CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-291.141672
Energy at 298.15K	-291.158098
HF Energy	-291.141672
Nuclear repulsion energy	329.776512

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3540	3417	0.37
2	A	3460	3339	2.46
3	A	3092	2984	41.16
4	A	3083	2975	60.86
5	A	3078	2970	42.43
6	A	3077	2969	49.04
7	A	3062	2955	58.19
8	A	3025	2919	55.15
9	A	3022	2916	14.98
10	A	3020	2914	17.69
11	A	3014	2908	53.66
12	A	3004	2899	17.71
13	A	2998	2893	3.01
14	A	1641	1583	21.83
15	A	1478	1426	2.05
16	A	1459	1408	11.01
17	A	1457	1406	5.30
18	A	1454	1403	1.32
19	A	1447	1396	0.08
20	A	1414	1365	4.96
21	A	1378	1330	3.14
22	A	1374	1326	0.30
23	A	1369	1321	3.84
24	A	1358	1310	0.59
25	A	1349	1302	3.11
26	A	1315	1269	0.69
27	A	1293	1248	0.81
28	A	1277	1232	2.59
29	A	1275	1230	2.12
30	A	1221	1178	6.07
31	A	1195	1153	1.46
32	A	1143	1103	8.37
33	A	1127	1088	6.60
34	A	1098	1059	2.11
35	A	1068	1031	0.42
36	A	1054	1017	4.86
37	A	1047	1010	0.33
38	A	989	954	1.41
39	A	944	911	45.92
40	A	911	880	57.15
41	A	895	863	24.59
42	A	875	845	36.45
43	A	861	831	0.64
44	A	792	765	2.06
45	A	788	761	0.22
46	A	551	531	1.66
47	A	459	443	0.85
48	A	450	434	1.81
49	A	406	392	0.10
50	A	344	332	13.83
51	A	333	321	1.28
52	A	269	260	27.60
53	A	228	220	5.04
54	A	160	155	0.25

Unscaled Zero Point Vibrational Energy (zpe) 41009.9 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 39574.5 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 B3PW91/cc-pVDZ

A	B	C
0.14201	0.07347	0.05336

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.879	0.014	0.285
C2	1.180	-1.251	-0.215
C3	-0.302	-1.265	0.162
C4	-1.034	-0.014	-0.327
C5	-0.322	1.250	0.177
C6	1.161	1.273	-0.202
N7	-2.449	-0.106	0.029
H8	2.933	0.024	-0.040
H9	1.895	0.009	1.391
H10	1.275	-1.308	-1.315
H11	1.681	-2.150	0.183
H12	-0.808	-2.157	-0.240
H13	-0.399	-1.320	1.264
H14	-0.987	-0.010	-1.434
H15	-0.422	1.289	1.280
H16	-0.834	2.147	-0.214
H17	1.646	2.176	0.203
H18	1.253	1.341	-1.302
H19	-2.933	0.731	-0.301
H20	-2.532	-0.070	1.049

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		1.5295	2.5315	2.9768	2.5266	1.5293	4.3376	1.1028	1.1062	2.1615	2.1751	3.4943	2.8159	3.3423	2.8126	3.4872	2.1765	2.1616	4.9010	4.4779
C2	1.5295		1.5294	2.5390	2.9440	2.5247	3.8134	2.1748	2.1628	1.1061	1.1027	2.1849	2.1647	2.7793	3.3548	3.9505	3.4847	2.8125	4.5672	4.0957
C3	2.5315	1.5294		1.5294	2.5150	2.9518	2.4431	3.4882	2.8217	2.1614	2.1715	1.1016	1.1080	2.1420	2.7906	3.4733	3.9547	3.3693	3.3349	2.6811
C4	2.9768	2.5390	1.5294		1.5360	2.5472	1.4622	3.9775	3.3958	2.8258	3.4917	2.1570	2.1538	1.1077	2.1574	2.1729	3.5018	2.8314	2.0405	2.0347
C5	2.5266	2.9440	2.5150	1.5360		1.5303	2.5276	3.4849	2.8157	3.3649	3.9457	3.4670	2.7912	2.1511	1.1078	1.1045	2.1753	2.1625	2.7056	2.7180
C6	1.5293	2.5247	2.9518	2.5472	1.5303		3.8714	2.1744	2.1622	2.8134	3.4835	3.9553	3.3624	2.7891	2.1680	2.1779	1.1028	1.1062	4.1311	4.1237
N7	4.3376	3.8134	2.4431	1.4622	2.5276	3.8714		5.3842	4.5544	4.1380	4.6102	2.6402	2.6831	2.0700	2.7611	2.7830	4.6920	4.1919	1.0223	1.0237
H8	1.1028	2.1748	3.4882	3.9775	3.4849	2.1744	5.3842		1.7677	2.4794	2.5185	4.3350	3.8224	4.1609	3.8207	4.3278	2.5197	2.4802	5.9148	5.5735
H9	1.1062	2.1628	2.8217	3.3958	2.8157	2.1622	4.5544	1.7677		3.0727	2.4826	3.8287	2.6545	4.0359	2.6495	3.8205	2.4839	3.0725	5.1674	4.4415
H10	2.1615	1.1061	2.1614	2.8258	3.3649	2.8134	4.1380	2.4794	3.0727		1.7660	2.4937	3.0753	2.6112	4.0448	4.1953	3.8192	2.6494	4.7854	4.6497
H11	2.1751	1.1027	2.1715	3.4917	3.9457	3.4835	4.6102	2.5185	2.4826	1.7660		2.5245	2.4865	3.7830	4.1771	4.9944	4.3264	3.8180	5.4611	4.7775
H12	3.4943	2.1849	1.1016	2.1570	3.4670	3.9553	2.6402	4.3350	3.8287	2.4937	2.5245		1.7691	2.4630	3.7863	4.3043	5.0001	4.1970	3.5865	2.9984
H13	2.8159	2.1647	1.1080	2.1538	2.7912	3.3624	2.6831	3.8224	2.6545	3.0753	2.4865	1.7691		3.0558	2.6090	3.7935	4.1871	4.0491	3.6163	2.4816
H14	3.3423	2.7793	2.1420	1.1077	2.1511	2.7891	2.0700	4.1609	4.0359	2.6112	3.7830	2.4630	3.0558		3.0614	2.4830	3.7946	2.6197	2.3704	2.9243
H15	2.8126	3.3548	2.7906	2.1574	1.1078	2.1680	2.7611	3.8207	2.6495	4.0448	4.1771	3.7863	2.6090	3.0614		1.7711	2.4945	3.0780	3.0201	2.5208
H16	3.4872	3.9505	3.4733	2.1729	1.1045	2.1779	2.7830	4.3278	3.8205	4.1953	4.9944	4.3043	3.7935	2.4830	1.7711		2.5155	2.4879	2.5337	3.0643
H17	2.1765	3.4847	3.9547	3.5018	2.1753	1.1028	4.6920	2.5197	2.4839	3.8192	4.3264	5.0001	4.1871	3.7946	2.4945	2.5155		1.7663	4.8290	4.8186
H18	2.1616	2.8125	3.3693	2.8314	2.1625	1.1062	4.1919	2.4802	3.0725	2.6494	3.8180	4.1970	4.0491	2.6197	3.0780	2.4879	1.7663		4.3473	4.6737
H19	4.9010	4.5672	3.3349	2.0405	2.7056	4.1311	1.0223	5.9148	5.1674	4.7854	5.4611	3.5865	3.6163	2.3704	3.0201	2.5337	4.8290	4.3473		1.6200
H20	4.4779	4.0957	2.6811	2.0347	2.7180	4.1237	1.0237	5.5735	4.4415	4.6497	4.7775	2.9984	2.4816	2.9243	2.5208	3.0643	4.8186	4.6737	1.6200

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.702	C1	C2	H10	109.138
C1	C2	H11	110.399	C1	C6	C5	111.336
C1	C6	H17	110.519	C1	C6	H18	109.153
C2	C1	C6	111.259	C2	C1	H8	110.365
C2	C1	H9	109.231	C2	C3	C4	112.213
C2	C3	H12	111.249	C2	C3	H13	109.286
C3	C2	H10	109.142	C3	C2	H11	110.122
C3	C4	C5	110.261	C3	C4	N7	109.482
C3	C4	H14	107.557	C4	C3	H12	109.053
C4	C3	H13	108.447	C4	C5	C6	112.348
C4	C5	H15	108.295	C4	C5	H16	109.678
C4	N7	H19	109.145	C4	N7	H20	108.585
C5	C4	N7	114.905	C5	C4	H14	107.815
C5	C6	H17	110.347	C5	C6	H18	109.154
C6	C1	H8	110.353	C6	C1	H9	109.197
C6	C5	H15	109.489	C6	C5	H16	110.457
N7	C4	H14	106.499	H8	C1	H9	106.300
H10	C2	H11	106.172	H12	C3	H13	106.388
H15	C5	H16	106.373	H17	C6	H18	106.182
H19	N7	H20	104.707

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.050
2	C	-0.047
3	C	0.001
4	C	-0.079
5	C	-0.014
6	C	-0.050
7	N	-0.179
8	H	0.023
9	H	0.029
10	H	0.030
11	H	0.024
12	H	0.030
13	H	0.017
14	H	0.022
15	H	0.016
16	H	0.015
17	H	0.023
18	H	0.029
19	H	0.080
20	H	0.080

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

	x	y	z	Total
	0.419	1.020	0.441	1.188
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.096	-3.675	-1.519
y	-3.675	-45.949	-0.560
z	-1.519	-0.560	-44.189

Traceless
	x	y	z
x	-2.026	-3.675	-1.519
y	-3.675	-0.307	-0.560
z	-1.519	-0.560	2.333

Polar
3z²-r²	4.666
x²-y²	-1.146
xy	-3.675
xz	-1.519
yz	-0.560

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

	x	y	z
x	11.730	-0.205	-0.129
y	-0.205	10.781	-0.094
z	-0.129	-0.094	9.692

<r²> (average value of r²) Å²

<r²>	232.650
(<r²>)^1/2	15.253

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: B3PW91/cc-pVDZ

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: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)