CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G**

	hartrees
Energy at 0K	-353.936500
Energy at 298.15K	-353.958042
HF Energy	-352.558522
Nuclear repulsion energy	444.891906

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 MP2/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3159	3002	40.27
2	A₁	3068	2916	57.18
3	A₁	3067	2914	100.59
4	A₁	3058	2906	52.20
5	A₁	3048	2896	2.95
6	A₁	3047	2895	0.18
7	A₁	1529	1453	12.39
8	A₁	1523	1447	0.50
9	A₁	1511	1436	0.02
10	A₁	1504	1429	0.01
11	A₁	1500	1425	0.00
12	A₁	1427	1356	3.91
13	A₁	1420	1349	0.08
14	A₁	1372	1303	0.05
15	A₁	1281	1217	0.00
16	A₁	1175	1116	0.46
17	A₁	1107	1051	0.60
18	A₁	1068	1015	0.37
19	A₁	1043	991	0.13
20	A₁	916	870	0.80
21	A₁	497	472	0.01
22	A₁	290	276	0.00
23	A₁	243	231	0.00
24	A₁	61	58	0.00
25	A₂	3157	3000	0.00
26	A₂	3121	2966	0.00
27	A₂	3104	2949	0.00
28	A₂	3087	2934	0.00
29	A₂	1521	1445	0.00
30	A₂	1350	1282	0.00
31	A₂	1332	1266	0.00
32	A₂	1318	1252	0.00
33	A₂	1244	1182	0.00
34	A₂	1045	993	0.00
35	A₂	915	870	0.00
36	A₂	788	748	0.00
37	A₂	738	701	0.00
38	A₂	250	238	0.00
39	A₂	148	140	0.00
40	A₂	97	92	0.00
41	A₂	47	45	0.00
42	B₁	3157	3000	103.26
43	B₁	3126	2971	145.98
44	B₁	3114	2959	0.03
45	B₁	3094	2940	0.53
46	B₁	3084	2931	0.09
47	B₁	1521	1445	14.42
48	B₁	1344	1278	0.06
49	B₁	1341	1274	1.16
50	B₁	1282	1218	0.06
51	B₁	1219	1159	0.01
52	B₁	986	937	0.28
53	B₁	845	803	0.52
54	B₁	753	715	1.10
55	B₁	730	694	3.81
56	B₁	249	237	0.00
57	B₁	150	143	0.00
58	B₁	100	95	0.00
59	B₁	40	38	0.00
60	B₂	3159	3002	28.94
61	B₂	3068	2915	43.36
62	B₂	3066	2913	1.51
63	B₂	3052	2900	0.00
64	B₂	3046	2894	0.02
65	B₂	1528	1452	1.34
66	B₂	1517	1441	0.69
67	B₂	1506	1431	0.27
68	B₂	1500	1425	0.01
69	B₂	1427	1356	2.14
70	B₂	1421	1350	0.47
71	B₂	1403	1334	0.63
72	B₂	1328	1262	1.12
73	B₂	1235	1173	1.34
74	B₂	1123	1067	3.32
75	B₂	1105	1050	0.10
76	B₂	1094	1040	0.01
77	B₂	1027	976	0.09
78	B₂	917	872	2.14
79	B₂	458	435	0.10
80	B₂	397	378	0.04
81	B₂	158	150	0.00

Unscaled Zero Point Vibrational Energy (zpe) 60921.3 cm^-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 57887.4 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 MP2/6-311G**

A	B	C
0.31096	0.01157	0.01137

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

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

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.359
C2	0.000	1.277	-0.483
C3	0.000	-1.277	-0.483
C4	0.000	2.553	0.359
C5	0.000	-2.553	0.359
C6	0.000	3.831	-0.480
C7	0.000	-3.831	-0.480
C8	0.000	5.099	0.376
C9	0.000	-5.099	0.376
H10	0.881	0.000	1.015
H11	-0.881	0.000	1.015
H12	0.881	1.277	-1.139
H13	-0.881	1.277	-1.139
H14	-0.881	-1.277	-1.139
H15	0.881	-1.277	-1.139
H16	0.881	2.552	1.016
H17	-0.881	2.552	1.016
H18	-0.881	-2.552	1.016
H19	0.881	-2.552	1.016
H20	-0.880	3.828	-1.135
H21	0.880	3.828	-1.135
H22	0.880	-3.828	-1.135
H23	-0.880	-3.828	-1.135
H24	0.000	6.001	-0.243
H25	-0.885	5.130	1.019
H26	0.885	5.130	1.019
H27	0.000	-6.001	-0.243
H28	0.885	-5.130	1.019
H29	-0.885	-5.130	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		1.5291	1.5291	2.5531	2.5531	3.9221	3.9221	5.0989	5.0989	1.0987	1.0987	2.1563	2.1563	2.1563	2.1563	2.7789	2.7789	2.7789	2.7789	4.2025	4.2025	4.2025	4.2025	6.0312	5.2475	5.2475	6.0312	5.2475	5.2475
C2	1.5291		2.5536	1.5289	3.9213	2.5547	5.1083	3.9172	6.4332	2.1564	2.1564	1.0987	1.0987	2.7798	2.7798	2.1561	2.1561	4.2053	4.2053	2.7766	2.7766	5.2211	5.2211	4.7303	4.2293	4.2293	7.2818	6.6397	6.6397
C3	1.5291	2.5536		3.9213	1.5289	5.1083	2.5547	6.4332	3.9172	2.1564	2.1564	2.7798	2.7798	1.0987	1.0987	4.2053	4.2053	2.1561	2.1561	5.2211	5.2211	2.7766	2.7766	7.2818	6.6397	6.6397	4.7303	4.2293	4.2293
C4	2.5531	1.5289	3.9213		5.1062	1.5290	6.4394	2.5458	7.6520	2.7794	2.7794	2.1564	2.1564	4.2057	4.2057	1.0987	1.0987	5.2224	5.2224	2.1525	2.1525	6.6127	6.6127	3.5001	2.8035	2.8035	8.5753	7.7620	7.7620
C5	2.5531	3.9213	1.5289	5.1062		6.4394	1.5290	7.6520	2.5458	2.7794	2.7794	4.2057	4.2057	2.1564	2.1564	5.2224	5.2224	1.0987	1.0987	6.6127	6.6127	2.1525	2.1525	8.5753	7.7620	7.7620	3.5001	2.8035	2.8035
C6	3.9221	2.5547	5.1083	1.5290	6.4394		7.6629	1.5290	8.9712	4.2061	4.2061	2.7817	2.7817	5.2253	5.2253	2.1561	2.1561	6.6156	6.6156	1.0973	1.0973	7.7378	7.7378	2.1824	2.1719	2.1719	9.8353	9.1289	9.1289
C7	3.9221	5.1083	2.5547	6.4394	1.5290	7.6629		8.9712	1.5290	4.2061	4.2061	5.2253	5.2253	2.7817	2.7817	6.6156	6.6156	2.1561	2.1561	7.7378	7.7378	1.0973	1.0973	9.8353	9.1289	9.1289	2.1824	2.1719	2.1719
C8	5.0989	3.9172	6.4332	2.5458	7.6520	1.5290	8.9712		10.1977	5.2138	5.2138	4.2047	4.2047	6.6119	6.6119	2.7695	2.7695	7.7283	7.7283	2.1615	2.1615	9.0966	9.0966	1.0941	1.0948	1.0948	11.1171	10.2872	10.2872
C9	5.0989	6.4332	3.9172	7.6520	2.5458	8.9712	1.5290	10.1977		5.2138	5.2138	6.6119	6.6119	4.2047	4.2047	7.7283	7.7283	2.7695	2.7695	9.0966	9.0966	2.1615	2.1615	11.1171	10.2872	10.2872	1.0941	1.0948	1.0948
H10	1.0987	2.1564	2.1564	2.7794	2.7794	4.2061	4.2061	5.2138	5.2138		1.7619	2.5042	3.0619	3.0619	2.5042	2.5524	3.1013	3.1013	2.5524	4.7307	4.3908	4.3908	4.7307	6.1945	5.4254	5.1299	6.1945	5.1299	5.4254
H11	1.0987	2.1564	2.1564	2.7794	2.7794	4.2061	4.2061	5.2138	5.2138	1.7619		3.0619	2.5042	2.5042	3.0619	3.1013	2.5524	2.5524	3.1013	4.3908	4.7307	4.7307	4.3908	6.1945	5.1299	5.4254	6.1945	5.4254	5.1299
H12	2.1563	1.0987	2.7798	2.1564	4.2057	2.7817	5.2253	4.2047	6.6119	2.5042	3.0619		1.7620	3.1023	2.5533	2.5044	3.0619	4.7339	4.3939	3.1001	2.5515	5.1048	5.3999	4.8886	4.7567	4.4168	7.3854	6.7605	6.9873
H13	2.1563	1.0987	2.7798	2.1564	4.2057	2.7817	5.2253	4.2047	6.6119	3.0619	2.5042	1.7620		2.5533	3.1023	3.0619	2.5044	4.3939	4.7339	2.5515	3.1001	5.3999	5.1048	4.8886	4.4168	4.7567	7.3854	6.9873	6.7605
H14	2.1563	2.7798	1.0987	4.2057	2.1564	5.2253	2.7817	6.6119	4.2047	3.0619	2.5042	3.1023	2.5533		1.7620	4.7339	4.3939	2.5044	3.0619	5.1048	5.3999	3.1001	2.5515	7.3854	6.7605	6.9873	4.8886	4.7567	4.4168
H15	2.1563	2.7798	1.0987	4.2057	2.1564	5.2253	2.7817	6.6119	4.2047	2.5042	3.0619	2.5533	3.1023	1.7620		4.3939	4.7339	3.0619	2.5044	5.3999	5.1048	2.5515	3.1001	7.3854	6.9873	6.7605	4.8886	4.4168	4.7567
H16	2.7789	2.1561	4.2053	1.0987	5.2224	2.1561	6.6156	2.7695	7.7283	2.5524	3.1013	2.5044	3.0619	4.7339	4.3939		1.7614	5.4001	5.1048	3.0587	2.5011	6.7334	6.9598	3.7755	3.1243	2.5776	8.6904	7.6823	7.8826
H17	2.7789	2.1561	4.2053	1.0987	5.2224	2.1561	6.6156	2.7695	7.7283	3.1013	2.5524	3.0619	2.5044	4.3939	4.7339	1.7614		5.1048	5.4001	2.5011	3.0587	6.9598	6.7334	3.7755	2.5776	3.1243	8.6904	7.8826	7.6823
H18	2.7789	4.2053	2.1561	5.2224	1.0987	6.6156	2.1561	7.7283	2.7695	3.1013	2.5524	4.7339	4.3939	2.5044	3.0619	5.4001	5.1048		1.7614	6.7334	6.9598	3.0587	2.5011	8.6904	7.6823	7.8826	3.7755	3.1243	2.5776
H19	2.7789	4.2053	2.1561	5.2224	1.0987	6.6156	2.1561	7.7283	2.7695	2.5524	3.1013	4.3939	4.7339	3.0619	2.5044	5.1048	5.4001	1.7614		6.9598	6.7334	2.5011	3.0587	8.6904	7.8826	7.6823	3.7755	2.5776	3.1243
H20	4.2025	2.7766	5.2211	2.1525	6.6127	1.0973	7.7378	2.1615	9.0966	4.7307	4.3908	3.1001	2.5515	5.1048	5.3999	3.0587	2.5011	6.7334	6.9598		1.7598	7.8559	7.6562	2.5083	2.5176	3.0746	9.9087	9.3811	9.2136
H21	4.2025	2.7766	5.2211	2.1525	6.6127	1.0973	7.7378	2.1615	9.0966	4.3908	4.7307	2.5515	3.1001	5.3999	5.1048	2.5011	3.0587	6.9598	6.7334	1.7598		7.6562	7.8559	2.5083	3.0746	2.5176	9.9087	9.2136	9.3811
H22	4.2025	5.2211	2.7766	6.6127	2.1525	7.7378	1.0973	9.0966	2.1615	4.3908	4.7307	5.1048	5.3999	3.1001	2.5515	6.7334	6.9598	3.0587	2.5011	7.8559	7.6562		1.7598	9.9087	9.3811	9.2136	2.5083	2.5176	3.0746
H23	4.2025	5.2211	2.7766	6.6127	2.1525	7.7378	1.0973	9.0966	2.1615	4.7307	4.3908	5.3999	5.1048	2.5515	3.1001	6.9598	6.7334	2.5011	3.0587	7.6562	7.8559	1.7598		9.9087	9.2136	9.3811	2.5083	3.0746	2.5176
H24	6.0312	4.7303	7.2818	3.5001	8.5753	2.1824	9.8353	1.0941	11.1171	6.1945	6.1945	4.8886	4.8886	7.3854	7.3854	3.7755	3.7755	8.6904	8.6904	2.5083	2.5083	9.9087	9.9087		1.7710	1.7710	12.0021	11.2373	11.2373
H25	5.2475	4.2293	6.6397	2.8035	7.7620	2.1719	9.1289	1.0948	10.2872	5.4254	5.1299	4.7567	4.4168	6.7605	6.9873	3.1243	2.5776	7.6823	7.8826	2.5176	3.0746	9.3811	9.2136	1.7710		1.7698	11.2373	10.4114	10.2599
H26	5.2475	4.2293	6.6397	2.8035	7.7620	2.1719	9.1289	1.0948	10.2872	5.1299	5.4254	4.4168	4.7567	6.9873	6.7605	2.5776	3.1243	7.8826	7.6823	3.0746	2.5176	9.2136	9.3811	1.7710	1.7698		11.2373	10.2599	10.4114
H27	6.0312	7.2818	4.7303	8.5753	3.5001	9.8353	2.1824	11.1171	1.0941	6.1945	6.1945	7.3854	7.3854	4.8886	4.8886	8.6904	8.6904	3.7755	3.7755	9.9087	9.9087	2.5083	2.5083	12.0021	11.2373	11.2373		1.7710	1.7710
H28	5.2475	6.6397	4.2293	7.7620	2.8035	9.1289	2.1719	10.2872	1.0948	5.1299	5.4254	6.7605	6.9873	4.7567	4.4168	7.6823	7.8826	3.1243	2.5776	9.3811	9.2136	2.5176	3.0746	11.2373	10.4114	10.2599	1.7710		1.7698
H29	5.2475	6.6397	4.2293	7.7620	2.8035	9.1289	2.1719	10.2872	1.0948	5.4254	5.1299	6.9873	6.7605	4.4168	4.7567	7.8826	7.6823	2.5776	3.1243	9.2136	9.3811	3.0746	2.5176	11.2373	10.2599	10.4114	1.7710	1.7698

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.210	C1	C2	H12	109.187
C1	C2	H13	109.187	C1	C3	C5	113.210
C1	C3	H14	109.187	C1	C3	H15	109.187
C2	C1	C3	113.230	C2	C1	H10	109.197
C2	C1	H11	109.197	C2	C4	C6	113.324
C2	C4	H16	109.186	C2	C4	H17	109.186
C3	C1	H10	109.197	C3	C1	H11	109.197
C3	C5	C7	113.324	C3	C5	H18	109.186
C3	C5	H19	109.186	C4	C2	H12	109.211
C4	C2	H13	109.211	C4	C6	C8	112.712
C4	C6	H20	108.979	C4	C6	H21	108.979
C5	C3	H14	109.211	C5	C3	H15	109.211
C5	C7	C9	112.712	C5	C7	H22	108.979
C5	C7	H23	108.979	C6	C4	H16	109.181
C6	C4	H17	109.181	C6	C8	H24	111.533
C6	C8	H25	110.646	C6	C8	H26	110.646
C7	C5	H14	96.533	C7	C5	H15	96.533
C7	C9	H27	111.533	C7	C9	H28	110.646
C7	C9	H29	110.646	C8	C6	H20	109.680
C8	C6	H21	109.680	C9	C7	H22	109.680
C9	C7	H23	109.680	H10	C1	H11	106.610
H12	C2	H13	106.622	H14	C3	H15	106.622
H16	C4	H17	106.560	H18	C5	H19	106.560
H20	C6	H21	106.623	H22	C7	H23	106.623
H24	C8	H25	108.016	H24	C8	H26	108.016
H25	C8	H26	107.849	H27	C9	H28	108.016
H27	C9	H29	108.016	H28	C9	H29	107.849

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₂₀ (Nonane)

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

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: MP2/6-311G**

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)