CCCBDB calculation results Page

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

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-353.956046
Energy at 298.15K	-353.977609
HF Energy	-352.584215
Nuclear repulsion energy	446.232501

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3167	3002	40.47
2	A₁	3077	2916	115.87
3	A₁	3075	2915	55.81
4	A₁	3068	2908	45.76
5	A₁	3057	2898	2.54
6	A₁	3055	2896	0.03
7	A₁	1533	1453	13.91
8	A₁	1526	1446	0.02
9	A₁	1514	1435	0.01
10	A₁	1508	1430	0.00
11	A₁	1504	1426	0.00
12	A₁	1434	1359	3.08
13	A₁	1427	1352	0.73
14	A₁	1386	1314	0.11
15	A₁	1294	1227	0.00
16	A₁	1181	1120	0.41
17	A₁	1105	1047	0.59
18	A₁	1064	1009	0.40
19	A₁	1045	991	0.09
20	A₁	916	868	0.63
21	A₁	501	475	0.00
22	A₁	292	277	0.00
23	A₁	245	232	0.00
24	A₁	62	58	0.00
25	A₂	3164	2999	0.00
26	A₂	3130	2967	0.00
27	A₂	3113	2951	0.00
28	A₂	3096	2935	0.00
29	A₂	1523	1443	0.00
30	A₂	1351	1281	0.00
31	A₂	1333	1264	0.00
32	A₂	1321	1252	0.00
33	A₂	1250	1185	0.00
34	A₂	1051	996	0.00
35	A₂	924	876	0.00
36	A₂	798	756	0.00
37	A₂	746	707	0.00
38	A₂	246	233	0.00
39	A₂	148	140	0.00
40	A₂	96	91	0.00
41	A₂	44	42	0.00
42	B₁	3164	2999	106.80
43	B₁	3136	2972	144.81
44	B₁	3123	2960	0.09
45	B₁	3103	2941	0.39
46	B₁	3093	2932	0.07
47	B₁	1523	1443	13.96
48	B₁	1347	1276	0.00
49	B₁	1342	1272	1.32
50	B₁	1286	1219	0.12
51	B₁	1228	1164	0.00
52	B₁	994	942	0.20
53	B₁	855	810	0.35
54	B₁	763	723	0.70
55	B₁	728	690	3.23
56	B₁	245	232	0.00
57	B₁	150	142	0.00
58	B₁	98	93	0.00
59	B₁	39	37	0.00
60	B₂	3167	3002	29.80
61	B₂	3076	2916	38.48
62	B₂	3075	2914	7.01
63	B₂	3061	2902	0.01
64	B₂	3055	2896	0.02
65	B₂	1531	1451	1.21
66	B₂	1520	1440	0.80
67	B₂	1510	1431	0.19
68	B₂	1504	1426	0.00
69	B₂	1435	1360	1.47
70	B₂	1426	1352	0.62
71	B₂	1414	1340	0.79
72	B₂	1345	1274	1.16
73	B₂	1243	1178	1.62
74	B₂	1128	1069	2.57
75	B₂	1104	1047	0.03
76	B₂	1091	1034	0.01
77	B₂	1024	971	0.13
78	B₂	919	871	1.81
79	B₂	461	437	0.09
80	B₂	400	379	0.03
81	B₂	159	151	0.00

Unscaled Zero Point Vibrational Energy (zpe) 61116.1 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 57932.0 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 MP2/TZVP

A	B	C
0.31312	0.01164	0.01144

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

Geometric Data calculated at MP2/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.357
C2	0.000	1.273	-0.481
C3	0.000	-1.273	-0.481
C4	0.000	2.546	0.357
C5	0.000	-2.546	0.357
C6	0.000	3.821	-0.479
C7	0.000	-3.821	-0.479
C8	0.000	5.084	0.375
C9	0.000	-5.084	0.375
H10	0.879	0.000	1.011
H11	-0.879	0.000	1.011
H12	0.879	1.273	-1.134
H13	-0.879	1.273	-1.134
H14	-0.879	-1.273	-1.134
H15	0.879	-1.273	-1.134
H16	0.879	2.545	1.011
H17	-0.879	2.545	1.011
H18	-0.879	-2.545	1.011
H19	0.879	-2.545	1.011
H20	-0.878	3.817	-1.131
H21	0.878	3.817	-1.131
H22	0.878	-3.817	-1.131
H23	-0.878	-3.817	-1.131
H24	0.000	5.984	-0.241
H25	-0.882	5.116	1.017
H26	0.882	5.116	1.017
H27	0.000	-5.984	-0.241
H28	0.882	-5.116	1.017
H29	-0.882	-5.116	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		1.5241	1.5241	2.5462	2.5462	3.9111	3.9111	5.0843	5.0843	1.0951	1.0951	2.1484	2.1484	2.1484	2.1484	2.7706	2.7706	2.7706	2.7706	4.1903	4.1903	4.1903	4.1903	6.0141	5.2331	5.2331	6.0141	5.2331	5.2331
C2	1.5241		2.5466	1.5239	3.9104	2.5475	5.0941	3.9058	6.4149	2.1488	2.1488	1.0951	1.0951	2.7716	2.7716	2.1481	2.1481	4.1924	4.1924	2.7689	2.7689	5.2067	5.2067	4.7170	4.2173	4.2173	7.2615	6.6214	6.6214
C3	1.5241	2.5466		3.9104	1.5239	5.0941	2.5475	6.4149	3.9058	2.1488	2.1488	2.7716	2.7716	1.0951	1.0951	4.1924	4.1924	2.1481	2.1481	5.2067	5.2067	2.7689	2.7689	7.2615	6.6214	6.6214	4.7170	4.2173	4.2173
C4	2.5462	1.5239	3.9104		5.0924	1.5242	6.4216	2.5381	7.6305	2.7717	2.7717	2.1491	2.1491	4.1929	4.1929	1.0952	1.0952	5.2076	5.2076	2.1453	2.1453	6.5942	6.5942	3.4898	2.7958	2.7958	8.5514	7.7408	7.7408
C5	2.5462	3.9104	1.5239	5.0924		6.4216	1.5242	7.6305	2.5381	2.7717	2.7717	4.1929	4.1929	2.1491	2.1491	5.2076	5.2076	1.0952	1.0952	6.5942	6.5942	2.1453	2.1453	8.5514	7.7408	7.7408	3.4898	2.7958	2.7958
C6	3.9111	2.5475	5.0941	1.5242	6.4216		7.6416	1.5247	8.9458	4.1938	4.1938	2.7739	2.7739	5.2101	5.2101	2.1492	2.1492	6.5964	6.5964	1.0939	1.0939	7.7162	7.7162	2.1764	2.1660	2.1660	9.8079	9.1037	9.1037
C7	3.9111	5.0941	2.5475	6.4216	1.5242	7.6416		8.9458	1.5247	4.1938	4.1938	5.2101	5.2101	2.7739	2.7739	6.5964	6.5964	2.1492	2.1492	7.7162	7.7162	1.0939	1.0939	9.8079	9.1037	9.1037	2.1764	2.1660	2.1660
C8	5.0843	3.9058	6.4149	2.5381	7.6305	1.5247	8.9458		10.1685	5.1986	5.1986	4.1925	4.1925	6.5924	6.5924	2.7614	2.7614	7.7059	7.7059	2.1549	2.1549	9.0708	9.0708	1.0907	1.0915	1.0915	11.0856	10.2583	10.2583
C9	5.0843	6.4149	3.9058	7.6305	2.5381	8.9458	1.5247	10.1685		5.1986	5.1986	6.5924	6.5924	4.1925	4.1925	7.7059	7.7059	2.7614	2.7614	9.0708	9.0708	2.1549	2.1549	11.0856	10.2583	10.2583	1.0907	1.0915	1.0915
H10	1.0951	2.1488	2.1488	2.7717	2.7717	4.1938	4.1938	5.1986	5.1986		1.7573	2.4941	3.0510	3.0510	2.4941	2.5449	3.0926	3.0926	2.5449	4.7166	4.3774	4.3774	4.7166	6.1766	5.4104	5.1159	6.1766	5.1159	5.4104
H11	1.0951	2.1488	2.1488	2.7717	2.7717	4.1938	4.1938	5.1986	5.1986	1.7573		3.0510	2.4941	2.4941	3.0510	3.0926	2.5449	2.5449	3.0926	4.3774	4.7166	4.7166	4.3774	6.1766	5.1159	5.4104	6.1766	5.4104	5.1159
H12	2.1484	1.0951	2.7716	2.1491	4.1929	2.7739	5.2101	4.1925	6.5924	2.4941	3.0510		1.7574	3.0931	2.5454	2.4943	3.0511	4.7186	4.3791	3.0921	2.5448	5.0902	5.3847	4.8752	4.7432	4.4042	7.3643	6.7410	6.9672
H13	2.1484	1.0951	2.7716	2.1491	4.1929	2.7739	5.2101	4.1925	6.5924	3.0510	2.4941	1.7574		2.5454	3.0931	3.0511	2.4943	4.3791	4.7186	2.5448	3.0921	5.3847	5.0902	4.8752	4.4042	4.7432	7.3643	6.9672	6.7410
H14	2.1484	2.7716	1.0951	4.1929	2.1491	5.2101	2.7739	6.5924	4.1925	3.0510	2.4941	3.0931	2.5454		1.7574	4.7186	4.3791	2.4943	3.0511	5.0902	5.3847	3.0921	2.5448	7.3643	6.7410	6.9672	4.8752	4.7432	4.4042
H15	2.1484	2.7716	1.0951	4.1929	2.1491	5.2101	2.7739	6.5924	4.1925	2.4941	3.0510	2.5454	3.0931	1.7574		4.3791	4.7186	3.0511	2.4943	5.3847	5.0902	2.5448	3.0921	7.3643	6.9672	6.7410	4.8752	4.4042	4.7432
H16	2.7706	2.1481	4.1924	1.0952	5.2076	2.1492	6.5964	2.7614	7.7059	2.5449	3.0926	2.4943	3.0511	4.7186	4.3791		1.7570	5.3845	5.0898	3.0487	2.4920	6.7134	6.9394	3.7643	3.1161	2.5710	8.6653	7.6608	7.8605
H17	2.7706	2.1481	4.1924	1.0952	5.2076	2.1492	6.5964	2.7614	7.7059	3.0926	2.5449	3.0511	2.4943	4.3791	4.7186	1.7570		5.0898	5.3845	2.4920	3.0487	6.9394	6.7134	3.7643	2.5710	3.1161	8.6653	7.8605	7.6608
H18	2.7706	4.1924	2.1481	5.2076	1.0952	6.5964	2.1492	7.7059	2.7614	3.0926	2.5449	4.7186	4.3791	2.4943	3.0511	5.3845	5.0898		1.7570	6.7134	6.9394	3.0487	2.4920	8.6653	7.6608	7.8605	3.7643	3.1161	2.5710
H19	2.7706	4.1924	2.1481	5.2076	1.0952	6.5964	2.1492	7.7059	2.7614	2.5449	3.0926	4.3791	4.7186	3.0511	2.4943	5.0898	5.3845	1.7570		6.9394	6.7134	2.4920	3.0487	8.6653	7.8605	7.6608	3.7643	2.5710	3.1161
H20	4.1903	2.7689	5.2067	2.1453	6.5942	1.0939	7.7162	2.1549	9.0708	4.7166	4.3774	3.0921	2.5448	5.0902	5.3847	3.0487	2.4920	6.7134	6.9394		1.7555	7.8342	7.6350	2.5014	2.5100	3.0655	9.8811	9.3550	9.1880
H21	4.1903	2.7689	5.2067	2.1453	6.5942	1.0939	7.7162	2.1549	9.0708	4.3774	4.7166	2.5448	3.0921	5.3847	5.0902	2.4920	3.0487	6.9394	6.7134	1.7555		7.6350	7.8342	2.5014	3.0655	2.5100	9.8811	9.1880	9.3550
H22	4.1903	5.2067	2.7689	6.5942	2.1453	7.7162	1.0939	9.0708	2.1549	4.3774	4.7166	5.0902	5.3847	3.0921	2.5448	6.7134	6.9394	3.0487	2.4920	7.8342	7.6350		1.7555	9.8811	9.3550	9.1880	2.5014	2.5100	3.0655
H23	4.1903	5.2067	2.7689	6.5942	2.1453	7.7162	1.0939	9.0708	2.1549	4.7166	4.3774	5.3847	5.0902	2.5448	3.0921	6.9394	6.7134	2.4920	3.0487	7.6350	7.8342	1.7555		9.8811	9.1880	9.3550	2.5014	3.0655	2.5100
H24	6.0141	4.7170	7.2615	3.4898	8.5514	2.1764	9.8079	1.0907	11.0856	6.1766	6.1766	4.8752	4.8752	7.3643	7.3643	3.7643	3.7643	8.6653	8.6653	2.5014	2.5014	9.8811	9.8811		1.7650	1.7650	11.9685	11.2060	11.2060
H25	5.2331	4.2173	6.6214	2.7958	7.7408	2.1660	9.1037	1.0915	10.2583	5.4104	5.1159	4.7432	4.4042	6.7410	6.9672	3.1161	2.5710	7.6608	7.8605	2.5100	3.0655	9.3550	9.1880	1.7650		1.7643	11.2060	10.3827	10.2317
H26	5.2331	4.2173	6.6214	2.7958	7.7408	2.1660	9.1037	1.0915	10.2583	5.1159	5.4104	4.4042	4.7432	6.9672	6.7410	2.5710	3.1161	7.8605	7.6608	3.0655	2.5100	9.1880	9.3550	1.7650	1.7643		11.2060	10.2317	10.3827
H27	6.0141	7.2615	4.7170	8.5514	3.4898	9.8079	2.1764	11.0856	1.0907	6.1766	6.1766	7.3643	7.3643	4.8752	4.8752	8.6653	8.6653	3.7643	3.7643	9.8811	9.8811	2.5014	2.5014	11.9685	11.2060	11.2060		1.7650	1.7650
H28	5.2331	6.6214	4.2173	7.7408	2.7958	9.1037	2.1660	10.2583	1.0915	5.1159	5.4104	6.7410	6.9672	4.7432	4.4042	7.6608	7.8605	3.1161	2.5710	9.3550	9.1880	2.5100	3.0655	11.2060	10.3827	10.2317	1.7650		1.7643
H29	5.2331	6.6214	4.2173	7.7408	2.7958	9.1037	2.1660	10.2583	1.0915	5.4104	5.1159	6.9672	6.7410	4.4042	4.7432	7.8605	7.6608	2.5710	3.1161	9.1880	9.3550	3.0655	2.5100	11.2060	10.2317	10.3827	1.7650	1.7643

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.307	C1	C2	H12	109.118
C1	C2	H13	109.118	C1	C3	C5	113.307
C1	C3	H14	109.118	C1	C3	H15	109.118
C2	C1	C3	113.326	C2	C1	H10	109.150
C2	C1	H11	109.150	C2	C4	C6	113.389
C2	C4	H16	109.105	C2	C4	H17	109.105
C3	C1	H10	109.150	C3	C1	H11	109.150
C3	C5	C7	113.389	C3	C5	H18	109.105
C3	C5	H19	109.105	C4	C2	H12	109.185
C4	C2	H13	109.185	C4	C6	C8	112.708
C4	C6	H20	108.949	C4	C6	H21	108.949
C5	C3	H14	109.185	C5	C3	H15	109.185
C5	C7	C9	112.708	C5	C7	H22	108.949
C5	C7	H23	108.949	C6	C4	H16	109.176
C6	C4	H17	109.176	C6	C8	H24	111.567
C6	C8	H25	110.685	C6	C8	H26	110.685
C7	C5	H14	96.601	C7	C5	H15	96.601
C7	C9	H27	111.567	C7	C9	H28	110.685
C7	C9	H29	110.685	C8	C6	H20	109.663
C8	C6	H21	109.663	C9	C7	H22	109.663
C9	C7	H23	109.663	H10	C1	H11	106.701
H12	C2	H13	106.716	H14	C3	H15	106.716
H16	C4	H17	106.671	H18	C5	H19	106.671
H20	C6	H21	106.725	H22	C7	H23	106.725
H24	C8	H25	107.961	H24	C8	H26	107.961
H25	C8	H26	107.843	H27	C9	H28	107.961
H27	C9	H29	107.961	H28	C9	H29	107.843

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)