CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G**

	hartrees
Energy at 0K	-354.106970
Energy at 298.15K	-354.128535
HF Energy	-352.558624
Nuclear repulsion energy	445.383345

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3166	3003	39.54
2	A₁	3075	2917	59.45
3	A₁	3073	2915	96.23
4	A₁	3064	2907	53.10
5	A₁	3054	2897	2.95
6	A₁	3053	2896	0.15
7	A₁	1529	1450	12.96
8	A₁	1522	1444	0.57
9	A₁	1511	1433	0.02
10	A₁	1503	1426	0.01
11	A₁	1500	1423	0.00
12	A₁	1428	1355	4.14
13	A₁	1422	1349	0.00
14	A₁	1373	1302	0.03
15	A₁	1282	1216	0.00
16	A₁	1177	1117	0.46
17	A₁	1111	1054	0.62
18	A₁	1072	1017	0.38
19	A₁	1046	992	0.13
20	A₁	918	871	0.84
21	A₁	499	473	0.01
22	A₁	291	276	0.00
23	A₁	244	232	0.00
24	A₁	61	58	0.00
25	A₂	3163	3001	0.00
26	A₂	3128	2967	0.00
27	A₂	3110	2950	0.00
28	A₂	3094	2935	0.00
29	A₂	1520	1442	0.00
30	A₂	1350	1281	0.00
31	A₂	1333	1264	0.00
32	A₂	1319	1251	0.00
33	A₂	1244	1180	0.00
34	A₂	1047	993	0.00
35	A₂	916	869	0.00
36	A₂	788	748	0.00
37	A₂	739	701	0.00
38	A₂	251	238	0.00
39	A₂	148	141	0.00
40	A₂	98	93	0.00
41	A₂	48	45	0.00
42	B₁	3163	3001	101.20
43	B₁	3133	2972	145.02
44	B₁	3120	2960	0.01
45	B₁	3100	2941	0.54
46	B₁	3091	2932	0.09
47	B₁	1520	1442	14.73
48	B₁	1345	1276	0.08
49	B₁	1342	1273	1.14
50	B₁	1282	1216	0.05
51	B₁	1219	1156	0.02
52	B₁	987	936	0.29
53	B₁	846	802	0.54
54	B₁	754	715	1.16
55	B₁	732	694	3.94
56	B₁	250	237	0.00
57	B₁	151	143	0.00
58	B₁	100	95	0.00
59	B₁	40	38	0.00
60	B₂	3166	3003	28.57
61	B₂	3075	2917	42.59
62	B₂	3072	2914	1.77
63	B₂	3058	2901	0.00
64	B₂	3052	2895	0.02
65	B₂	1528	1449	1.39
66	B₂	1516	1438	0.71
67	B₂	1505	1428	0.28
68	B₂	1500	1423	0.01
69	B₂	1428	1355	2.40
70	B₂	1424	1351	0.52
71	B₂	1405	1333	0.50
72	B₂	1330	1261	1.01
73	B₂	1236	1173	1.08
74	B₂	1125	1067	3.50
75	B₂	1109	1052	0.14
76	B₂	1098	1042	0.03
77	B₂	1031	978	0.08
78	B₂	919	872	2.22
79	B₂	460	436	0.10
80	B₂	399	378	0.03
81	B₂	159	151	0.00

Unscaled Zero Point Vibrational Energy (zpe) 61017.6 cm^-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 57881.3 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/6-311G**

A	B	C
0.31159	0.01160	0.01140

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

Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.358
C2	0.000	1.275	-0.482
C3	0.000	-1.275	-0.482
C4	0.000	2.550	0.358
C5	0.000	-2.550	0.358
C6	0.000	3.827	-0.479
C7	0.000	-3.827	-0.479
C8	0.000	5.093	0.375
C9	0.000	-5.093	0.375
H10	0.880	0.000	1.014
H11	-0.880	0.000	1.014
H12	0.880	1.275	-1.138
H13	-0.880	1.275	-1.138
H14	-0.880	-1.275	-1.138
H15	0.880	-1.275	-1.138
H16	0.880	2.549	1.015
H17	-0.880	2.549	1.015
H18	-0.880	-2.549	1.015
H19	0.880	-2.549	1.015
H20	-0.879	3.823	-1.135
H21	0.879	3.823	-1.135
H22	0.879	-3.823	-1.135
H23	-0.879	-3.823	-1.135
H24	0.000	5.995	-0.243
H25	-0.884	5.124	1.019
H26	0.884	5.124	1.019
H27	0.000	-5.995	-0.243
H28	0.884	-5.124	1.019
H29	-0.884	-5.124	1.019

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		1.5270	1.5270	2.5499	2.5499	3.9172	3.9172	5.0925	5.0925	1.0982	1.0982	2.1540	2.1540	2.1540	2.1540	2.7758	2.7758	2.7758	2.7758	4.1975	4.1975	4.1975	4.1975	6.0246	5.2414	5.2414	6.0246	5.2414	5.2414
C2	1.5270		2.5504	1.5268	3.9164	2.5516	5.1020	3.9123	6.4252	2.1542	2.1542	1.0982	1.0982	2.7767	2.7767	2.1539	2.1539	4.2003	4.2003	2.7735	2.7735	5.2149	5.2149	4.7254	4.2246	4.2246	7.2737	6.6320	6.6320
C3	1.5270	2.5504		3.9164	1.5268	5.1020	2.5516	6.4252	3.9123	2.1542	2.1542	2.7767	2.7767	1.0982	1.0982	4.2003	4.2003	2.1539	2.1539	5.2149	5.2149	2.7735	2.7735	7.2737	6.6320	6.6320	4.7254	4.2246	4.2246
C4	2.5499	1.5268	3.9164		5.0999	1.5269	6.4314	2.5426	7.6425	2.7763	2.7763	2.1541	2.1541	4.2007	4.2007	1.0983	1.0983	5.2160	5.2160	2.1502	2.1502	6.6047	6.6047	3.4967	2.8006	2.8006	8.5657	7.7527	7.7527
C5	2.5499	3.9164	1.5268	5.0999		6.4314	1.5269	7.6425	2.5426	2.7763	2.7763	4.2007	4.2007	2.1541	2.1541	5.2160	5.2160	1.0983	1.0983	6.6047	6.6047	2.1502	2.1502	8.5657	7.7527	7.7527	3.4967	2.8006	2.8006
C6	3.9172	2.5516	5.1020	1.5269	6.4314		7.6536	1.5270	8.9601	4.2011	4.2011	2.7787	2.7787	5.2191	5.2191	2.1539	2.1539	6.6076	6.6076	1.0968	1.0968	7.7284	7.7284	2.1806	2.1699	2.1699	9.8242	9.1181	9.1181
C7	3.9172	5.1020	2.5516	6.4314	1.5269	7.6536		8.9601	1.5270	4.2011	4.2011	5.2191	5.2191	2.7787	2.7787	6.6076	6.6076	2.1539	2.1539	7.7284	7.7284	1.0968	1.0968	9.8242	9.1181	9.1181	2.1806	2.1699	2.1699
C8	5.0925	3.9123	6.4252	2.5426	7.6425	1.5270	8.9601		10.1850	5.2074	5.2074	4.1998	4.1998	6.6039	6.6039	2.7664	2.7664	7.7188	7.7188	2.1594	2.1594	9.0855	9.0855	1.0936	1.0944	1.0944	11.1043	10.2747	10.2747
C9	5.0925	6.4252	3.9123	7.6425	2.5426	8.9601	1.5270	10.1850		5.2074	5.2074	6.6039	6.6039	4.1998	4.1998	7.7188	7.7188	2.7664	2.7664	9.0855	9.0855	2.1594	2.1594	11.1043	10.2747	10.2747	1.0936	1.0944	1.0944
H10	1.0982	2.1542	2.1542	2.7763	2.7763	4.2011	4.2011	5.2074	5.2074		1.7608	2.5020	3.0595	3.0595	2.5020	2.5492	3.0980	3.0980	2.5492	4.7258	4.3859	4.3859	4.7258	6.1880	5.4192	5.1238	6.1880	5.1238	5.4192
H11	1.0982	2.1542	2.1542	2.7763	2.7763	4.2011	4.2011	5.2074	5.2074	1.7608		3.0595	2.5020	2.5020	3.0595	3.0980	2.5492	2.5492	3.0980	4.3859	4.7258	4.7258	4.3859	6.1880	5.1238	5.4192	6.1880	5.4192	5.1238
H12	2.1540	1.0982	2.7767	2.1541	4.2007	2.7787	5.2191	4.1998	6.6039	2.5020	3.0595		1.7609	3.0991	2.5502	2.5021	3.0595	4.7289	4.3889	3.0970	2.5484	5.0985	5.3937	4.8837	4.7520	4.4121	7.3773	6.7528	6.9796
H13	2.1540	1.0982	2.7767	2.1541	4.2007	2.7787	5.2191	4.1998	6.6039	3.0595	2.5020	1.7609		2.5502	3.0991	3.0595	2.5021	4.3889	4.7289	2.5484	3.0970	5.3937	5.0985	4.8837	4.4121	4.7520	7.3773	6.9796	6.7528
H14	2.1540	2.7767	1.0982	4.2007	2.1541	5.2191	2.7787	6.6039	4.1998	3.0595	2.5020	3.0991	2.5502		1.7609	4.7289	4.3889	2.5021	3.0595	5.0985	5.3937	3.0970	2.5484	7.3773	6.7528	6.9796	4.8837	4.7520	4.4121
H15	2.1540	2.7767	1.0982	4.2007	2.1541	5.2191	2.7787	6.6039	4.1998	2.5020	3.0595	2.5502	3.0991	1.7609		4.3889	4.7289	3.0595	2.5021	5.3937	5.0985	2.5484	3.0970	7.3773	6.9796	6.7528	4.8837	4.4121	4.7520
H16	2.7758	2.1539	4.2003	1.0983	5.2160	2.1539	6.6076	2.7664	7.7188	2.5492	3.0980	2.5021	3.0595	4.7289	4.3889		1.7603	5.3937	5.0984	3.0562	2.4989	6.7254	6.9518	3.7721	3.1213	2.5746	8.6807	7.6730	7.8733
H17	2.7758	2.1539	4.2003	1.0983	5.2160	2.1539	6.6076	2.7664	7.7188	3.0980	2.5492	3.0595	2.5021	4.3889	4.7289	1.7603		5.0984	5.3937	2.4989	3.0562	6.9518	6.7254	3.7721	2.5746	3.1213	8.6807	7.8733	7.6730
H18	2.7758	4.2003	2.1539	5.2160	1.0983	6.6076	2.1539	7.7188	2.7664	3.0980	2.5492	4.7289	4.3889	2.5021	3.0595	5.3937	5.0984		1.7603	6.7254	6.9518	3.0562	2.4989	8.6807	7.6730	7.8733	3.7721	3.1213	2.5746
H19	2.7758	4.2003	2.1539	5.2160	1.0983	6.6076	2.1539	7.7188	2.7664	2.5492	3.0980	4.3889	4.7289	3.0595	2.5021	5.0984	5.3937	1.7603		6.9518	6.7254	2.4989	3.0562	8.6807	7.8733	7.6730	3.7721	2.5746	3.1213
H20	4.1975	2.7735	5.2149	2.1502	6.6047	1.0968	7.7284	2.1594	9.0855	4.7258	4.3859	3.0970	2.5484	5.0985	5.3937	3.0562	2.4989	6.7254	6.9518		1.7587	7.8465	7.6469	2.5064	2.5157	3.0723	9.8976	9.3703	9.2028
H21	4.1975	2.7735	5.2149	2.1502	6.6047	1.0968	7.7284	2.1594	9.0855	4.3859	4.7258	2.5484	3.0970	5.3937	5.0985	2.4989	3.0562	6.9518	6.7254	1.7587		7.6469	7.8465	2.5064	3.0723	2.5157	9.8976	9.2028	9.3703
H22	4.1975	5.2149	2.7735	6.6047	2.1502	7.7284	1.0968	9.0855	2.1594	4.3859	4.7258	5.0985	5.3937	3.0970	2.5484	6.7254	6.9518	3.0562	2.4989	7.8465	7.6469		1.7587	9.8976	9.3703	9.2028	2.5064	2.5157	3.0723
H23	4.1975	5.2149	2.7735	6.6047	2.1502	7.7284	1.0968	9.0855	2.1594	4.7258	4.3859	5.3937	5.0985	2.5484	3.0970	6.9518	6.7254	2.4989	3.0562	7.6469	7.8465	1.7587		9.8976	9.2028	9.3703	2.5064	3.0723	2.5157
H24	6.0246	4.7254	7.2737	3.4967	8.5657	2.1806	9.8242	1.0936	11.1043	6.1880	6.1880	4.8837	4.8837	7.3773	7.3773	3.7721	3.7721	8.6807	8.6807	2.5064	2.5064	9.8976	9.8976		1.7701	1.7701	11.9892	11.2247	11.2247
H25	5.2414	4.2246	6.6320	2.8006	7.7527	2.1699	9.1181	1.0944	10.2747	5.4192	5.1238	4.7520	4.4121	6.7528	6.9796	3.1213	2.5746	7.6730	7.8733	2.5157	3.0723	9.3703	9.2028	1.7701		1.7688	11.2247	10.3992	10.2476
H26	5.2414	4.2246	6.6320	2.8006	7.7527	2.1699	9.1181	1.0944	10.2747	5.1238	5.4192	4.4121	4.7520	6.9796	6.7528	2.5746	3.1213	7.8733	7.6730	3.0723	2.5157	9.2028	9.3703	1.7701	1.7688		11.2247	10.2476	10.3992
H27	6.0246	7.2737	4.7254	8.5657	3.4967	9.8242	2.1806	11.1043	1.0936	6.1880	6.1880	7.3773	7.3773	4.8837	4.8837	8.6807	8.6807	3.7721	3.7721	9.8976	9.8976	2.5064	2.5064	11.9892	11.2247	11.2247		1.7701	1.7701
H28	5.2414	6.6320	4.2246	7.7527	2.8006	9.1181	2.1699	10.2747	1.0944	5.1238	5.4192	6.7528	6.9796	4.7520	4.4121	7.6730	7.8733	3.1213	2.5746	9.3703	9.2028	2.5157	3.0723	11.2247	10.3992	10.2476	1.7701		1.7688
H29	5.2414	6.6320	4.2246	7.7527	2.8006	9.1181	2.1699	10.2747	1.0944	5.4192	5.1238	6.9796	6.7528	4.4121	4.7520	7.8733	7.6730	2.5746	3.1213	9.2028	9.3703	3.0723	2.5157	11.2247	10.2476	10.3992	1.7701	1.7688

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.235	C1	C2	H12	109.186
C1	C2	H13	109.186	C1	C3	C5	113.235
C1	C3	H14	109.186	C1	C3	H15	109.186
C2	C1	C3	113.257	C2	C1	H10	109.196
C2	C1	H11	109.196	C2	C4	C6	113.353
C2	C4	H16	109.184	C2	C4	H17	109.184
C3	C1	H10	109.196	C3	C1	H11	109.196
C3	C5	C7	113.353	C3	C5	H18	109.184
C3	C5	H19	109.184	C4	C2	H12	109.210
C4	C2	H13	109.210	C4	C6	C8	112.734
C4	C6	H20	108.976	C4	C6	H21	108.976
C5	C3	H14	109.210	C5	C3	H15	109.210
C5	C7	C9	112.734	C5	C7	H22	108.976
C5	C7	H23	108.976	C6	C4	H16	109.180
C6	C4	H17	109.180	C6	C8	H24	111.563
C6	C8	H25	110.659	C6	C8	H26	110.659
C7	C5	H14	96.542	C7	C5	H15	96.542
C7	C9	H27	111.563	C7	C9	H28	110.659
C7	C9	H29	110.659	C8	C6	H20	109.685
C8	C6	H21	109.685	C9	C7	H22	109.685
C9	C7	H23	109.685	H10	C1	H11	106.584
H12	C2	H13	106.597	H14	C3	H15	106.597
H16	C4	H17	106.533	H18	C5	H19	106.533
H20	C6	H21	106.594	H22	C7	H23	106.594
H24	C8	H25	107.999	H24	C8	H26	107.999
H25	C8	H26	107.826	H27	C9	H28	107.999
H27	C9	H29	107.999	H28	C9	H29	107.826

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: MP2=FULL/6-311G**

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/6-311G**

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)