	9.3256	9.4927	1.7795	1.7788		11.3686	10.3972	10.5483
H27	6.0948	7.3588	4.7764	8.6695	3.5339	9.9427	2.1979	11.2432	1.0991	6.2599	6.2599	7.4611	7.4611	4.9333	4.9333	8.7864	8.7864	3.8115	3.8115	10.0144	10.0144	2.5231	2.5231	12.1262	11.3686	11.3686		1.7795	1.7795
H28	5.3146	6.7219	4.2795	7.8608	2.8382	9.2422	2.1906	10.4193	1.0998	5.1986	5.4931	6.8419	7.0682	4.8058	4.4663	7.7828	7.9825	3.1596	2.6144	9.4927	9.3256	2.5372	3.0954	11.3686	10.5483	10.3972	1.7795		1.7788
H29	5.3146	6.7219	4.2795	7.8608	2.8382	9.2422	2.1906	10.4193	1.0998	5.4931	5.1986	7.0682	6.8419	4.4663	4.8058	7.9825	7.7828	2.6144	3.1596	9.3256	9.4927	3.0954	2.5372	11.3686	10.3972	10.5483	1.7795	1.7788

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.360	C1	C2	H12	109.162
C1	C2	H13	109.162	C1	C3	C5	113.360
C1	C3	H14	109.162	C1	C3	H15	109.162
C2	C1	C3	113.357	C2	C1	H10	109.174
C2	C1	H11	109.174	C2	C4	C6	113.400
C2	C4	H16	109.181	C2	C4	H17	109.181
C3	C1	H10	109.174	C3	C1	H11	109.174
C3	C5	C7	113.400	C3	C5	H18	109.181
C3	C5	H19	109.181	C4	C2	H12	109.186
C4	C2	H13	109.186	C4	C6	C8	113.008
C4	C6	H20	108.962	C4	C6	H21	108.962
C5	C3	H14	109.186	C5	C3	H15	109.186
C5	C7	C9	113.008	C5	C7	H22	108.962
C5	C7	H23	108.962	C6	C4	H16	109.157
C6	C4	H17	109.157	C6	C8	H24	111.313
C6	C8	H25	110.688	C6	C8	H26	110.688
C7	C5	H14	96.654	C7	C5	H15	96.654
C7	C9	H27	111.313	C7	C9	H28	110.688
C7	C9	H29	110.688	C8	C6	H20	109.587
C8	C6	H21	109.587	C9	C7	H22	109.587
C9	C7	H23	109.587	H10	C1	H11	106.563
H12	C2	H13	106.561	H14	C3	H15	106.561
H16	C4	H17	106.537	H18	C5	H19	106.537
H20	C6	H21	106.526	H22	C7	H23	106.526
H24	C8	H25	108.045	H24	C8	H26	108.045
H25	C8	H26	107.937	H27	C9	H28	108.045
H27	C9	H29	108.045	H28	C9	H29	107.937

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)