CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-291.147637
Energy at 298.15K	-291.163967
HF Energy	-291.147637
Nuclear repulsion energy	327.885148

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 B3LYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3627	3489	0.15
2	A	3511	3377	1.25
3	A	3095	2977	48.99
4	A	3078	2961	99.38
5	A	3070	2954	51.18
6	A	3069	2952	54.77
7	A	3060	2944	70.71
8	A	3024	2909	85.61
9	A	3019	2905	13.04
10	A	3018	2903	18.28
11	A	3016	2902	9.86
12	A	3005	2891	16.89
13	A	3000	2886	12.09
14	A	1703	1638	32.38
15	A	1549	1490	2.20
16	A	1542	1483	12.14
17	A	1534	1476	3.40
18	A	1533	1475	1.43
19	A	1528	1470	1.07
20	A	1438	1384	3.74
21	A	1408	1355	1.69
22	A	1405	1352	3.09
23	A	1396	1343	0.67
24	A	1392	1339	0.60
25	A	1387	1335	2.25
26	A	1371	1318	0.53
27	A	1324	1274	1.75
28	A	1310	1261	2.32
29	A	1297	1248	1.62
30	A	1246	1199	1.99
31	A	1218	1172	1.68
32	A	1143	1100	15.46
33	A	1122	1079	2.08
34	A	1113	1071	2.62
35	A	1095	1053	0.75
36	A	1057	1017	1.17
37	A	1053	1013	6.56
38	A	1005	967	1.82
39	A	950	914	1.20
40	A	911	877	11.82
41	A	898	864	1.74
42	A	856	824	0.80
43	A	813	782	1.94
44	A	791	761	2.60
45	A	644	620	271.71
46	A	562	540	2.00
47	A	466	448	2.02
48	A	457	440	5.21
49	A	413	398	0.16
50	A	345	332	16.09
51	A	331	319	1.95
52	A	247	238	25.49
53	A	219	211	22.68
54	A	158	152	0.25

Unscaled Zero Point Vibrational Energy (zpe) 41412.0 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 39838.3 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 B3LYP/6-31G

A	B	C
0.14042	0.07234	0.05256

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.896	0.003	0.288
C2	1.182	-1.266	-0.220
C3	-0.313	-1.271	0.158
C4	-1.039	-0.003	-0.330
C5	-0.311	1.266	0.183
C6	1.182	1.278	-0.202
N7	-2.458	-0.076	0.041
H8	2.944	0.004	-0.038
H9	1.908	-0.004	1.389
H10	1.277	-1.319	-1.315
H11	1.672	-2.164	0.179
H12	-0.821	-2.151	-0.253
H13	-0.410	-1.330	1.255
H14	-1.001	0.006	-1.430
H15	-0.408	1.299	1.280
H16	-0.816	2.161	-0.207
H17	1.673	2.172	0.206
H18	1.273	1.344	-1.298
H19	-3.041	0.648	-0.365
H20	-2.620	-0.170	1.040

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		1.5421	2.5533	2.9994	2.5453	1.5417	4.3620	1.0980	1.1008	2.1679	2.1807	3.5088	2.8340	3.3683	2.8241	3.5014	2.1819	2.1683	5.0215	4.5817
C2	1.5421		1.5420	2.5576	2.9671	2.5444	3.8387	2.1802	2.1699	1.1008	1.0979	2.1896	2.1714	2.8017	3.3706	3.9672	3.4987	2.8253	4.6386	4.1527
C3	2.5533	1.5420		1.5407	2.5370	2.9772	2.4583	3.5036	2.8380	2.1681	2.1771	1.0959	1.1028	2.1512	2.8061	3.4878	3.9745	3.3871	3.3760	2.7042
C4	2.9994	2.5576	1.5407		1.5500	2.5673	1.4689	3.9940	3.4121	2.8398	3.5045	2.1603	2.1610	1.1009	2.1648	2.1786	3.5168	2.8452	2.1052	2.0986
C5	2.5453	2.9671	2.5370	1.5500		1.5426	2.5360	3.4985	2.8273	3.3833	3.9620	3.4818	2.8104	2.1601	1.1019	1.0993	2.1810	2.1701	2.8518	2.8508
C6	1.5417	2.5444	2.9772	2.5673	1.5426		3.8920	2.1804	2.1688	2.8266	3.4975	3.9713	3.3859	2.8093	2.1748	2.1849	1.0979	1.1010	4.2729	4.2544
N7	4.3620	3.8387	2.4583	1.4689	2.5360	3.8920		5.4038	4.5705	4.1634	4.6303	2.6591	2.6907	2.0726	2.7622	2.7862	4.7058	4.2110	1.0145	1.0157
H8	1.0980	2.1802	3.5036	3.9940	3.4985	2.1804	5.4038		1.7637	2.4820	2.5230	4.3436	3.8351	4.1836	3.8284	4.3384	2.5247	2.4845	6.0284	5.6708
H9	1.1008	2.1699	2.8380	3.4121	2.8273	2.1688	4.5705	1.7637		3.0722	2.4865	3.8410	2.6746	4.0512	2.6605	3.8286	2.4878	3.0722	5.2912	4.5453
H10	2.1679	1.1008	2.1681	2.8398	3.3833	2.8266	4.1634	2.4820	3.0722		1.7619	2.4940	3.0746	2.6375	4.0533	4.2090	3.8276	2.6623	4.8384	4.6959
H11	2.1807	1.0979	2.1771	3.5045	3.9620	3.4975	4.6303	2.5230	2.4865	1.7619		2.5306	2.4881	3.8008	4.1874	5.0046	4.3354	3.8267	5.5152	4.8107
H12	3.5088	2.1896	1.0959	2.1603	3.4818	3.9713	2.6591	4.3436	3.8410	2.4940	2.5306		1.7655	2.4636	3.7979	4.3118	5.0110	4.2055	3.5739	2.9719
H13	2.8340	2.1714	1.1028	2.1610	2.8104	3.3859	2.6907	3.8351	2.6746	3.0746	2.4881	1.7655		3.0571	2.6295	3.8066	4.2075	4.0622	3.6686	2.5053
H14	3.3683	2.8017	2.1512	1.1009	2.1601	2.8093	2.0726	4.1836	4.0512	2.6375	3.8008	2.4636	3.0571		3.0612	2.4847	3.8097	2.6416	2.3888	2.9585
H15	2.8241	3.3706	2.8061	2.1648	1.1019	2.1748	2.7622	3.8284	2.6605	4.0533	4.1874	3.7979	2.6295	3.0612		1.7667	2.4993	3.0784	3.1721	2.6664
H16	3.5014	3.9672	3.4878	2.1786	1.0993	2.1849	2.7862	4.3384	3.8286	4.2090	5.0046	4.3118	3.8066	2.4847	1.7667		2.5229	2.4946	2.6948	3.2003
H17	2.1819	3.4987	3.9745	3.5168	2.1810	1.0979	4.7058	2.5247	2.4878	3.8276	4.3354	5.0110	4.2075	3.8097	2.4993	2.5229		1.7622	4.9863	4.9607
H18	2.1683	2.8253	3.3871	2.8452	2.1701	1.1010	4.2110	2.4845	3.0722	2.6623	3.8267	4.2055	4.0622	2.6416	3.0784	2.4946	1.7622		4.4678	4.7868
H19	5.0215	4.6386	3.3760	2.1052	2.8518	4.2729	1.0145	6.0284	5.2912	4.8384	5.5152	3.5739	3.6686	2.3888	3.1721	2.6948	4.9863	4.4678		1.6793
H20	4.5817	4.1527	2.7042	2.0986	2.8508	4.2544	1.0157	5.6708	4.5453	4.6959	4.8107	2.9719	2.5053	2.9585	2.6664	3.2003	4.9607	4.7868	1.6793

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.763	C1	C2	H10	109.081
C1	C2	H11	110.250	C1	C6	C5	111.230
C1	C6	H17	110.376	C1	C6	H18	109.131
C2	C1	C6	111.196	C2	C1	H8	110.202
C2	C1	H9	109.232	C2	C3	C4	112.124
C2	C3	H12	111.082	C2	C3	H13	109.240
C3	C2	H10	109.105	C3	C2	H11	109.973
C3	C4	C5	110.337	C3	C4	N7	109.512
C3	C4	H14	107.883	C4	C3	H12	108.867
C4	C3	H13	108.528	C4	C5	C6	112.226
C4	C5	H15	108.245	C4	C5	H16	109.458
C4	N7	H19	114.687	C4	N7	H20	114.030
C5	C4	N7	114.263	C5	C4	H14	107.948
C5	C6	H17	110.237	C5	C6	H18	109.211
C6	C1	H8	110.252	C6	C1	H9	109.182
C6	C5	H15	109.516	C6	C5	H16	110.463
N7	C4	H14	106.638	H8	C1	H9	106.660
H10	C2	H11	106.518	H12	C3	H13	106.827
H15	C5	H16	106.758	H17	C6	H18	106.531
H19	N7	H20	111.609

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.240
2	C	-0.246
3	C	-0.223
4	C	0.020
5	C	-0.234
6	C	-0.244
7	N	-0.689
8	H	0.121
9	H	0.120
10	H	0.121
11	H	0.122
12	H	0.139
13	H	0.108
14	H	0.124
15	H	0.109
16	H	0.111
17	H	0.121
18	H	0.120
19	H	0.272
20	H	0.269

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.319	1.049	0.496	1.203
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.534	-3.903	-1.725
y	-3.903	-46.370	-0.866
z	-1.725	-0.866	-44.292

Traceless
	x	y	z
x	-1.203	-3.903	-1.725
y	-3.903	-0.958	-0.866
z	-1.725	-0.866	2.160

Polar
3z²-r²	4.320
x²-y²	-0.163
xy	-3.903
xz	-1.725
yz	-0.866

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.002	-0.191	-0.112
y	-0.191	9.865	-0.191
z	-0.112	-0.191	9.138

<r²> (average value of r²) Å²

<r²>	235.761
(<r²>)^1/2	15.355

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: B3LYP/6-31G

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: B3LYP/6-31G

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)