CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-51.626667
Energy at 298.15K	-51.642851
HF Energy	-51.626667
Nuclear repulsion energy	183.027414

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3532	3410	1.57
2	A	3445	3327	4.10
3	A	3087	2981	129.10
4	A	3076	2971	99.50
5	A	3066	2961	35.70
6	A	3061	2956	70.66
7	A	3051	2946	95.10
8	A	3024	2921	72.36
9	A	3022	2918	4.79
10	A	3020	2916	27.50
11	A	3019	2915	34.87
12	A	3007	2904	20.95
13	A	3002	2899	31.75
14	A	1671	1614	23.76
15	A	1508	1456	1.65
16	A	1491	1440	8.88
17	A	1489	1438	7.42
18	A	1485	1434	2.64
19	A	1477	1427	0.22
20	A	1417	1368	6.25
21	A	1380	1332	3.62
22	A	1376	1329	0.53
23	A	1375	1327	2.45
24	A	1358	1311	1.03
25	A	1349	1302	3.22
26	A	1317	1271	1.23
27	A	1285	1241	1.08
28	A	1272	1228	0.75
29	A	1269	1225	4.21
30	A	1214	1172	6.08
31	A	1184	1144	1.21
32	A	1113	1075	4.52
33	A	1109	1071	12.24
34	A	1080	1043	0.60
35	A	1061	1024	0.48
36	A	1037	1002	8.76
37	A	1027	992	0.78
38	A	968	934	2.52
39	A	931	899	94.57
40	A	894	863	62.49
41	A	861	832	8.24
42	A	856	827	11.65
43	A	834	805	2.37
44	A	773	747	0.25
45	A	771	745	2.45
46	A	534	516	1.80
47	A	446	431	1.26
48	A	437	422	2.18
49	A	393	380	0.21
50	A	333	322	15.76
51	A	323	312	1.68
52	A	261	252	39.32
53	A	220	212	8.00
54	A	155	150	0.34

Unscaled Zero Point Vibrational Energy (zpe) 40870.5 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 39468.6 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/CEP-31G*

A	B	C
0.13897	0.07183	0.05218

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.901	0.016	0.293
C2	1.196	-1.266	-0.219
C3	-0.306	-1.281	0.164
C4	-1.042	-0.016	-0.337
C5	-0.328	1.263	0.181
C6	1.174	1.289	-0.209
N7	-2.480	-0.106	0.033
H8	2.958	0.027	-0.032
H9	1.907	0.012	1.400
H10	1.291	-1.317	-1.321
H11	1.697	-2.164	0.185
H12	-0.806	-2.175	-0.247
H13	-0.404	-1.336	1.267
H14	-1.002	-0.012	-1.444
H15	-0.422	1.297	1.286
H16	-0.840	2.162	-0.213
H17	1.657	2.195	0.200
H18	1.264	1.351	-1.310
H19	-2.962	0.737	-0.302
H20	-2.551	-0.070	1.057

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		1.5500	2.5639	3.0100	2.5565	1.5498	4.3907	1.1051	1.1072	2.1807	2.1927	3.5247	2.8443	3.3832	2.8324	3.5177	2.1943	2.1812	4.9520	4.5186
C2	1.5500		1.5508	2.5660	2.9796	2.5551	3.8634	2.1928	2.1818	1.1069	1.1050	2.1995	2.1853	2.8111	3.3841	3.9867	3.5163	2.8353	4.6160	4.1357
C3	2.5639	1.5508		1.5471	2.5447	2.9897	2.4750	3.5218	2.8458	2.1814	2.1888	1.1035	1.1089	2.1634	2.8145	3.5046	3.9928	3.4008	3.3680	2.7029
C4	3.0100	2.5660	1.5471		1.5542	2.5748	1.4879	4.0112	3.4227	2.8465	3.5193	2.1733	2.1735	1.1070	2.1782	2.1908	3.5304	2.8512	2.0627	2.0561
C5	2.5565	2.9796	2.5447	1.5542		1.5515	2.5549	3.5165	2.8362	3.3964	3.9805	3.4975	2.8178	2.1730	1.1087	1.1069	2.1930	2.1829	2.7291	2.7367
C6	1.5498	2.5551	2.9897	2.5748	1.5515		3.9184	2.1923	2.1812	2.8364	3.5150	3.9903	3.3998	2.8201	2.1859	2.1947	1.1051	1.1070	4.1732	4.1626
N7	4.3907	3.8634	2.4750	1.4879	2.5549	3.9184		5.4396	4.5965	4.1861	4.6589	2.6762	2.7108	2.0916	2.7881	2.8090	4.7369	4.2356	1.0267	1.0273
H8	1.1051	2.1928	3.5218	4.0112	3.5165	2.1923	5.4396		1.7762	2.4992	2.5375	4.3659	3.8527	4.2038	3.8429	4.3601	2.5383	2.5009	5.9677	5.6163
H9	1.1072	2.1818	2.8458	3.4227	2.8362	2.1812	4.5965	1.7762		3.0905	2.5016	3.8547	2.6783	4.0682	2.6622	3.8430	2.5033	3.0906	5.2082	4.4721
H10	2.1807	1.1069	2.1814	2.8465	3.3964	2.8364	4.1861	2.4992	3.0905		1.7745	2.5073	3.0939	2.6412	4.0699	4.2277	3.8450	2.6679	4.8317	4.6879
H11	2.1927	1.1050	2.1888	3.5193	3.9805	3.5150	4.6589	2.5375	2.5016	1.7745		2.5399	2.5039	3.8164	4.2050	5.0306	4.3593	3.8439	5.5095	4.8158
H12	3.5247	2.1995	1.1035	2.1733	3.4975	3.9903	2.6762	4.3659	3.8547	2.5073	2.5399		1.7779	2.4791	3.8151	4.3368	5.0363	4.2240	3.6233	3.0294
H13	2.8443	2.1853	1.1089	2.1735	2.8178	3.3998	2.7108	3.8527	2.6783	3.0939	2.5039	1.7779		3.0757	2.6334	3.8228	4.2252	4.0793	3.6473	2.5017
H14	3.3832	2.8111	2.1634	1.1070	2.1730	2.8201	2.0916	4.2038	4.0682	2.6412	3.8164	2.4791	3.0757		3.0824	2.5036	3.8271	2.6472	2.3888	2.9427
H15	2.8324	3.3841	2.8145	2.1782	1.1087	2.1859	2.7881	3.8429	2.6622	4.0699	4.2050	3.8151	2.6334	3.0824		1.7796	2.5111	3.0954	3.0472	2.5412
H16	3.5177	3.9867	3.5046	2.1908	1.1069	2.1947	2.8090	4.3601	3.8430	4.2277	5.0306	4.3368	3.8228	2.5036	1.7796		2.5317	2.5077	2.5571	3.0859
H17	2.1943	3.5163	3.9928	3.5304	2.1930	1.1051	4.7369	2.5383	2.5033	3.8450	4.3593	5.0363	4.2252	3.8271	2.5111	2.5317		1.7749	4.8697	4.8558
H18	2.1812	2.8353	3.4008	2.8512	2.1829	1.1070	4.2356	2.5009	3.0906	2.6679	3.8439	4.2240	4.0793	2.6472	3.0954	2.5077	1.7749		4.3871	4.7094
H19	4.9520	4.6160	3.3680	2.0627	2.7291	4.1732	1.0267	5.9677	5.2082	4.8317	5.5095	3.6233	3.6473	2.3888	3.0472	2.5571	4.8697	4.3871		1.6333
H20	4.5186	4.1357	2.7029	2.0561	2.7367	4.1626	1.0273	5.6163	4.4721	4.6879	4.8158	3.0294	2.5017	2.9427	2.5412	3.0859	4.8558	4.7094	1.6333

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.549	C1	C2	H10	109.186
C1	C2	H11	110.225	C1	C6	C5	111.041
C1	C6	H17	110.353	C1	C6	H18	109.234
C2	C1	C6	111.027	C2	C1	H8	110.224
C2	C1	H9	109.258	C2	C3	C4	111.846
C2	C3	H12	110.796	C2	C3	H13	109.373
C3	C2	H10	109.184	C3	C2	H11	109.872
C3	C4	C5	110.273	C3	C4	N7	109.250
C3	C4	H14	108.048	C4	C3	H12	109.008
C4	C3	H13	108.718	C4	C5	C6	111.999
C4	C5	H15	108.602	C4	C5	H16	109.676
C4	N7	H19	108.838	C4	N7	H20	108.261
C5	C4	N7	114.227	C5	C4	H14	108.309
C5	C6	H17	110.142	C5	C6	H18	109.252
C6	C1	H8	110.199	C6	C1	H9	109.218
C6	C5	H15	109.380	C6	C5	H16	110.166
N7	C4	H14	106.495	H8	C1	H9	106.813
H10	C2	H11	106.694	H12	C3	H13	106.956
H15	C5	H16	106.870	H17	C6	H18	106.711
H19	N7	H20	105.336

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.302
2	C	-0.256
3	C	-0.298
4	C	-0.143
5	C	-0.299
6	C	-0.272
7	N	-0.469
8	H	0.170
9	H	0.115
10	H	0.115
11	H	0.166
12	H	0.180
13	H	0.103
14	H	0.143
15	H	0.116
16	H	0.153
17	H	0.166
18	H	0.116
19	H	0.253
20	H	0.242

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

	x	y	z	Total
	0.700	1.218	0.512	1.495
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.033	-4.387	-1.765
y	-4.387	-45.721	-0.646
z	-1.765	-0.646	-43.109

Traceless
	x	y	z
x	-3.618	-4.387	-1.765
y	-4.387	-0.150	-0.646
z	-1.765	-0.646	3.767

Polar
3z²-r²	7.535
x²-y²	-2.312
xy	-4.387
xz	-1.765
yz	-0.646

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

	x	y	z
x	11.540	-0.130	-0.091
y	-0.130	10.283	-0.115
z	-0.091	-0.115	8.889

<r²> (average value of r²) Å²

<r²>	195.455
(<r²>)^1/2	13.981

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: B3LYP/CEP-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/CEP-31G*

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)