CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/3-21G*

	hartrees
Energy at 0K	-288.295098
Energy at 298.15K	-288.311605
HF Energy	-287.628824
Nuclear repulsion energy	327.266228

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	A	3495	3313	2.24
2	A	3392	3216	3.37
3	A	3139	2975	39.66
4	A	3127	2965	52.05
5	A	3118	2956	20.08
6	A	3114	2952	33.91
7	A	3105	2944	41.86
8	A	3078	2918	26.01
9	A	3070	2911	13.16
10	A	3069	2910	17.50
11	A	3068	2909	14.61
12	A	3058	2899	12.47
13	A	3052	2893	20.20
14	A	1748	1657	20.16
15	A	1594	1511	2.01
16	A	1588	1505	15.26
17	A	1579	1497	2.64
18	A	1578	1496	1.58
19	A	1574	1492	1.10
20	A	1455	1379	2.46
21	A	1430	1355	0.96
22	A	1425	1351	0.64
23	A	1423	1349	0.91
24	A	1418	1345	0.81
25	A	1414	1341	2.41
26	A	1392	1319	0.49
27	A	1358	1287	1.60
28	A	1340	1270	2.00
29	A	1318	1250	0.81
30	A	1268	1202	1.18
31	A	1242	1177	2.40
32	A	1152	1092	2.35
33	A	1149	1089	1.64
34	A	1128	1070	6.39
35	A	1087	1031	0.06
36	A	1064	1008	4.18
37	A	1050	996	1.30
38	A	1006	954	9.41
39	A	967	917	2.05
40	A	915	867	11.65
41	A	901	854	17.35
42	A	850	806	35.01
43	A	831	788	117.28
44	A	816	774	19.87
45	A	784	743	23.10
46	A	559	530	1.68
47	A	464	440	1.65
48	A	459	435	1.94
49	A	417	395	0.19
50	A	343	325	15.97
51	A	335	318	5.68
52	A	282	267	42.97
53	A	231	219	5.32
54	A	162	154	0.33

Unscaled Zero Point Vibrational Energy (zpe) 41990.2 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 39806.7 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
0.13992	0.07204	0.05250

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

Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.895	0.006	0.302
C2	1.187	-1.267	-0.230
C3	-0.310	-1.272	0.170
C4	-1.031	-0.006	-0.341
C5	-0.316	1.265	0.188
C6	1.181	1.281	-0.215
N7	-2.477	-0.098	0.036
H8	2.949	0.011	-0.006
H9	1.866	-0.000	1.401
H10	1.265	-1.287	-1.326
H11	1.683	-2.166	0.156
H12	-0.827	-2.152	-0.229
H13	-0.391	-1.298	1.267
H14	-0.985	-0.001	-1.438
H15	-0.398	1.269	1.286
H16	-0.827	2.160	-0.193
H17	1.671	2.180	0.180
H18	1.256	1.313	-1.311
H19	-3.000	0.697	-0.347
H20	-2.566	-0.086	1.059

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		1.5507	2.5526	2.9960	2.5471	1.5503	4.3813	1.0975	1.0988	2.1724	2.1878	3.5144	2.8033	3.3654	2.7965	3.5067	2.1888	2.1723	4.9866	4.5263
C2	1.5507		1.5501	2.5538	2.9739	2.5479	3.8552	2.1875	2.1733	1.0988	1.0973	2.2004	2.1757	2.7896	3.3529	3.9751	3.5046	2.7978	4.6268	4.1410
C3	2.5526	1.5501		1.5434	2.5368	2.9817	2.4677	3.5068	2.8050	2.1722	2.1849	1.0954	1.1006	2.1578	2.7770	3.4894	3.9803	3.3658	3.3734	2.6997
C4	2.9960	2.5538	1.5434		1.5510	2.5623	1.4969	3.9937	3.3797	2.8075	3.5042	2.1582	2.1591	1.0985	2.1616	2.1804	3.5144	2.8130	2.0912	2.0792
C5	2.5471	2.9739	2.5368	1.5510		1.5507	2.5588	3.5027	2.7982	3.3619	3.9713	3.4796	2.7813	2.1667	1.1004	1.0991	2.1880	2.1732	2.7953	2.7650
C6	1.5503	2.5479	2.9817	2.5623	1.5507		3.9171	2.1867	2.1727	2.7990	3.5036	3.9772	3.3643	2.7985	2.1781	2.1924	1.0973	1.0990	4.2241	4.1874
N7	4.3813	3.8552	2.4677	1.4969	2.5588	3.9171		5.4266	4.5526	4.1557	4.6473	2.6476	2.7025	2.0997	2.7842	2.8051	4.7343	4.2120	1.0260	1.0268
H8	1.0975	2.1875	3.5068	3.9937	3.5027	2.1867	5.4266		1.7751	2.5022	2.5236	4.3571	3.8062	4.1865	3.8012	4.3488	2.5241	2.5026	5.9982	5.6177
H9	1.0988	2.1733	2.8050	3.3797	2.7982	2.1727	4.5526	1.7751		3.0741	2.5051	3.8127	2.6067	4.0231	2.5976	3.8024	2.5063	3.0738	5.2170	4.4459
H10	2.1724	1.0988	2.1722	2.8075	3.3619	2.7990	4.1557	2.5022	3.0741		1.7733	2.5158	3.0767	2.5940	4.0147	4.1880	3.8012	2.5996	4.8049	4.6702
H11	2.1878	1.0973	2.1849	3.5042	3.9713	3.5036	4.6473	2.5236	2.5051	1.7733		2.5397	2.5083	3.7882	4.1727	5.0140	4.3465	3.7999	5.5124	4.8170
H12	3.5144	2.2004	1.0954	2.1582	3.4796	3.9772	2.6476	4.3571	3.8127	2.5158	2.5397		1.7768	2.4726	3.7660	4.3116	5.0173	4.1852	3.5849	2.9921
H13	2.8033	2.1757	1.1006	2.1591	2.7813	3.3643	2.7025	3.8062	2.6067	3.0767	2.5083	1.7768		3.0582	2.5673	3.7784	4.1869	4.0219	3.6593	2.4988
H14	3.3654	2.7896	2.1578	1.0985	2.1667	2.7985	2.0997	4.1865	4.0231	2.5940	3.7882	2.4726	3.0582		3.0623	2.4986	3.7986	2.6012	2.3958	2.9571
H15	2.7965	3.3529	2.7770	2.1616	1.1004	2.1781	2.7842	3.8012	2.5976	4.0147	4.1727	3.7660	2.5673	3.0623		1.7788	2.5164	3.0789	3.1251	2.5671
H16	3.5067	3.9751	3.4894	2.1804	1.0991	2.1924	2.8051	4.3488	3.8024	4.1880	5.0140	4.3116	3.7784	2.4986	1.7788		2.5265	2.5118	2.6239	3.1037
H17	2.1888	3.5046	3.9803	3.5144	2.1880	1.0973	4.7343	2.5241	2.5063	3.8012	4.3465	5.0173	4.1869	3.7986	2.5164	2.5265		1.7738	4.9295	4.8849
H18	2.1723	2.7978	3.3658	2.8130	2.1732	1.0990	4.2120	2.5026	3.0738	2.5996	3.7999	4.1852	4.0219	2.6012	3.0789	2.5118	1.7738		4.4078	4.7102
H19	4.9866	4.6268	3.3734	2.0912	2.7953	4.2241	1.0260	5.9982	5.2170	4.8049	5.5124	3.5849	3.6593	2.3958	3.1251	2.6239	4.9295	4.4078		1.6665
H20	4.5263	4.1410	2.6997	2.0792	2.7650	4.1874	1.0268	5.6177	4.4459	4.6702	4.8170	2.9921	2.4988	2.9571	2.5671	3.1037	4.8849	4.7102	1.6665

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.816	C1	C2	H10	108.961
C1	C2	H11	110.243	C1	C6	C5	110.449
C1	C6	H17	110.357	C1	C6	H18	108.966
C2	C1	C6	110.499	C2	C1	H8	110.208
C2	C1	H9	109.034	C2	C3	C4	111.289
C2	C3	H12	111.397	C2	C3	H13	109.155
C3	C2	H10	108.988	C3	C2	H11	110.062
C3	C4	C5	110.131	C3	C4	N7	108.508
C3	C4	H14	108.349	C4	C3	H12	108.548
C4	C3	H13	108.330	C4	C5	C6	111.402
C4	C5	H15	108.023	C4	C5	H16	109.541
C4	N7	H19	110.580	C4	N7	H20	109.541
C5	C4	N7	114.164	C5	C4	H14	108.513
C5	C6	H17	110.265	C5	C6	H18	109.013
C6	C1	H8	110.177	C6	C1	H9	109.015
C6	C5	H15	109.320	C6	C5	H16	110.510
N7	C4	H14	106.991	H8	C1	H9	107.849
H10	C2	H11	107.699	H12	C3	H13	108.018
H15	C5	H16	107.947	H17	C6	H18	107.726
H19	N7	H20	108.550

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

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 C6H13N (cyclohexanamine)

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

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)