CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-291.158290
Energy at 298.15K	-291.174459
HF Energy	-291.158290
Nuclear repulsion energy	327.294998

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 BLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3425	3415	1.31
2	A	3350	3340	4.58
3	A	2989	2980	45.25
4	A	2976	2968	89.57
5	A	2973	2964	58.92
6	A	2970	2961	56.85
7	A	2960	2951	68.65
8	A	2936	2928	64.72
9	A	2931	2922	6.94
10	A	2927	2918	42.58
11	A	2923	2914	10.84
12	A	2913	2904	13.40
13	A	2907	2898	2.57
14	A	1612	1608	21.91
15	A	1472	1468	1.52
16	A	1461	1456	9.11
17	A	1455	1451	3.23
18	A	1454	1450	0.96
19	A	1448	1443	0.57
20	A	1377	1373	3.03
21	A	1340	1336	2.25
22	A	1337	1333	2.67
23	A	1333	1329	0.53
24	A	1330	1326	1.76
25	A	1325	1321	1.24
26	A	1301	1297	0.59
27	A	1269	1265	1.50
28	A	1253	1249	2.66
29	A	1241	1237	0.86
30	A	1192	1188	2.94
31	A	1163	1159	1.73
32	A	1081	1077	4.66
33	A	1074	1070	5.05
34	A	1056	1053	0.85
35	A	1037	1034	0.02
36	A	1006	1003	5.88
37	A	997	994	3.24
38	A	951	948	4.07
39	A	904	901	3.81
40	A	879	877	66.71
41	A	857	854	3.21
42	A	836	833	85.02
43	A	814	812	11.55
44	A	769	767	0.29
45	A	752	750	2.83
46	A	538	536	1.15
47	A	448	447	0.79
48	A	439	437	1.60
49	A	396	395	0.23
50	A	332	331	9.94
51	A	322	321	0.82
52	A	243	242	19.50
53	A	215	215	13.16
54	A	155	155	0.21

Unscaled Zero Point Vibrational Energy (zpe) 39821.1 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 39701.6 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 BLYP/cc-pVTZ

A	B	C
0.13991	0.07203	0.05229

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.900	0.011	0.285
C2	1.190	-1.265	-0.214
C3	-0.308	-1.276	0.160
C4	-1.042	-0.011	-0.329
C5	-0.321	1.264	0.178
C6	1.177	1.284	-0.202
N7	-2.477	-0.102	0.033
H8	2.947	0.018	-0.049
H9	1.924	0.006	1.386
H10	1.289	-1.329	-1.309
H11	1.684	-2.159	0.193
H12	-0.807	-2.163	-0.251
H13	-0.409	-1.338	1.257
H14	-1.006	-0.006	-1.431
H15	-0.423	1.307	1.275
H16	-0.828	2.156	-0.219
H17	1.660	2.180	0.212
H18	1.272	1.359	-1.297
H19	-2.974	0.722	-0.314
H20	-2.572	-0.076	1.052

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		1.5433	2.5589	3.0053	2.5523	1.5430	4.3856	1.0988	1.1015	2.1700	2.1823	3.5132	2.8453	3.3746	2.8382	3.5066	2.1837	2.1705	4.9619	4.5385
C2	1.5433		1.5443	2.5629	2.9724	2.5498	3.8551	2.1817	2.1715	1.1014	1.0986	2.1903	2.1740	2.8091	3.3817	3.9720	3.5035	2.8398	4.6153	4.1441
C3	2.5589	1.5443		1.5422	2.5402	2.9820	2.4696	3.5089	2.8511	2.1707	2.1787	1.0973	1.1033	2.1524	2.8159	3.4917	3.9777	3.4001	3.3653	2.7134
C4	3.0053	2.5629	1.5422		1.5500	2.5724	1.4828	3.9985	3.4260	2.8512	3.5090	2.1656	2.1627	1.1023	2.1667	2.1800	3.5206	2.8576	2.0667	2.0625
C5	2.5523	2.9724	2.5402	1.5500		1.5454	2.5563	3.5047	2.8427	3.3949	3.9665	3.4874	2.8182	2.1607	1.1028	1.1000	2.1829	2.1726	2.7520	2.7618
C6	1.5430	2.5498	2.9820	2.5724	1.5454		3.9150	2.1816	2.1707	2.8402	3.5023	3.9777	3.3939	2.8177	2.1771	2.1862	1.0988	1.1015	4.1903	4.1807
N7	4.3856	3.8551	2.4696	1.4828	2.5563	3.9150		5.4256	4.6053	4.1818	4.6439	2.6670	2.7024	2.0774	2.7837	2.8070	4.7281	4.2373	1.0229	1.0238
H8	1.0988	2.1817	3.5089	3.9985	3.5047	2.1816	5.4256		1.7625	2.4798	2.5282	4.3464	3.8477	4.1873	3.8429	4.3414	2.5297	2.4816	5.9684	5.6286
H9	1.1015	2.1715	2.8511	3.4260	2.8427	2.1707	4.6053	1.7625		3.0739	2.4836	3.8528	2.6953	4.0643	2.6851	3.8432	2.4846	3.0741	5.2335	4.5093
H10	2.1700	1.1014	2.1707	2.8512	3.3949	2.8402	4.1818	2.4798	3.0739		1.7608	2.4922	3.0770	2.6518	4.0688	4.2202	3.8425	2.6875	4.8343	4.6961
H11	2.1823	1.0986	2.1787	3.5090	3.9665	3.5023	4.6439	2.5282	2.4836	1.7608		2.5304	2.4869	3.8087	4.1975	5.0092	4.3390	3.8418	5.4999	4.8155
H12	3.5132	2.1903	1.0973	2.1656	3.4874	3.9777	2.6670	4.3464	3.8528	2.4922	2.5304		1.7643	2.4668	3.8099	4.3184	5.0163	4.2211	3.6082	3.0274
H13	2.8453	2.1740	1.1033	2.1627	2.8182	3.3939	2.7024	3.8477	2.6953	3.0770	2.4869	1.7643		3.0589	2.6451	3.8159	4.2130	4.0765	3.6457	2.5130
H14	3.3746	2.8091	2.1524	1.1023	2.1607	2.8177	2.0774	4.1873	4.0643	2.6518	3.8087	2.4668	3.0589		3.0636	2.4839	3.8189	2.6585	2.3772	2.9364
H15	2.8382	3.3817	2.8159	2.1667	1.1028	2.1771	2.7837	3.8429	2.6851	4.0688	4.1975	3.8099	2.6451	3.0636		1.7659	2.4958	3.0802	3.0620	2.5659
H16	3.5066	3.9720	3.4917	2.1800	1.1000	2.1862	2.8070	4.3414	3.8432	4.2202	5.0092	4.3184	3.8159	2.4839	1.7659		2.5253	2.4910	2.5825	3.1046
H17	2.1837	3.5035	3.9777	3.5206	2.1829	1.0988	4.7281	2.5297	2.4846	3.8425	4.3390	5.0163	4.2130	3.8189	2.4958	2.5253		1.7612	4.8863	4.8690
H18	2.1705	2.8398	3.4001	2.8576	2.1726	1.1015	4.2373	2.4816	3.0741	2.6875	3.8418	4.2211	4.0765	2.6585	3.0802	2.4910	1.7612		4.4045	4.7277
H19	4.9619	4.6153	3.3653	2.0667	2.7520	4.1903	1.0229	5.9684	5.2335	4.8343	5.4999	3.6082	3.6457	2.3772	3.0620	2.5825	4.8863	4.4045		1.6318
H20	4.5385	4.1441	2.7134	2.0625	2.7618	4.1807	1.0238	5.6286	4.5093	4.6961	4.8155	3.0274	2.5130	2.9364	2.5659	3.1046	4.8690	4.7277	1.6318

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.943	C1	C2	H10	109.124
C1	C2	H11	110.254	C1	C6	C5	111.467
C1	C6	H17	110.372	C1	C6	H18	109.186
C2	C1	C6	111.412	C2	C1	H8	110.195
C2	C1	H9	109.239	C2	C3	C4	112.275
C2	C3	H12	110.891	C2	C3	H13	109.263
C3	C2	H10	109.119	C3	C2	H11	109.903
C3	C4	C5	110.473	C3	C4	N7	109.436
C3	C4	H14	107.803	C4	C3	H12	109.101
C4	C3	H13	108.536	C4	C5	C6	112.411
C4	C5	H15	108.348	C4	C5	H16	109.532
C4	N7	H19	109.770	C4	N7	H20	109.366
C5	C4	N7	114.876	C5	C4	H14	107.914
C5	C6	H17	110.142	C5	C6	H18	109.185
C6	C1	H8	110.206	C6	C1	H9	109.196
C6	C5	H15	109.457	C6	C5	H16	110.328
N7	C4	H14	106.014	H8	C1	H9	106.457
H10	C2	H11	106.329	H12	C3	H13	106.588
H15	C5	H16	106.575	H17	C6	H18	106.345
H19	N7	H20	105.743

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.131
2	C	-0.146
3	C	-0.121
4	C	0.046
5	C	-0.132
6	C	-0.148
7	N	-0.306
8	H	0.073
9	H	0.061
10	H	0.063
11	H	0.075
12	H	0.077
13	H	0.051
14	H	0.067
15	H	0.050
16	H	0.062
17	H	0.074
18	H	0.062
19	H	0.113
20	H	0.112

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

	x	y	z	Total
	0.521	0.974	0.386	1.170
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.780	-3.622	-1.369
y	-3.622	-47.361	-0.646
z	-1.369	-0.646	-45.356

Traceless
	x	y	z
x	-2.422	-3.622	-1.369
y	-3.622	-0.293	-0.646
z	-1.369	-0.646	2.714

Polar
3z²-r²	5.429
x²-y²	-1.419
xy	-3.622
xz	-1.369
yz	-0.646

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

	x	y	z
x	13.291	-0.153	-0.124
y	-0.153	12.130	-0.045
z	-0.124	-0.045	10.629

<r²> (average value of r²) Å²

<r²>	237.274
(<r²>)^1/2	15.404

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: BLYP/cc-pVTZ

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: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)