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	-353.864696
Energy at 298.15K	-353.886462
HF Energy	-352.502202
Nuclear repulsion energy	446.408163

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	3223	3012	38.33
2	A₁	3126	2921	24.18
3	A₁	3120	2915	118.59
4	A₁	3111	2907	49.58
5	A₁	3101	2898	2.53
6	A₁	3100	2897	0.26
7	A₁	1572	1468	6.34
8	A₁	1565	1462	0.03
9	A₁	1552	1450	0.02
10	A₁	1544	1443	0.00
11	A₁	1541	1440	0.00
12	A₁	1467	1371	2.46
13	A₁	1455	1359	0.16
14	A₁	1407	1315	0.07
15	A₁	1316	1230	0.00
16	A₁	1195	1116	0.47
17	A₁	1121	1047	0.52
18	A₁	1083	1012	0.28
19	A₁	1060	990	0.18
20	A₁	930	869	0.81
21	A₁	507	474	0.01
22	A₁	297	278	0.01
23	A₁	248	231	0.00
24	A₁	63	59	0.00
25	A₂	3221	3010	0.00
26	A₂	3178	2970	0.00
27	A₂	3161	2954	0.00
28	A₂	3146	2939	0.00
29	A₂	1563	1460	0.00
30	A₂	1380	1289	0.00
31	A₂	1362	1272	0.00
32	A₂	1347	1258	0.00
33	A₂	1273	1190	0.00
34	A₂	1070	999	0.00
35	A₂	934	872	0.00
36	A₂	799	747	0.00
37	A₂	748	699	0.00
38	A₂	263	245	0.00
39	A₂	163	153	0.00
40	A₂	102	95	0.00
41	A₂	57	53	0.00
42	B₁	3221	3010	86.97
43	B₁	3183	2974	157.09
44	B₁	3171	2963	0.00
45	B₁	3152	2945	0.50
46	B₁	3143	2937	0.06
47	B₁	1563	1460	11.02
48	B₁	1375	1285	0.06
49	B₁	1370	1280	0.95
50	B₁	1311	1225	0.05
51	B₁	1250	1168	0.02
52	B₁	1008	942	0.31
53	B₁	860	804	0.59
54	B₁	762	712	1.09
55	B₁	744	695	4.62
56	B₁	262	245	0.00
57	B₁	160	150	0.00
58	B₁	115	108	0.00
59	B₁	41	38	0.00
60	B₂	3223	3012	26.56
61	B₂	3126	2921	41.06
62	B₂	3119	2915	0.10
63	B₂	3105	2902	0.00
64	B₂	3100	2896	0.03
65	B₂	1570	1467	0.83
66	B₂	1559	1456	0.55
67	B₂	1547	1445	0.39
68	B₂	1540	1439	0.05
69	B₂	1467	1371	0.80
70	B₂	1456	1361	0.33
71	B₂	1439	1344	1.13
72	B₂	1364	1275	1.88
73	B₂	1268	1185	2.98
74	B₂	1144	1069	3.61
75	B₂	1118	1045	0.06
76	B₂	1109	1037	0.02
77	B₂	1041	972	0.04
78	B₂	933	872	2.16
79	B₂	467	436	0.10
80	B₂	406	379	0.04
81	B₂	163	152	0.00

Unscaled Zero Point Vibrational Energy (zpe) 62210.5 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 58129.5 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
0.31409	0.01164	0.01144

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	0.358
C2	0.000	1.273	-0.479
C3	0.000	-1.273	-0.479
C4	0.000	2.546	0.359
C5	0.000	-2.546	0.359
C6	0.000	3.820	-0.477
C7	0.000	-3.820	-0.477
C8	0.000	5.085	0.371
C9	0.000	-5.085	0.371
H10	0.875	0.000	1.014
H11	-0.875	0.000	1.014
H12	0.875	1.273	-1.135
H13	-0.875	1.273	-1.135
H14	-0.875	-1.273	-1.135
H15	0.875	-1.273	-1.135
H16	0.875	2.546	1.014
H17	-0.875	2.546	1.014
H18	-0.875	-2.546	1.014
H19	0.875	-2.546	1.014
H20	-0.874	3.818	-1.132
H21	0.874	3.818	-1.132
H22	0.874	-3.818	-1.132
H23	-0.874	-3.818	-1.132
H24	0.000	5.981	-0.247
H25	-0.880	5.120	1.012
H26	0.880	5.120	1.012
H27	0.000	-5.981	-0.247
H28	0.880	-5.120	1.012
H29	-0.880	-5.120	1.012

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	2.5461	2.5461	3.9106	3.9106	5.0847	5.0847	1.0934	1.0934	2.1487	2.1487	2.1487	2.1487	2.7710	2.7710	2.7710	2.7710	4.1907	4.1907	4.1907	4.1907	6.0111	5.2361	5.2361	6.0111	5.2361	5.2361
C2	1.5241		2.5464	1.5239	3.9102	2.5470	5.0934	3.9052	6.4145	2.1488	2.1488	1.0934	1.0934	2.7712	2.7712	2.1488	2.1488	4.1934	4.1934	2.7686	2.7686	5.2066	5.2066	4.7131	4.2188	4.2188	7.2575	6.6237	6.6237
C3	1.5241	2.5464		3.9102	1.5239	5.0934	2.5470	6.4145	3.9052	2.1488	2.1488	2.7712	2.7712	1.0934	1.0934	4.1934	4.1934	2.1488	2.1488	5.2066	5.2066	2.7686	2.7686	7.2575	6.6237	6.6237	4.7131	4.2188	4.2188
C4	2.5461	1.5239	3.9102		5.0922	1.5238	6.4209	2.5386	7.6308	2.7709	2.7709	2.1487	2.1487	4.1932	4.1932	1.0935	1.0935	5.2083	5.2083	2.1456	2.1456	6.5944	6.5944	3.4874	2.7976	2.7976	8.5482	7.7442	7.7442
C5	2.5461	3.9102	1.5239	5.0922		6.4209	1.5238	7.6308	2.5386	2.7709	2.7709	4.1932	4.1932	2.1487	2.1487	5.2083	5.2083	1.0935	1.0935	6.5944	6.5944	2.1456	2.1456	8.5482	7.7442	7.7442	3.4874	2.7976	2.7976
C6	3.9106	2.5470	5.0934	1.5238	6.4209		7.6404	1.5229	8.9452	4.1933	4.1933	2.7723	2.7723	5.2096	5.2096	2.1481	2.1481	6.5970	6.5970	1.0921	1.0921	7.7157	7.7157	2.1727	2.1641	2.1641	9.8035	9.1062	9.1062
C7	3.9106	5.0934	2.5470	6.4209	1.5238	7.6404		8.9452	1.5229	4.1933	4.1933	5.2096	5.2096	2.7723	2.7723	6.5970	6.5970	2.1481	2.1481	7.7157	7.7157	1.0921	1.0921	9.8035	9.1062	9.1062	2.1727	2.1641	2.1641
C8	5.0847	3.9052	6.4145	2.5386	7.6308	1.5229	8.9452		10.1693	5.1993	5.1993	4.1908	4.1908	6.5921	6.5921	2.7611	2.7611	7.7077	7.7077	2.1516	2.1516	9.0708	9.0708	1.0884	1.0891	1.0891	11.0825	10.2627	10.2627
C9	5.0847	6.4145	3.9052	7.6308	2.5386	8.9452	1.5229	10.1693		5.1993	5.1993	6.5921	6.5921	4.1908	4.1908	7.7077	7.7077	2.7611	2.7611	9.0708	9.0708	2.1516	2.1516	11.0825	10.2627	10.2627	1.0884	1.0891	1.0891
H10	1.0934	2.1488	2.1488	2.7709	2.7709	4.1933	4.1933	5.1993	5.1993		1.7501	2.4979	3.0500	3.0500	2.4979	2.5461	3.0895	3.0895	2.5461	4.7161	4.3798	4.3798	4.7161	6.1744	5.4124	5.1201	6.1744	5.1201	5.4124
H11	1.0934	2.1488	2.1488	2.7709	2.7709	4.1933	4.1933	5.1993	5.1993	1.7501		3.0500	2.4979	2.4979	3.0500	3.0895	2.5461	2.5461	3.0895	4.3798	4.7161	4.7161	4.3798	6.1744	5.1201	5.4124	6.1744	5.4124	5.1201
H12	2.1487	1.0934	2.7712	2.1487	4.1932	2.7723	5.2096	4.1908	6.5921	2.4979	3.0500		1.7502	3.0897	2.5462	2.4981	3.0501	4.7190	4.3825	3.0879	2.5447	5.0909	5.3831	4.8698	4.7423	4.4058	7.3601	6.7443	6.9688
H13	2.1487	1.0934	2.7712	2.1487	4.1932	2.7723	5.2096	4.1908	6.5921	3.0500	2.4979	1.7502		2.5462	3.0897	3.0501	2.4981	4.3825	4.7190	2.5447	3.0879	5.3831	5.0909	4.8698	4.4058	4.7423	7.3601	6.9688	6.7443
H14	2.1487	2.7712	1.0934	4.1932	2.1487	5.2096	2.7723	6.5921	4.1908	3.0500	2.4979	3.0897	2.5462		1.7502	4.7190	4.3825	2.4981	3.0501	5.0909	5.3831	3.0879	2.5447	7.3601	6.7443	6.9688	4.8698	4.7423	4.4058
H15	2.1487	2.7712	1.0934	4.1932	2.1487	5.2096	2.7723	6.5921	4.1908	2.4979	3.0500	2.5462	3.0897	1.7502		4.3825	4.7190	3.0501	2.4981	5.3831	5.0909	2.5447	3.0879	7.3601	6.9688	6.7443	4.8698	4.4058	4.7423
H16	2.7710	2.1488	4.1934	1.0935	5.2083	2.1481	6.5970	2.7611	7.7077	2.5461	3.0895	2.4981	3.0501	4.7190	4.3825		1.7498	5.3845	5.0922	3.0470	2.4951	6.7163	6.9403	3.7619	3.1151	2.5740	8.6638	7.6662	7.8644
H17	2.7710	2.1488	4.1934	1.0935	5.2083	2.1481	6.5970	2.7611	7.7077	3.0895	2.5461	3.0501	2.4981	4.3825	4.7190	1.7498		5.0922	5.3845	2.4951	3.0470	6.9403	6.7163	3.7619	2.5740	3.1151	8.6638	7.8644	7.6662
H18	2.7710	4.1934	2.1488	5.2083	1.0935	6.5970	2.1481	7.7077	2.7611	3.0895	2.5461	4.7190	4.3825	2.4981	3.0501	5.3845	5.0922		1.7498	6.7163	6.9403	3.0470	2.4951	8.6638	7.6662	7.8644	3.7619	3.1151	2.5740
H19	2.7710	4.1934	2.1488	5.2083	1.0935	6.5970	2.1481	7.7077	2.7611	2.5461	3.0895	4.3825	4.7190	3.0501	2.4981	5.0922	5.3845	1.7498		6.9403	6.7163	2.4951	3.0470	8.6638	7.8644	7.6662	3.7619	2.5740	3.1151
H20	4.1907	2.7686	5.2066	2.1456	6.5944	1.0921	7.7157	2.1516	9.0708	4.7161	4.3798	3.0879	2.5447	5.0909	5.3831	3.0470	2.4951	6.7163	6.9403		1.7481	7.8332	7.6357	2.4951	2.5091	3.0612	9.8771	9.3575	9.1917
H21	4.1907	2.7686	5.2066	2.1456	6.5944	1.0921	7.7157	2.1516	9.0708	4.3798	4.7161	2.5447	3.0879	5.3831	5.0909	2.4951	3.0470	6.9403	6.7163	1.7481		7.6357	7.8332	2.4951	3.0612	2.5091	9.8771	9.1917	9.3575
H22	4.1907	5.2066	2.7686	6.5944	2.1456	7.7157	1.0921	9.0708	2.1516	4.3798	4.7161	5.0909	5.3831	3.0879	2.5447	6.7163	6.9403	3.0470	2.4951	7.8332	7.6357		1.7481	9.8771	9.3575	9.1917	2.4951	2.5091	3.0612
H23	4.1907	5.2066	2.7686	6.5944	2.1456	7.7157	1.0921	9.0708	2.1516	4.7161	4.3798	5.3831	5.0909	2.5447	3.0879	6.9403	6.7163	2.4951	3.0470	7.6357	7.8332	1.7481		9.8771	9.1917	9.3575	2.4951	3.0612	2.5091
H24	6.0111	4.7131	7.2575	3.4874	8.5482	2.1727	9.8035	1.0884	11.0825	6.1744	6.1744	4.8698	4.8698	7.3601	7.3601	3.7619	3.7619	8.6638	8.6638	2.4951	2.4951	9.8771	9.8771		1.7606	1.7606	11.9612	11.2065	11.2065
H25	5.2361	4.2188	6.6237	2.7976	7.7442	2.1641	9.1062	1.0891	10.2627	5.4124	5.1201	4.7423	4.4058	6.7443	6.9688	3.1151	2.5740	7.6662	7.8644	2.5091	3.0612	9.3575	9.1917	1.7606		1.7592	11.2065	10.3902	10.2402
H26	5.2361	4.2188	6.6237	2.7976	7.7442	2.1641	9.1062	1.0891	10.2627	5.1201	5.4124	4.4058	4.7423	6.9688	6.7443	2.5740	3.1151	7.8644	7.6662	3.0612	2.5091	9.1917	9.3575	1.7606	1.7592		11.2065	10.2402	10.3902
H27	6.0111	7.2575	4.7131	8.5482	3.4874	9.8035	2.1727	11.0825	1.0884	6.1744	6.1744	7.3601	7.3601	4.8698	4.8698	8.6638	8.6638	3.7619	3.7619	9.8771	9.8771	2.4951	2.4951	11.9612	11.2065	11.2065		1.7606	1.7606
H28	5.2361	6.6237	4.2188	7.7442	2.7976	9.1062	2.1641	10.2627	1.0891	5.1201	5.4124	6.7443	6.9688	4.7423	4.4058	7.6662	7.8644	3.1151	2.5740	9.3575	9.1917	2.5091	3.0612	11.2065	10.3902	10.2402	1.7606		1.7592
H29	5.2361	6.6237	4.2188	7.7442	2.7976	9.1062	2.1641	10.2627	1.0891	5.4124	5.1201	6.9688	6.7443	4.4058	4.7423	7.8644	7.6662	2.5740	3.1151	9.1917	9.3575	3.0612	2.5091	11.2065	10.2402	10.3902	1.7606	1.7592

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.298	C1	C2	H12	109.240
C1	C2	H13	109.240	C1	C3	C5	113.298
C1	C3	H14	109.240	C1	C3	H15	109.240
C2	C1	C3	113.307	C2	C1	H10	109.245
C2	C1	H11	109.245	C2	C4	C6	113.374
C2	C4	H16	109.258	C2	C4	H17	109.258
C3	C1	H10	109.245	C3	C1	H11	109.245
C3	C5	C7	113.374	C3	C5	H18	109.258
C3	C5	H19	109.258	C4	C2	H12	109.254
C4	C2	H13	109.254	C4	C6	C8	112.859
C4	C6	H20	109.093	C4	C6	H21	109.093
C5	C3	H14	109.254	C5	C3	H15	109.254
C5	C7	C9	112.859	C5	C7	H22	109.093
C5	C7	H23	109.093	C6	C4	H16	109.212
C6	C4	H17	109.212	C6	C8	H24	111.533
C6	C8	H25	110.801	C6	C8	H26	110.801
C7	C5	H14	96.547	C7	C5	H15	96.547
C7	C9	H27	111.533	C7	C9	H28	110.801
C7	C9	H29	110.801	C8	C6	H20	109.628
C8	C6	H21	109.628	C9	C7	H22	109.628
C9	C7	H23	109.628	H10	C1	H11	106.316
H12	C2	H13	106.319	H14	C3	H15	106.319
H16	C4	H17	106.282	H18	C5	H19	106.282
H20	C6	H21	106.326	H22	C7	H23	106.326
H24	C8	H25	107.908	H24	C8	H26	107.908
H25	C8	H26	107.739	H27	C9	H28	107.908
H27	C9	H29	107.908	H28	C9	H29	107.739

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)