CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/3-21G

	hartrees
Energy at 0K	-351.371188
Energy at 298.15K	-351.392995
HF Energy	-350.525731
Nuclear repulsion energy	440.991601

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3153	3010	38.41
2	A₁	3080	2941	92.04
3	A₁	3079	2940	25.78
4	A₁	3072	2933	33.57
5	A₁	3061	2923	1.57
6	A₁	3059	2921	0.02
7	A₁	1608	1535	9.89
8	A₁	1602	1529	1.60
9	A₁	1591	1519	0.08
10	A₁	1583	1512	0.00
11	A₁	1580	1508	0.01
12	A₁	1492	1425	3.98
13	A₁	1434	1369	0.81
14	A₁	1421	1357	0.27
15	A₁	1352	1291	0.00
16	A₁	1179	1126	1.24
17	A₁	1065	1017	0.38
18	A₁	1030	983	0.54
19	A₁	1017	971	0.03
20	A₁	895	855	0.79
21	A₁	511	487	0.04
22	A₁	298	285	0.05
23	A₁	242	231	0.00
24	A₁	64	61	0.01
25	A₂	3156	3013	0.00
26	A₂	3128	2986	0.00
27	A₂	3109	2968	0.00
28	A₂	3093	2953	0.00
29	A₂	1603	1531	0.00
30	A₂	1404	1341	0.00
31	A₂	1387	1325	0.00
32	A₂	1373	1311	0.00
33	A₂	1297	1239	0.00
34	A₂	1111	1060	0.00
35	A₂	962	918	0.00
36	A₂	817	780	0.00
37	A₂	755	721	0.00
38	A₂	257	246	0.00
39	A₂	169	161	0.00
40	A₂	100	95	0.00
41	A₂	62	60	0.00
42	B₁	3156	3013	116.65
43	B₁	3135	2993	94.43
44	B₁	3119	2978	0.50
45	B₁	3099	2959	0.18
46	B₁	3090	2950	0.02
47	B₁	1603	1531	13.24
48	B₁	1400	1337	0.05
49	B₁	1395	1332	0.79
50	B₁	1338	1277	0.00
51	B₁	1268	1211	0.11
52	B₁	1042	995	0.68
53	B₁	883	843	1.09
54	B₁	775	740	1.77
55	B₁	747	714	8.50
56	B₁	257	246	0.00
57	B₁	160	153	0.00
58	B₁	123	117	0.00
59	B₁	40	38	0.00
60	B₂	3153	3010	25.49
61	B₂	3080	2940	26.61
62	B₂	3078	2939	7.41
63	B₂	3066	2927	0.02
64	B₂	3059	2921	0.01
65	B₂	1607	1535	1.63
66	B₂	1597	1524	0.72
67	B₂	1585	1514	0.19
68	B₂	1579	1508	0.00
69	B₂	1492	1425	2.30
70	B₂	1435	1370	0.95
71	B₂	1426	1362	0.18
72	B₂	1392	1329	0.45
73	B₂	1304	1245	0.26
74	B₂	1144	1092	15.14
75	B₂	1061	1013	0.02
76	B₂	1049	1001	0.00
77	B₂	973	929	0.02
78	B₂	912	871	2.04
79	B₂	464	443	0.12
80	B₂	407	389	0.05
81	B₂	164	157	0.00

Unscaled Zero Point Vibrational Energy (zpe) 61951.5 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 59151.3 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/3-21G

A	B	C
0.30488	0.01135	0.01115

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

Geometric Data calculated at MP2=FULL/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	-0.492
C3	0.000	-1.290	-0.492
C4	0.000	2.579	0.367
C5	0.000	-2.579	0.367
C6	0.000	3.869	-0.490
C7	0.000	-3.869	-0.490
C8	0.000	5.150	0.383
C9	0.000	-5.150	0.383
H10	0.886	0.000	1.017
H11	-0.886	0.000	1.017
H12	0.886	1.289	-1.143
H13	-0.886	1.289	-1.143
H14	-0.886	-1.289	-1.143
H15	0.886	-1.289	-1.143
H16	0.885	2.579	1.018
H17	-0.885	2.579	1.018
H18	-0.885	-2.579	1.018
H19	0.885	-2.579	1.018
H20	-0.884	3.866	-1.140
H21	0.884	3.866	-1.140
H22	0.884	-3.866	-1.140
H23	-0.884	-3.866	-1.140
H24	0.000	6.052	-0.239
H25	-0.888	5.171	1.024
H26	0.888	5.171	1.024
H27	0.000	-6.052	-0.239
H28	0.888	-5.171	1.024
H29	-0.888	-5.171	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		1.5495	1.5495	2.5786	2.5786	3.9628	3.9628	5.1499	5.1499	1.0989	1.0989	2.1739	2.1739	2.1739	2.1739	2.8030	2.8030	2.8030	2.8030	4.2420	4.2420	4.2420	4.2420	6.0819	5.2882	5.2882	6.0819	5.2882	5.2882
C2	1.5495		2.5791	1.5492	3.9625	2.5795	5.1586	3.9583	6.4986	2.1739	2.1739	1.0989	1.0989	2.8034	2.8034	2.1740	2.1740	4.2458	4.2458	2.7995	2.7995	5.2704	5.2704	4.7688	4.2613	4.2613	7.3456	6.6958	6.6958
C3	1.5495	2.5791		3.9625	1.5492	5.1586	2.5795	6.4986	3.9583	2.1739	2.1739	2.8034	2.8034	1.0989	1.0989	4.2458	4.2458	2.1740	2.1740	5.2704	5.2704	2.7995	2.7995	7.3456	6.6958	6.6958	4.7688	4.2613	4.2613
C4	2.5786	1.5492	3.9625		5.1572	1.5491	6.5044	2.5713	7.7285	2.8029	2.8029	2.1740	2.1740	4.2457	4.2457	1.0989	1.0989	5.2729	5.2729	2.1702	2.1702	6.6769	6.6769	3.5255	2.8185	2.8185	8.6515	7.8284	7.8284
C5	2.5786	3.9625	1.5492	5.1572		6.5044	1.5491	7.7285	2.5713	2.8029	2.8029	4.2457	4.2457	2.1740	2.1740	5.2729	5.2729	1.0989	1.0989	6.6769	6.6769	2.1702	2.1702	8.6515	7.8284	7.8284	3.5255	2.8185	2.8185
C6	3.9628	2.5795	5.1586	1.5491	6.5044		7.7382	1.5500	9.0611	4.2457	4.2457	2.8045	2.8045	5.2746	5.2746	2.1733	2.1733	6.6805	6.6805	1.0977	1.0977	7.8121	7.8121	2.1969	2.1859	2.1859	9.9239	9.2094	9.2094
C7	3.9628	5.1586	2.5795	6.5044	1.5491	7.7382		9.0611	1.5500	4.2457	4.2457	5.2746	5.2746	2.8045	2.8045	6.6805	6.6805	2.1733	2.1733	7.8121	7.8121	1.0977	1.0977	9.9239	9.2094	9.2094	2.1969	2.1859	2.1859
C8	5.1499	3.9583	6.4986	2.5713	7.7285	1.5500	9.0611		10.2997	5.2638	5.2638	4.2445	4.2445	6.6766	6.6766	2.7927	2.7927	7.8048	7.8048	2.1798	2.1798	9.1858	9.1858	1.0955	1.0957	1.0957	11.2188	10.3793	10.3793
C9	5.1499	6.4986	3.9583	7.7285	2.5713	9.0611	1.5500	10.2997		5.2638	5.2638	6.6766	6.6766	4.2445	4.2445	7.8048	7.8048	2.7927	2.7927	9.1858	9.1858	2.1798	2.1798	11.2188	10.3793	10.3793	1.0955	1.0957	1.0957
H10	1.0989	2.1739	2.1739	2.8029	2.8029	4.2457	4.2457	5.2638	5.2638		1.7714	2.5156	3.0767	3.0767	2.5156	2.5785	3.1282	3.1282	2.5785	4.7675	4.4267	4.4267	4.7675	6.2438	5.4672	5.1715	6.2438	5.1715	5.4672
H11	1.0989	2.1739	2.1739	2.8029	2.8029	4.2457	4.2457	5.2638	5.2638	1.7714		3.0767	2.5156	2.5156	3.0767	3.1282	2.5785	2.5785	3.1282	4.4267	4.7675	4.7675	4.4267	6.2438	5.1715	5.4672	6.2438	5.4672	5.1715
H12	2.1739	1.0989	2.8034	2.1740	4.2457	2.8045	5.2746	4.2445	6.6766	2.5156	3.0767		1.7714	3.1286	2.5789	2.5160	3.0769	4.7715	4.4306	3.1256	2.5761	5.1550	5.4504	4.9274	4.7868	4.4460	7.4494	6.8147	7.0418
H13	2.1739	1.0989	2.8034	2.1740	4.2457	2.8045	5.2746	4.2445	6.6766	3.0767	2.5156	1.7714		2.5789	3.1286	3.0769	2.5160	4.4306	4.7715	2.5761	3.1256	5.4504	5.1550	4.9274	4.4460	4.7868	7.4494	7.0418	6.8147
H14	2.1739	2.8034	1.0989	4.2457	2.1740	5.2746	2.8045	6.6766	4.2445	3.0767	2.5156	3.1286	2.5789		1.7714	4.7715	4.4306	2.5160	3.0769	5.1550	5.4504	3.1256	2.5761	7.4494	6.8147	7.0418	4.9274	4.7868	4.4460
H15	2.1739	2.8034	1.0989	4.2457	2.1740	5.2746	2.8045	6.6766	4.2445	2.5156	3.0767	2.5789	3.1286	1.7714		4.4306	4.7715	3.0769	2.5160	5.4504	5.1550	2.5761	3.1256	7.4494	7.0418	6.8147	4.9274	4.4460	4.7868
H16	2.8030	2.1740	4.2458	1.0989	5.2729	2.1733	6.6805	2.7927	7.8048	2.5785	3.1282	2.5160	3.0769	4.7715	4.4306		1.7709	5.4526	5.1570	3.0734	2.5126	6.7958	7.0225	3.7982	3.1415	2.5930	8.7660	7.7500	7.9503
H17	2.8030	2.1740	4.2458	1.0989	5.2729	2.1733	6.6805	2.7927	7.8048	3.1282	2.5785	3.0769	2.5160	4.4306	4.7715	1.7709		5.1570	5.4526	2.5126	3.0734	7.0225	6.7958	3.7982	2.5930	3.1415	8.7660	7.9503	7.7500
H18	2.8030	4.2458	2.1740	5.2729	1.0989	6.6805	2.1733	7.8048	2.7927	3.1282	2.5785	4.7715	4.4306	2.5160	3.0769	5.4526	5.1570		1.7709	6.7958	7.0225	3.0734	2.5126	8.7660	7.7500	7.9503	3.7982	3.1415	2.5930
H19	2.8030	4.2458	2.1740	5.2729	1.0989	6.6805	2.1733	7.8048	2.7927	2.5785	3.1282	4.4306	4.7715	3.0769	2.5160	5.1570	5.4526	1.7709		7.0225	6.7958	2.5126	3.0734	8.7660	7.9503	7.7500	3.7982	2.5930	3.1415
H20	4.2420	2.7995	5.2704	2.1702	6.6769	1.0977	7.8121	2.1798	9.1858	4.7675	4.4267	3.1256	2.5761	5.1550	5.4504	3.0734	2.5126	6.7958	7.0225		1.7689	7.9308	7.7311	2.5245	2.5279	3.0874	9.9972	9.4601	9.2926
H21	4.2420	2.7995	5.2704	2.1702	6.6769	1.0977	7.8121	2.1798	9.1858	4.4267	4.7675	2.5761	3.1256	5.4504	5.1550	2.5126	3.0734	7.0225	6.7958	1.7689		7.7311	7.9308	2.5245	3.0874	2.5279	9.9972	9.2926	9.4601
H22	4.2420	5.2704	2.7995	6.6769	2.1702	7.8121	1.0977	9.1858	2.1798	4.4267	4.7675	5.1550	5.4504	3.1256	2.5761	6.7958	7.0225	3.0734	2.5126	7.9308	7.7311		1.7689	9.9972	9.4601	9.2926	2.5245	2.5279	3.0874
H23	4.2420	5.2704	2.7995	6.6769	2.1702	7.8121	1.0977	9.1858	2.1798	4.7675	4.4267	5.4504	5.1550	2.5761	3.1256	7.0225	6.7958	2.5126	3.0734	7.7311	7.9308	1.7689		9.9972	9.2926	9.4601	2.5245	3.0874	2.5279
H24	6.0819	4.7688	7.3456	3.5255	8.6515	2.1969	9.9239	1.0955	11.2188	6.2438	6.2438	4.9274	4.9274	7.4494	7.4494	3.7982	3.7982	8.7660	8.7660	2.5245	2.5245	9.9972	9.9972		1.7775	1.7775	12.1033	11.3288	11.3288
H25	5.2882	4.2613	6.6958	2.8185	7.8284	2.1859	9.2094	1.0957	10.3793	5.4672	5.1715	4.7868	4.4460	6.8147	7.0418	3.1415	2.5930	7.7500	7.9503	2.5279	3.0874	9.4601	9.2926	1.7775		1.7762	11.3288	10.4943	10.3429
H26	5.2882	4.2613	6.6958	2.8185	7.8284	2.1859	9.2094	1.0957	10.3793	5.1715	5.4672	4.4460	4.7868	7.0418	6.8147	2.5930	3.1415	7.9503	7.7500	3.0874	2.5279	9.2926	9.4601	1.7775	1.7762		11.3288	10.3429	10.4943
H27	6.0819	7.3456	4.7688	8.6515	3.5255	9.9239	2.1969	11.2188	1.0955	6.2438	6.2438	7.4494	7.4494	4.9274	4.9274	8.7660	8.7660	3.7982	3.7982	9.9972	9.9972	2.5245	2.5245	12.1033	11.3288	11.3288		1.7775	1.7775
H28	5.2882	6.6958	4.2613	7.8284	2.8185	9.2094	2.1859	10.3793	1.0957	5.1715	5.4672	6.8147	7.0418	4.7868	4.4460	7.7500	7.9503	3.1415	2.5930	9.4601	9.2926	2.5279	3.0874	11.3288	10.4943	10.3429	1.7775		1.7762
H29	5.2882	6.6958	4.2613	7.8284	2.8185	9.2094	2.1859	10.3793	1.0957	5.4672	5.1715	7.0418	6.8147	4.4460	4.7868	7.9503	7.7500	2.5930	3.1415	9.2926	9.4601	3.0874	2.5279	11.3288	10.3429	10.4943	1.7775	1.7762

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.642	C1	C2	H12	109.153
C1	C2	H13	109.153	C1	C3	C5	112.642
C1	C3	H14	109.153	C1	C3	H15	109.153
C2	C1	C3	112.663	C2	C1	H10	109.157
C2	C1	H11	109.157	C2	C4	C6	112.722
C2	C4	H16	109.174	C2	C4	H17	109.174
C3	C1	H10	109.157	C3	C1	H11	109.157
C3	C5	C7	112.722	C3	C5	H18	109.174
C3	C5	H19	109.174	C4	C2	H12	109.175
C4	C2	H13	109.175	C4	C6	C8	112.134
C4	C6	H20	108.963	C4	C6	H21	108.963
C5	C3	H14	109.175	C5	C3	H15	109.175
C5	C7	C9	112.134	C5	C7	H22	108.963
C5	C7	H23	108.963	C6	C4	H16	109.131
C6	C4	H17	109.131	C6	C8	H24	111.125
C6	C8	H25	110.241	C6	C8	H26	110.241
C7	C5	H14	96.301	C7	C5	H15	96.301
C7	C9	H27	111.125	C7	C9	H28	110.241
C7	C9	H29	110.241	C8	C6	H20	109.649
C8	C6	H21	109.649	C9	C7	H22	109.649
C9	C7	H23	109.649	H10	C1	H11	107.410
H12	C2	H13	107.405	H14	C3	H15	107.405
H16	C4	H17	107.367	H18	C5	H19	107.367
H20	C6	H21	107.362	H22	C7	H23	107.362
H24	C8	H25	108.430	H24	C8	H26	108.430
H25	C8	H26	108.295	H27	C9	H28	108.430
H27	C9	H29	108.430	H28	C9	H29	108.295

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: MP2=FULL/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=FULL/3-21G

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)