CCCBDB calculation results Page

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

Energy calculated at MP2/6-31+G**

	hartrees
Energy at 0K	-353.829537
Energy at 298.15K	-353.851201
HF Energy	-352.504135
Nuclear repulsion energy	445.657231

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 MP2/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3204	3014	42.21
2	A₁	3109	2925	22.68
3	A₁	3104	2920	144.71
4	A₁	3095	2911	67.11
5	A₁	3086	2902	2.57
6	A₁	3084	2901	0.81
7	A₁	1554	1462	12.76
8	A₁	1547	1455	0.04
9	A₁	1536	1445	0.09
10	A₁	1529	1438	0.01
11	A₁	1525	1435	0.01
12	A₁	1454	1367	3.72
13	A₁	1441	1356	0.32
14	A₁	1396	1313	0.10
15	A₁	1306	1229	0.01
16	A₁	1187	1117	0.40
17	A₁	1116	1050	0.65
18	A₁	1076	1012	0.42
19	A₁	1053	990	0.10
20	A₁	924	869	0.66
21	A₁	506	476	0.00
22	A₁	296	279	0.00
23	A₁	247	232	0.00
24	A₁	63	59	0.00
25	A₂	3202	3012	0.00
26	A₂	3162	2974	0.00
27	A₂	3145	2958	0.00
28	A₂	3128	2943	0.00
29	A₂	1543	1451	0.00
30	A₂	1361	1280	0.00
31	A₂	1341	1262	0.00
32	A₂	1329	1250	0.00
33	A₂	1260	1185	0.00
34	A₂	1055	992	0.00
35	A₂	926	871	0.00
36	A₂	797	750	0.00
37	A₂	745	700	0.00
38	A₂	255	240	0.00
39	A₂	154	145	0.00
40	A₂	100	94	0.00
41	A₂	50	47	0.00
42	B₁	3203	3012	98.95
43	B₁	3166	2978	167.81
44	B₁	3154	2967	0.02
45	B₁	3135	2949	0.61
46	B₁	3126	2940	0.08
47	B₁	1543	1451	15.38
48	B₁	1356	1276	0.00
49	B₁	1351	1271	1.50
50	B₁	1296	1219	0.22
51	B₁	1239	1165	0.00
52	B₁	997	938	0.18
53	B₁	856	805	0.38
54	B₁	761	715	0.71
55	B₁	739	695	3.08
56	B₁	254	239	0.00
57	B₁	161	152	0.00
58	B₁	105	99	0.00
59	B₁	40	38	0.00
60	B₂	3204	3014	30.47
61	B₂	3109	2925	52.34
62	B₂	3104	2919	0.00
63	B₂	3089	2906	0.00
64	B₂	3084	2901	0.03
65	B₂	1552	1460	1.39
66	B₂	1541	1449	1.36
67	B₂	1531	1440	0.38
68	B₂	1525	1434	0.00
69	B₂	1454	1368	2.32
70	B₂	1442	1356	0.44
71	B₂	1427	1342	0.75
72	B₂	1353	1273	1.07
73	B₂	1259	1184	1.08
74	B₂	1136	1069	3.61
75	B₂	1114	1048	0.06
76	B₂	1103	1038	0.00
77	B₂	1034	973	0.12
78	B₂	926	871	2.01
79	B₂	465	438	0.09
80	B₂	404	380	0.06
81	B₂	163	153	0.00

Unscaled Zero Point Vibrational Energy (zpe) 61745.6 cm^-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 58078.0 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 MP2/6-31+G**

A	B	C
0.31303	0.01160	0.01140

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

Geometric Data calculated at MP2/6-31+G**

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	-0.480
C3	0.000	-1.275	-0.480
C4	0.000	2.551	0.358
C5	0.000	-2.551	0.358
C6	0.000	3.827	-0.478
C7	0.000	-3.827	-0.478
C8	0.000	5.093	0.373
C9	0.000	-5.093	0.373
H10	0.878	0.000	1.014
H11	-0.878	0.000	1.014
H12	0.878	1.275	-1.136
H13	-0.878	1.275	-1.136
H14	-0.878	-1.275	-1.136
H15	0.878	-1.275	-1.136
H16	0.878	2.551	1.014
H17	-0.878	2.551	1.014
H18	-0.878	-2.551	1.014
H19	0.878	-2.551	1.014
H20	-0.877	3.825	-1.133
H21	0.877	3.825	-1.133
H22	0.877	-3.825	-1.133
H23	-0.877	-3.825	-1.133
H24	0.000	5.991	-0.246
H25	-0.882	5.128	1.015
H26	0.882	5.128	1.015
H27	0.000	-5.991	-0.246
H28	0.882	-5.128	1.015
H29	-0.882	-5.128	1.015

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		1.5265	1.5265	2.5506	2.5506	3.9174	3.9174	5.0933	5.0933	1.0954	1.0954	2.1515	2.1515	2.1515	2.1515	2.7759	2.7759	2.7759	2.7759	4.1977	4.1977	4.1977	4.1977	6.0214	5.2442	5.2442	6.0214	5.2442	5.2442
C2	1.5265		2.5509	1.5263	3.9169	2.5516	5.1024	3.9121	6.4256	2.1516	2.1516	1.0954	1.0954	2.7760	2.7760	2.1516	2.1516	4.2002	4.2002	2.7737	2.7737	5.2159	5.2159	4.7214	4.2254	4.2254	7.2702	6.6343	6.6343
C3	1.5265	2.5509		3.9169	1.5263	5.1024	2.5516	6.4256	3.9121	2.1516	2.1516	2.7760	2.7760	1.0954	1.0954	4.2002	4.2002	2.1516	2.1516	5.2159	5.2159	2.7737	2.7737	7.2702	6.6343	6.6343	4.7214	4.2254	4.2254
C4	2.5506	1.5263	3.9169		5.1012	1.5262	6.4323	2.5427	7.6439	2.7759	2.7759	2.1514	2.1514	4.2000	4.2000	1.0955	1.0955	5.2175	5.2175	2.1484	2.1484	6.6059	6.6059	3.4930	2.8018	2.8018	8.5629	7.7566	7.7566
C5	2.5506	3.9169	1.5263	5.1012		6.4323	1.5262	7.6439	2.5427	2.7759	2.7759	4.2000	4.2000	2.1514	2.1514	5.2175	5.2175	1.0955	1.0955	6.6059	6.6059	2.1484	2.1484	8.5629	7.7566	7.7566	3.4930	2.8018	2.8018
C6	3.9174	2.5516	5.1024	1.5262	6.4323		7.6540	1.5259	8.9608	4.2003	4.2003	2.7773	2.7773	5.2189	5.2189	2.1509	2.1509	6.6084	6.6084	1.0940	1.0940	7.7296	7.7296	2.1764	2.1678	2.1678	9.8207	9.1211	9.1211
C7	3.9174	5.1024	2.5516	6.4323	1.5262	7.6540		8.9608	1.5259	4.2003	4.2003	5.2189	5.2189	2.7773	2.7773	6.6084	6.6084	2.1509	2.1509	7.7296	7.7296	1.0940	1.0940	9.8207	9.1211	9.1211	2.1764	2.1678	2.1678
C8	5.0933	3.9121	6.4256	2.5427	7.6439	1.5259	8.9608		10.1865	5.2079	5.2079	4.1980	4.1980	6.6035	6.6035	2.7652	2.7652	7.7207	7.7207	2.1553	2.1553	9.0867	9.0867	1.0904	1.0911	1.0911	11.1015	10.2790	10.2790
C9	5.0933	6.4256	3.9121	7.6439	2.5427	8.9608	1.5259	10.1865		5.2079	5.2079	6.6035	6.6035	4.1980	4.1980	7.7207	7.7207	2.7652	2.7652	9.0867	9.0867	2.1553	2.1553	11.1015	10.2790	10.2790	1.0904	1.0911	1.0911
H10	1.0954	2.1516	2.1516	2.7759	2.7759	4.2003	4.2003	5.2079	5.2079		1.7558	2.4990	3.0542	3.0542	2.4990	2.5506	3.0964	3.0964	2.5506	4.7238	4.3858	4.3858	4.7238	6.1845	5.4212	5.1277	6.1845	5.1277	5.4212
H11	1.0954	2.1516	2.1516	2.7759	2.7759	4.2003	4.2003	5.2079	5.2079	1.7558		3.0542	2.4990	2.4990	3.0542	3.0964	2.5506	2.5506	3.0964	4.3858	4.7238	4.7238	4.3858	6.1845	5.1277	5.4212	6.1845	5.4212	5.1277
H12	2.1515	1.0954	2.7760	2.1514	4.2000	2.7773	5.2189	4.1980	6.6035	2.4990	3.0542		1.7559	3.0966	2.5507	2.4992	3.0542	4.7265	4.3883	3.0949	2.5494	5.1001	5.3935	4.8785	4.7499	4.4120	7.3730	6.7545	6.9800
H13	2.1515	1.0954	2.7760	2.1514	4.2000	2.7773	5.2189	4.1980	6.6035	3.0542	2.4990	1.7559		2.5507	3.0966	3.0542	2.4992	4.3883	4.7265	2.5494	3.0949	5.3935	5.1001	4.8785	4.4120	4.7499	7.3730	6.9800	6.7545
H14	2.1515	2.7760	1.0954	4.2000	2.1514	5.2189	2.7773	6.6035	4.1980	3.0542	2.4990	3.0966	2.5507		1.7559	4.7265	4.3883	2.4992	3.0542	5.1001	5.3935	3.0949	2.5494	7.3730	6.7545	6.9800	4.8785	4.7499	4.4120
H15	2.1515	2.7760	1.0954	4.2000	2.1514	5.2189	2.7773	6.6035	4.1980	2.4990	3.0542	2.5507	3.0966	1.7559		4.3883	4.7265	3.0542	2.4992	5.3935	5.1001	2.5494	3.0949	7.3730	6.9800	6.7545	4.8785	4.4120	4.7499
H16	2.7759	2.1516	4.2002	1.0955	5.2175	2.1509	6.6084	2.7652	7.7207	2.5506	3.0964	2.4992	3.0542	4.7265	4.3883		1.7555	5.3947	5.1011	3.0512	2.4963	6.7270	6.9521	3.7675	3.1204	2.5771	8.6784	7.6783	7.8772
H17	2.7759	2.1516	4.2002	1.0955	5.2175	2.1509	6.6084	2.7652	7.7207	3.0964	2.5506	3.0542	2.4992	4.3883	4.7265	1.7555		5.1011	5.3947	2.4963	3.0512	6.9521	6.7270	3.7675	2.5771	3.1204	8.6784	7.8772	7.6783
H18	2.7759	4.2002	2.1516	5.2175	1.0955	6.6084	2.1509	7.7207	2.7652	3.0964	2.5506	4.7265	4.3883	2.4992	3.0542	5.3947	5.1011		1.7555	6.7270	6.9521	3.0512	2.4963	8.6784	7.6783	7.8772	3.7675	3.1204	2.5771
H19	2.7759	4.2002	2.1516	5.2175	1.0955	6.6084	2.1509	7.7207	2.7652	2.5506	3.0964	4.3883	4.7265	3.0542	2.4992	5.1011	5.3947	1.7555		6.9521	6.7270	2.4963	3.0512	8.6784	7.8772	7.6783	3.7675	2.5771	3.1204
H20	4.1977	2.7737	5.2159	2.1484	6.6059	1.0940	7.7296	2.1553	9.0867	4.7238	4.3858	3.0949	2.5494	5.1001	5.3935	3.0512	2.4963	6.7270	6.9521		1.7535	7.8479	7.6495	2.4996	2.5121	3.0664	9.8946	9.3729	9.2065
H21	4.1977	2.7737	5.2159	2.1484	6.6059	1.0940	7.7296	2.1553	9.0867	4.3858	4.7238	2.5494	3.0949	5.3935	5.1001	2.4963	3.0512	6.9521	6.7270	1.7535		7.6495	7.8479	2.4996	3.0664	2.5121	9.8946	9.2065	9.3729
H22	4.1977	5.2159	2.7737	6.6059	2.1484	7.7296	1.0940	9.0867	2.1553	4.3858	4.7238	5.1001	5.3935	3.0949	2.5494	6.7270	6.9521	3.0512	2.4963	7.8479	7.6495		1.7535	9.8946	9.3729	9.2065	2.4996	2.5121	3.0664
H23	4.1977	5.2159	2.7737	6.6059	2.1484	7.7296	1.0940	9.0867	2.1553	4.7238	4.3858	5.3935	5.1001	2.5494	3.0949	6.9521	6.7270	2.4963	3.0512	7.6495	7.8479	1.7535		9.8946	9.2065	9.3729	2.4996	3.0664	2.5121
H24	6.0214	4.7214	7.2702	3.4930	8.5629	2.1764	9.8207	1.0904	11.1015	6.1845	6.1845	4.8785	4.8785	7.3730	7.3730	3.7675	3.7675	8.6784	8.6784	2.4996	2.4996	9.8946	9.8946		1.7642	1.7642	11.9819	11.2246	11.2246
H25	5.2442	4.2254	6.6343	2.8018	7.7566	2.1678	9.1211	1.0911	10.2790	5.4212	5.1277	4.7499	4.4120	6.7545	6.9800	3.1204	2.5771	7.6783	7.8772	2.5121	3.0664	9.3729	9.2065	1.7642		1.7633	11.2246	10.4058	10.2554
H26	5.2442	4.2254	6.6343	2.8018	7.7566	2.1678	9.1211	1.0911	10.2790	5.1277	5.4212	4.4120	4.7499	6.9800	6.7545	2.5771	3.1204	7.8772	7.6783	3.0664	2.5121	9.2065	9.3729	1.7642	1.7633		11.2246	10.2554	10.4058
H27	6.0214	7.2702	4.7214	8.5629	3.4930	9.8207	2.1764	11.1015	1.0904	6.1845	6.1845	7.3730	7.3730	4.8785	4.8785	8.6784	8.6784	3.7675	3.7675	9.8946	9.8946	2.4996	2.4996	11.9819	11.2246	11.2246		1.7642	1.7642
H28	5.2442	6.6343	4.2254	7.7566	2.8018	9.1211	2.1678	10.2790	1.0911	5.1277	5.4212	6.7545	6.9800	4.7499	4.4120	7.6783	7.8772	3.1204	2.5771	9.3729	9.2065	2.5121	3.0664	11.2246	10.4058	10.2554	1.7642		1.7633
H29	5.2442	6.6343	4.2254	7.7566	2.8018	9.1211	2.1678	10.2790	1.0911	5.4212	5.1277	6.9800	6.7545	4.4120	4.7499	7.8772	7.6783	2.5771	3.1204	9.2065	9.3729	3.0664	2.5121	11.2246	10.2554	10.4058	1.7642	1.7633

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.332	C1	C2	H12	109.181
C1	C2	H13	109.181	C1	C3	C5	113.332
C1	C3	H14	109.181	C1	C3	H15	109.181
C2	C1	C3	113.335	C2	C1	H10	109.187
C2	C1	H11	109.187	C2	C4	C6	113.417
C2	C4	H16	109.197	C2	C4	H17	109.197
C3	C1	H10	109.187	C3	C1	H11	109.187
C3	C5	C7	113.417	C3	C5	H18	109.197
C3	C5	H19	109.197	C4	C2	H12	109.190
C4	C2	H13	109.190	C4	C6	C8	112.833
C4	C6	H20	109.039	C4	C6	H21	109.039
C5	C3	H14	109.190	C5	C3	H15	109.190
C5	C7	C9	112.833	C5	C7	H22	109.039
C5	C7	H23	109.039	C6	C4	H16	109.152
C6	C4	H17	109.152	C6	C8	H24	111.495
C6	C8	H25	110.762	C6	C8	H26	110.762
C7	C5	H14	96.606	C7	C5	H15	96.606
C7	C9	H27	111.495	C7	C9	H28	110.762
C7	C9	H29	110.762	C8	C6	H20	109.602
C8	C6	H21	109.602	C9	C7	H22	109.602
C9	C7	H23	109.602	H10	C1	H11	106.534
H12	C2	H13	106.542	H14	C3	H15	106.542
H16	C4	H17	106.494	H18	C5	H19	106.494
H20	C6	H21	106.525	H22	C7	H23	106.525
H24	C8	H25	107.938	H24	C8	H26	107.938
H25	C8	H26	107.801	H27	C9	H28	107.938
H27	C9	H29	107.938	H28	C9	H29	107.801

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: MP2/6-31+G**

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: MP2/6-31+G**

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)