CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-286.156402
Energy at 298.15K	-286.172592
HF Energy	-285.787688
Nuclear repulsion energy	323.698448

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3763	3345	18.26
2	A	3576	3179	15.88
3	A	3521	3130	14.07
4	A	3517	3126	1.17
5	A	3513	3123	2.92
6	A	3511	3121	2.95
7	A	3502	3113	5.04
8	A	3424	3044	5.48
9	A	3402	3024	4.80
10	A	3401	3023	8.18
11	A	3400	3022	3.38
12	A	3399	3021	5.99
13	A	3387	3011	6.11
14	A	1916	1703	4.03
15	A	1733	1540	0.11
16	A	1724	1532	0.35
17	A	1720	1529	0.33
18	A	1713	1523	0.55
19	A	1712	1522	0.38
20	A	1606	1427	1.97
21	A	1575	1400	0.41
22	A	1571	1397	4.45
23	A	1566	1392	1.47
24	A	1543	1371	11.14
25	A	1525	1356	14.57
26	A	1483	1318	5.12
27	A	1444	1284	1.09
28	A	1426	1268	3.21
29	A	1420	1263	0.35
30	A	1368	1216	6.20
31	A	1350	1200	4.15
32	A	1286	1143	7.29
33	A	1259	1119	4.18
34	A	1217	1082	0.70
35	A	1206	1072	2.05
36	A	1168	1038	1.52
37	A	1151	1023	1.55
38	A	1117	993	37.18
39	A	1067	948	7.67
40	A	1037	922	3.54
41	A	992	882	5.00
42	A	981	872	1.46
43	A	941	836	1.19
44	A	884	786	0.09
45	A	863	767	1.35
46	A	580	516	1.92
47	A	474	421	0.78
48	A	470	418	1.03
49	A	427	379	0.03
50	A	346	308	17.05
51	A	326	290	1.38
52	A	287	255	34.22
53	A	226	201	2.90
54	A	151	135	0.36

Unscaled Zero Point Vibrational Energy (zpe) 46081.8 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 40962.1 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/STO-3G

A	B	C
0.13634	0.07066	0.05131

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.912	0.026	0.298
C2	1.215	-1.271	-0.223
C3	-0.297	-1.299	0.174
C4	-1.045	-0.025	-0.347
C5	-0.338	1.275	0.186
C6	1.172	1.303	-0.215
N7	-2.517	-0.129	0.028
H8	2.967	0.046	-0.035
H9	1.913	0.023	1.405
H10	1.304	-1.318	-1.325
H11	1.725	-2.163	0.188
H12	-0.784	-2.201	-0.240
H13	-0.388	-1.346	1.276
H14	-1.001	-0.015	-1.457
H15	-0.428	1.310	1.289
H16	-0.852	2.170	-0.217
H17	1.652	2.210	0.200
H18	1.256	1.358	-1.317
H19	-2.931	0.797	-0.280
H20	-2.525	-0.017	1.083

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.5625	2.5787	3.0271	2.5761	1.5624	4.4402	1.1065	1.1067	2.1931	2.2000	3.5383	2.8515	3.4012	2.8472	3.5352	2.2011	2.1937	4.9381	4.5060
C2	1.5625		1.5627	2.5836	3.0107	2.5747	3.9109	2.2002	2.1937	1.1067	1.1065	2.2045	2.1960	2.8302	3.4130	4.0138	3.5338	2.8481	4.6336	4.1549
C3	2.5787	1.5627		1.5665	2.5747	3.0128	2.5141	3.5360	2.8539	2.1930	2.1983	1.1059	1.1072	2.1917	2.8403	3.5346	4.0136	3.4192	3.3971	2.7268
C4	3.0271	2.5836	1.5665		1.5732	2.5876	1.5228	4.0249	3.4380	2.8541	3.5396	2.1943	2.1932	1.1112	2.2001	2.2073	3.5452	2.8544	2.0587	2.0576
C5	2.5761	3.0107	2.5747	1.5732		1.5624	2.5972	3.5335	2.8497	3.4211	4.0097	3.5308	2.8394	2.1922	1.1076	1.1074	2.1988	2.1922	2.6774	2.6935
C6	1.5624	2.5747	3.0128	2.5876	1.5624		3.9646	2.1992	2.1931	2.8493	3.5329	4.0131	3.4166	2.8290	2.1958	2.2011	1.1067	1.1068	4.1344	4.1339
N7	4.4402	3.9109	2.5141	1.5228	2.5972	3.9646		5.4875	4.6414	4.2246	4.7070	2.7147	2.7513	2.1258	2.8328	2.8495	4.7836	4.2727	1.0603	1.0603
H8	1.1065	2.2002	3.5360	4.0249	3.5335	2.1992	5.4875		1.7844	2.5078	2.5440	4.3774	3.8619	4.2158	3.8573	4.3734	2.5431	2.5089	5.9510	5.6049
H9	1.1067	2.1937	2.8539	3.4380	2.8497	2.1931	4.6414	1.7844		3.1016	2.5088	3.8635	2.6807	4.0844	2.6737	3.8576	2.5101	3.1017	5.1865	4.4496
H10	2.1931	1.1067	2.1930	2.8541	3.4211	2.8493	4.2246	2.5078	3.1016		1.7839	2.5136	3.1035	2.6507	4.0914	4.2468	3.8586	2.6761	4.8480	4.7065
H11	2.2000	1.1065	2.1983	3.5396	4.0097	3.5329	4.7070	2.5440	2.5088	1.7839		2.5453	2.5131	3.8405	4.2317	5.0572	4.3734	3.8579	5.5371	4.8441
H12	3.5383	2.2045	1.1059	2.1943	3.5308	4.0131	2.7147	4.3774	3.8635	2.5136	2.5453		1.7852	2.5112	3.8462	4.3716	5.0581	4.2412	3.6882	3.0907
H13	2.8515	2.1960	1.1072	2.1932	2.8394	3.4166	2.7513	3.8619	2.6807	3.1035	2.5131	1.7852		3.1011	2.6562	3.8479	4.2385	4.0912	3.6714	2.5238
H14	3.4012	2.8302	2.1917	1.1112	2.1922	2.8290	2.1258	4.2158	4.0844	2.6507	3.8405	2.5112	3.1011		3.1030	2.5169	3.8388	2.6455	2.4027	2.9620
H15	2.8472	3.4130	2.8403	2.2001	1.1076	2.1958	2.8328	3.8573	2.6737	4.0914	4.2317	3.8462	2.6562	3.1030		1.7858	2.5147	3.1032	2.9982	2.4897
H16	3.5352	4.0138	3.5346	2.2073	1.1074	2.2011	2.8495	4.3734	3.8576	4.2468	5.0572	4.3716	3.8479	2.5169	1.7858		2.5385	2.5116	2.4925	3.0448
H17	2.2011	3.5338	4.0136	3.5452	2.1988	1.1067	4.7836	2.5431	2.5101	3.8586	4.3734	5.0581	4.2385	3.8388	2.5147	2.5385		1.7841	4.8199	4.8149
H18	2.1937	2.8481	3.4192	2.8544	2.1922	1.1068	4.2727	2.5089	3.1017	2.6761	3.8579	4.2412	4.0912	2.6455	3.1032	2.5116	1.7841		4.3498	4.6841
H19	4.9381	4.6336	3.3971	2.0587	2.6774	4.1344	1.0603	5.9510	5.1865	4.8480	5.5371	3.6882	3.6714	2.4027	2.9982	2.4925	4.8199	4.3498		1.6380
H20	4.5060	4.1549	2.7268	2.0576	2.6935	4.1339	1.0603	5.6049	4.4496	4.7065	4.8441	3.0907	2.5238	2.9620	2.4897	3.0448	4.8149	4.6841	1.6380

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.201	C1	C2	H10	109.311
C1	C2	H11	109.848	C1	C6	C5	111.058
C1	C6	H17	109.936	C1	C6	H18	109.353
C2	C1	C6	110.963	C2	C1	H8	109.875
C2	C1	H9	109.358	C2	C3	C4	111.306
C2	C3	H12	110.223	C2	C3	H13	109.490
C3	C2	H10	109.283	C3	C2	H11	109.701
C3	C4	C5	110.175	C3	C4	N7	108.935
C3	C4	H14	108.680	C4	C3	H12	109.174
C4	C3	H13	109.022	C4	C5	C6	111.224
C4	C5	H15	109.070	C4	C5	H16	109.634
C4	N7	H19	104.252	C4	N7	H20	104.171
C5	C4	N7	114.036	C5	C4	H14	108.263
C5	C6	H17	109.753	C5	C6	H18	109.243
C6	C1	H8	109.798	C6	C1	H9	109.311
C6	C5	H15	109.471	C6	C5	H16	109.893
N7	C4	H14	106.574	H8	C1	H9	107.465
H10	C2	H11	107.415	H12	C3	H13	107.541
H15	C5	H16	107.467	H17	C6	H18	107.421
H19	N7	H20	101.142

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

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

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 C6H13N (cyclohexanamine)

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

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)