CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-351.356109
Energy at 298.15K	-351.377911
HF Energy	-350.525654
Nuclear repulsion energy	440.894346

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 MP2/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3152	3009	38.63
2	A₁	3079	2939	94.36
3	A₁	3078	2938	23.97
4	A₁	3071	2931	33.42
5	A₁	3061	2922	1.58
6	A₁	3059	2920	0.02
7	A₁	1608	1535	9.82
8	A₁	1602	1529	1.57
9	A₁	1591	1519	0.08
10	A₁	1583	1511	0.00
11	A₁	1580	1508	0.01
12	A₁	1492	1424	3.96
13	A₁	1433	1368	0.82
14	A₁	1421	1356	0.27
15	A₁	1351	1290	0.00
16	A₁	1179	1125	1.24
17	A₁	1064	1016	0.38
18	A₁	1029	982	0.54
19	A₁	1016	970	0.03
20	A₁	895	854	0.78
21	A₁	510	487	0.04
22	A₁	298	285	0.05
23	A₁	242	231	0.00
24	A₁	64	61	0.01
25	A₂	3155	3012	0.00
26	A₂	3127	2985	0.00
27	A₂	3108	2967	0.00
28	A₂	3092	2952	0.00
29	A₂	1603	1530	0.00
30	A₂	1404	1340	0.00
31	A₂	1387	1324	0.00
32	A₂	1373	1311	0.00
33	A₂	1297	1238	0.00
34	A₂	1110	1060	0.00
35	A₂	962	918	0.00
36	A₂	817	780	0.00
37	A₂	755	721	0.00
38	A₂	257	245	0.00
39	A₂	169	161	0.00
40	A₂	99	95	0.00
41	A₂	62	59	0.00
42	B₁	3155	3012	117.33
43	B₁	3135	2992	94.54
44	B₁	3119	2977	0.51
45	B₁	3099	2958	0.18
46	B₁	3089	2949	0.02
47	B₁	1603	1530	13.19
48	B₁	1400	1336	0.05
49	B₁	1395	1332	0.79
50	B₁	1338	1277	0.00
51	B₁	1268	1210	0.11
52	B₁	1042	994	0.67
53	B₁	883	843	1.08
54	B₁	775	740	1.76
55	B₁	747	713	8.47
56	B₁	257	245	0.00
57	B₁	160	153	0.00
58	B₁	123	117	0.00
59	B₁	39	38	0.00
60	B₂	3152	3009	25.56
61	B₂	3079	2939	26.38
62	B₂	3078	2938	7.77
63	B₂	3065	2926	0.02
64	B₂	3059	2919	0.01
65	B₂	1607	1534	1.62
66	B₂	1597	1524	0.72
67	B₂	1586	1513	0.19
68	B₂	1579	1508	0.00
69	B₂	1492	1424	2.26
70	B₂	1434	1369	0.96
71	B₂	1426	1361	0.18
72	B₂	1392	1328	0.46
73	B₂	1303	1244	0.24
74	B₂	1144	1092	15.08
75	B₂	1061	1012	0.02
76	B₂	1048	1001	0.00
77	B₂	973	929	0.02
78	B₂	912	870	2.03
79	B₂	464	443	0.12
80	B₂	407	388	0.05
81	B₂	164	157	0.00

Unscaled Zero Point Vibrational Energy (zpe) 61941.7 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 59123.3 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 MP2/3-21G

A	B	C
0.30478	0.01135	0.01115

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

Geometric Data calculated at MP2/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.367
C2	0.000	1.290	-0.493
C3	0.000	-1.290	-0.493
C4	0.000	2.579	0.367
C5	0.000	-2.579	0.367
C6	0.000	3.870	-0.490
C7	0.000	-3.870	-0.490
C8	0.000	5.151	0.383
C9	0.000	-5.151	0.383
H10	0.886	0.000	1.017
H11	-0.886	0.000	1.017
H12	0.886	1.290	-1.143
H13	-0.886	1.290	-1.143
H14	-0.886	-1.290	-1.143
H15	0.886	-1.290	-1.143
H16	0.886	2.579	1.018
H17	-0.886	2.579	1.018
H18	-0.886	-2.579	1.018
H19	0.886	-2.579	1.018
H20	-0.885	3.867	-1.140
H21	0.885	3.867	-1.140
H22	0.885	-3.867	-1.140
H23	-0.885	-3.867	-1.140
H24	0.000	6.053	-0.239
H25	-0.888	5.173	1.024
H26	0.888	5.173	1.024
H27	0.000	-6.053	-0.239
H28	0.888	-5.173	1.024
H29	-0.888	-5.173	1.024

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		1.5499	1.5499	2.5793	2.5793	3.9638	3.9638	5.1512	5.1512	1.0990	1.0990	2.1743	2.1743	2.1743	2.1743	2.8037	2.8037	2.8037	2.8037	4.2430	4.2430	4.2430	4.2430	6.0832	5.2895	5.2895	6.0832	5.2895	5.2895
C2	1.5499		2.5798	1.5496	3.9635	2.5802	5.1600	3.9593	6.5003	2.1744	2.1744	1.0991	1.0991	2.8041	2.8041	2.1744	2.1744	4.2468	4.2468	2.8002	2.8002	5.2717	5.2717	4.7698	4.2622	4.2622	7.3472	6.6975	6.6975
C3	1.5499	2.5798		3.9635	1.5496	5.1600	2.5802	6.5003	3.9593	2.1744	2.1744	2.8041	2.8041	1.0991	1.0991	4.2468	4.2468	2.1744	2.1744	5.2717	5.2717	2.8002	2.8002	7.3472	6.6975	6.6975	4.7698	4.2622	4.2622
C4	2.5793	1.5496	3.9635		5.1586	1.5495	6.5061	2.5719	7.7305	2.8036	2.8036	2.1744	2.1744	4.2468	4.2468	1.0991	1.0991	5.2742	5.2742	2.1706	2.1706	6.6785	6.6785	3.5262	2.8191	2.8191	8.6535	7.8304	7.8304
C5	2.5793	3.9635	1.5496	5.1586		6.5061	1.5495	7.7305	2.5719	2.8036	2.8036	4.2468	4.2468	2.1744	2.1744	5.2742	5.2742	1.0991	1.0991	6.6785	6.6785	2.1706	2.1706	8.6535	7.8304	7.8304	3.5262	2.8191	2.8191
C6	3.9638	2.5802	5.1600	1.5495	6.5061		7.7402	1.5503	9.0634	4.2467	4.2467	2.8052	2.8052	5.2759	5.2759	2.1737	2.1737	6.6822	6.6822	1.0978	1.0978	7.8141	7.8141	2.1972	2.1863	2.1863	9.9262	9.2117	9.2117
C7	3.9638	5.1600	2.5802	6.5061	1.5495	7.7402		9.0634	1.5503	4.2467	4.2467	5.2759	5.2759	2.8052	2.8052	6.6822	6.6822	2.1737	2.1737	7.8141	7.8141	1.0978	1.0978	9.9262	9.2117	9.2117	2.1972	2.1863	2.1863
C8	5.1512	3.9593	6.5003	2.5719	7.7305	1.5503	9.0634		10.3023	5.2651	5.2651	4.2454	4.2454	6.6783	6.6783	2.7933	2.7933	7.8067	7.8067	2.1802	2.1802	9.1881	9.1881	1.0956	1.0958	1.0958	11.2214	10.3819	10.3819
C9	5.1512	6.5003	3.9593	7.7305	2.5719	9.0634	1.5503	10.3023		5.2651	5.2651	6.6783	6.6783	4.2454	4.2454	7.8067	7.8067	2.7933	2.7933	9.1881	9.1881	2.1802	2.1802	11.2214	10.3819	10.3819	1.0956	1.0958	1.0958
H10	1.0990	2.1744	2.1744	2.8036	2.8036	4.2467	4.2467	5.2651	5.2651		1.7716	2.5161	3.0772	3.0772	2.5161	2.5792	3.1289	3.1289	2.5792	4.7686	4.4277	4.4277	4.7686	6.2451	5.4685	5.1728	6.2451	5.1728	5.4685
H11	1.0990	2.1744	2.1744	2.8036	2.8036	4.2467	4.2467	5.2651	5.2651	1.7716		3.0772	2.5161	2.5161	3.0772	3.1289	2.5792	2.5792	3.1289	4.4277	4.7686	4.7686	4.4277	6.2451	5.1728	5.4685	6.2451	5.4685	5.1728
H12	2.1743	1.0991	2.8041	2.1744	4.2468	2.8052	5.2759	4.2454	6.6783	2.5161	3.0772		1.7716	3.1294	2.5796	2.5165	3.0774	4.7725	4.4316	3.1263	2.5767	5.1563	5.4518	4.9284	4.7878	4.4470	7.4510	6.8164	7.0435
H13	2.1743	1.0991	2.8041	2.1744	4.2468	2.8052	5.2759	4.2454	6.6783	3.0772	2.5161	1.7716		2.5796	3.1294	3.0774	2.5165	4.4316	4.7725	2.5767	3.1263	5.4518	5.1563	4.9284	4.4470	4.7878	7.4510	7.0435	6.8164
H14	2.1743	2.8041	1.0991	4.2468	2.1744	5.2759	2.8052	6.6783	4.2454	3.0772	2.5161	3.1294	2.5796		1.7716	4.7725	4.4316	2.5165	3.0774	5.1563	5.4518	3.1263	2.5767	7.4510	6.8164	7.0435	4.9284	4.7878	4.4470
H15	2.1743	2.8041	1.0991	4.2468	2.1744	5.2759	2.8052	6.6783	4.2454	2.5161	3.0772	2.5796	3.1294	1.7716		4.4316	4.7725	3.0774	2.5165	5.4518	5.1563	2.5767	3.1263	7.4510	7.0435	6.8164	4.9284	4.4470	4.7878
H16	2.8037	2.1744	4.2468	1.0991	5.2742	2.1737	6.6822	2.7933	7.8067	2.5792	3.1289	2.5165	3.0774	4.7725	4.4316		1.7712	5.4539	5.1583	3.0739	2.5130	6.7974	7.0241	3.7990	3.1422	2.5936	8.7680	7.7519	7.9523
H17	2.8037	2.1744	4.2468	1.0991	5.2742	2.1737	6.6822	2.7933	7.8067	3.1289	2.5792	3.0774	2.5165	4.4316	4.7725	1.7712		5.1583	5.4539	2.5130	3.0739	7.0241	6.7974	3.7990	2.5936	3.1422	8.7680	7.9523	7.7519
H18	2.8037	4.2468	2.1744	5.2742	1.0991	6.6822	2.1737	7.8067	2.7933	3.1289	2.5792	4.7725	4.4316	2.5165	3.0774	5.4539	5.1583		1.7712	6.7974	7.0241	3.0739	2.5130	8.7680	7.7519	7.9523	3.7990	3.1422	2.5936
H19	2.8037	4.2468	2.1744	5.2742	1.0991	6.6822	2.1737	7.8067	2.7933	2.5792	3.1289	4.4316	4.7725	3.0774	2.5165	5.1583	5.4539	1.7712		7.0241	6.7974	2.5130	3.0739	8.7680	7.9523	7.7519	3.7990	2.5936	3.1422
H20	4.2430	2.8002	5.2717	2.1706	6.6785	1.0978	7.8141	2.1802	9.1881	4.7686	4.4277	3.1263	2.5767	5.1563	5.4518	3.0739	2.5130	6.7974	7.0241		1.7691	7.9328	7.7330	2.5248	2.5283	3.0879	9.9995	9.4624	9.2949
H21	4.2430	2.8002	5.2717	2.1706	6.6785	1.0978	7.8141	2.1802	9.1881	4.4277	4.7686	2.5767	3.1263	5.4518	5.1563	2.5130	3.0739	7.0241	6.7974	1.7691		7.7330	7.9328	2.5248	3.0879	2.5283	9.9995	9.2949	9.4624
H22	4.2430	5.2717	2.8002	6.6785	2.1706	7.8141	1.0978	9.1881	2.1802	4.4277	4.7686	5.1563	5.4518	3.1263	2.5767	6.7974	7.0241	3.0739	2.5130	7.9328	7.7330		1.7691	9.9995	9.4624	9.2949	2.5248	2.5283	3.0879
H23	4.2430	5.2717	2.8002	6.6785	2.1706	7.8141	1.0978	9.1881	2.1802	4.7686	4.4277	5.4518	5.1563	2.5767	3.1263	7.0241	6.7974	2.5130	3.0739	7.7330	7.9328	1.7691		9.9995	9.2949	9.4624	2.5248	3.0879	2.5283
H24	6.0832	4.7698	7.3472	3.5262	8.6535	2.1972	9.9262	1.0956	11.2214	6.2451	6.2451	4.9284	4.9284	7.4510	7.4510	3.7990	3.7990	8.7680	8.7680	2.5248	2.5248	9.9995	9.9995		1.7778	1.7778	12.1059	11.3315	11.3315
H25	5.2895	4.2622	6.6975	2.8191	7.8304	2.1863	9.2117	1.0958	10.3819	5.4685	5.1728	4.7878	4.4470	6.8164	7.0435	3.1422	2.5936	7.7519	7.9523	2.5283	3.0879	9.4624	9.2949	1.7778		1.7765	11.3315	10.4970	10.3456
H26	5.2895	4.2622	6.6975	2.8191	7.8304	2.1863	9.2117	1.0958	10.3819	5.1728	5.4685	4.4470	4.7878	7.0435	6.8164	2.5936	3.1422	7.9523	7.7519	3.0879	2.5283	9.2949	9.4624	1.7778	1.7765		11.3315	10.3456	10.4970
H27	6.0832	7.3472	4.7698	8.6535	3.5262	9.9262	2.1972	11.2214	1.0956	6.2451	6.2451	7.4510	7.4510	4.9284	4.9284	8.7680	8.7680	3.7990	3.7990	9.9995	9.9995	2.5248	2.5248	12.1059	11.3315	11.3315		1.7778	1.7778
H28	5.2895	6.6975	4.2622	7.8304	2.8191	9.2117	2.1863	10.3819	1.0958	5.1728	5.4685	6.8164	7.0435	4.7878	4.4470	7.7519	7.9523	3.1422	2.5936	9.4624	9.2949	2.5283	3.0879	11.3315	10.4970	10.3456	1.7778		1.7765
H29	5.2895	6.6975	4.2622	7.8304	2.8191	9.2117	2.1863	10.3819	1.0958	5.4685	5.1728	7.0435	6.8164	4.4470	4.7878	7.9523	7.7519	2.5936	3.1422	9.2949	9.4624	3.0879	2.5283	11.3315	10.3456	10.4970	1.7778	1.7765

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.643	C1	C2	H12	109.152
C1	C2	H13	109.152	C1	C3	C5	112.643
C1	C3	H14	109.152	C1	C3	H15	109.152
C2	C1	C3	112.665	C2	C1	H10	109.156
C2	C1	H11	109.156	C2	C4	C6	112.724
C2	C4	H16	109.172	C2	C4	H17	109.172
C3	C1	H10	109.156	C3	C1	H11	109.156
C3	C5	C7	112.724	C3	C5	H18	109.172
C3	C5	H19	109.172	C4	C2	H12	109.173
C4	C2	H13	109.173	C4	C6	C8	112.138
C4	C6	H20	108.961	C4	C6	H21	108.961
C5	C3	H14	109.173	C5	C3	H15	109.173
C5	C7	C9	112.138	C5	C7	H22	108.961
C5	C7	H23	108.961	C6	C4	H16	109.130
C6	C4	H17	109.130	C6	C8	H24	111.116
C6	C8	H25	110.239	C6	C8	H26	110.239
C7	C5	H14	96.305	C7	C5	H15	96.305
C7	C9	H27	111.116	C7	C9	H28	110.239
C7	C9	H29	110.239	C8	C6	H20	109.647
C8	C6	H21	109.647	C9	C7	H22	109.647
C9	C7	H23	109.647	H10	C1	H11	107.414
H12	C2	H13	107.409	H14	C3	H15	107.409
H16	C4	H17	107.370	H18	C5	H19	107.370
H20	C6	H21	107.365	H22	C7	H23	107.365
H24	C8	H25	108.434	H24	C8	H26	108.434
H25	C8	H26	108.300	H27	C9	H28	108.434
H27	C9	H29	108.434	H28	C9	H29	108.300

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)