CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-291.171977
Energy at 298.15K	-291.188435
HF Energy	-291.171977
Nuclear repulsion energy	330.036519

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 wB97X-D/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3635	3462	0.59
2	A	3539	3371	0.84
3	A	3122	2974	38.38
4	A	3111	2963	63.72
5	A	3106	2959	49.09
6	A	3101	2954	60.21
7	A	3090	2944	62.81
8	A	3048	2904	84.28
9	A	3046	2901	35.02
10	A	3043	2898	31.05
11	A	3041	2897	4.71
12	A	3027	2884	21.72
13	A	3023	2880	15.85
14	A	1671	1592	42.96
15	A	1516	1444	1.58
16	A	1504	1433	14.41
17	A	1499	1428	6.73
18	A	1492	1421	2.73
19	A	1488	1418	0.84
20	A	1434	1366	6.81
21	A	1402	1335	1.87
22	A	1393	1327	2.19
23	A	1388	1322	2.35
24	A	1380	1314	0.36
25	A	1370	1305	1.27
26	A	1344	1281	0.72
27	A	1310	1248	0.82
28	A	1298	1237	0.61
29	A	1293	1232	2.98
30	A	1237	1178	3.20
31	A	1208	1151	1.20
32	A	1151	1097	17.11
33	A	1133	1079	4.43
34	A	1107	1054	0.66
35	A	1087	1035	0.63
36	A	1061	1010	6.08
37	A	1053	1003	0.21
38	A	998	951	1.48
39	A	944	899	6.58
40	A	914	871	27.37
41	A	897	854	6.17
42	A	861	820	1.76
43	A	850	809	141.88
44	A	802	764	0.96
45	A	794	756	6.39
46	A	559	533	0.99
47	A	468	446	1.62
48	A	456	434	2.26
49	A	412	392	0.11
50	A	350	333	13.13
51	A	337	321	1.30
52	A	252	240	26.29
53	A	228	217	19.50
54	A	156	149	0.34

Unscaled Zero Point Vibrational Energy (zpe) 41511.8 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 39544.1 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 wB97X-D/cc-pVDZ

A	B	C
0.14210	0.07351	0.05338

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.881	0.017	0.288
C2	1.186	-1.252	-0.216
C3	-0.300	-1.268	0.160
C4	-1.031	-0.014	-0.328
C5	-0.324	1.252	0.179
C6	1.160	1.275	-0.205
N7	-2.451	-0.102	0.031
H8	2.929	0.029	-0.030
H9	1.885	0.012	1.387
H10	1.280	-1.303	-1.310
H11	1.683	-2.144	0.181
H12	-0.798	-2.154	-0.246
H13	-0.395	-1.324	1.255
H14	-0.988	-0.009	-1.427
H15	-0.418	1.287	1.275
H16	-0.834	2.142	-0.210
H17	1.639	2.175	0.198
H18	1.249	1.336	-1.298
H19	-2.955	0.712	-0.309
H20	-2.553	-0.100	1.044

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		1.5319	2.5341	2.9763	2.5291	1.5318	4.3407	1.0959	1.0990	2.1573	2.1720	3.4891	2.8126	3.3423	2.8061	3.4837	2.1734	2.1581	4.9221	4.4988
C2	1.5319		1.5322	2.5412	2.9502	2.5276	3.8218	2.1714	2.1582	1.0989	1.0956	2.1794	2.1604	2.7814	3.3532	3.9498	3.4813	2.8061	4.5842	4.1097
C3	2.5341	1.5322		1.5311	2.5205	2.9554	2.4501	3.4849	2.8144	2.1578	2.1676	1.0945	1.1010	2.1392	2.7909	3.4720	3.9518	3.3627	3.3459	2.6875
C4	2.9763	2.5412	1.5311		1.5366	2.5457	1.4671	3.9716	3.3832	2.8224	3.4870	2.1542	2.1506	1.0998	2.1538	2.1690	3.4929	2.8222	2.0571	2.0507
C5	2.5291	2.9502	2.5205	1.5366		1.5327	2.5261	3.4814	2.8063	3.3637	3.9443	3.4655	2.7927	2.1469	1.1008	1.0976	2.1692	2.1593	2.7305	2.7470
C6	1.5318	2.5276	2.9554	2.5457	1.5327		3.8721	2.1712	2.1575	2.8075	3.4803	3.9497	3.3626	2.7852	2.1637	2.1745	1.0956	1.0990	4.1552	4.1517
N7	4.3407	3.8218	2.4501	1.4671	2.5261	3.8721		5.3819	4.5445	4.1424	4.6129	2.6495	2.6864	2.0674	2.7584	2.7770	4.6844	4.1864	1.0170	1.0182
H8	1.0959	2.1714	3.4849	3.9716	3.4814	2.1712	5.3819		1.7605	2.4756	2.5133	4.3248	3.8121	4.1588	3.8071	4.3198	2.5140	2.4780	5.9307	5.5876
H9	1.0990	2.1582	2.8144	3.3832	2.8063	2.1575	4.5445	1.7605		3.0607	2.4786	3.8159	2.6463	4.0217	2.6353	3.8055	2.4802	3.0609	5.1767	4.4525
H10	2.1573	1.0989	2.1578	2.8224	3.3637	2.8075	4.1424	2.4756	3.0607		1.7583	2.4850	3.0634	2.6140	4.0341	4.1890	3.8070	2.6392	4.7961	4.6560
H11	2.1720	1.0956	2.1676	3.4870	3.9443	3.4803	4.6129	2.5133	2.4786	1.7583		2.5176	2.4786	3.7786	4.1695	4.9859	4.3187	3.8062	5.4693	4.7815
H12	3.4891	2.1794	1.0945	2.1542	3.4655	3.9497	2.6495	4.3248	3.8159	2.4850	2.5176		1.7621	2.4564	3.7819	4.2972	4.9880	4.1812	3.5886	2.9941
H13	2.8126	2.1604	1.1010	2.1506	2.7927	3.3626	2.6864	3.8121	2.6463	3.0634	2.4786	1.7621		3.0453	2.6115	3.7889	4.1832	4.0373	3.6262	2.4896
H14	3.3423	2.7814	2.1392	1.0998	2.1469	2.7852	2.0674	4.1588	4.0217	2.6140	3.7786	2.4564	3.0453		3.0502	2.4762	3.7829	2.6134	2.3749	2.9262
H15	2.8061	3.3532	2.7909	2.1538	1.1008	2.1637	2.7584	3.8071	2.6353	4.0341	4.1695	3.7819	2.6115	3.0502		1.7634	2.4867	3.0668	3.0455	2.5559
H16	3.4837	3.9498	3.4720	2.1690	1.0976	2.1745	2.7770	4.3198	3.8055	4.1890	4.9859	4.2972	3.7889	2.4762	1.7634		2.5071	2.4846	2.5602	3.0913
H17	2.1734	3.4813	3.9518	3.4929	2.1692	1.0956	4.6844	2.5140	2.4802	3.8070	4.3187	4.9880	4.1832	3.7829	2.4867	2.5071		1.7588	4.8485	4.8442
H18	2.1581	2.8061	3.3627	2.8222	2.1593	1.0990	4.1864	2.4780	3.0609	2.6392	3.8062	4.1812	4.0373	2.6134	3.0668	2.4846	1.7588		4.3640	4.6908
H19	4.9221	4.5842	3.3459	2.0571	2.7305	4.1552	1.0170	5.9307	5.1767	4.7961	5.4693	3.5886	3.6262	2.3749	3.0455	2.5602	4.8485	4.3640		1.6291
H20	4.4988	4.1097	2.6875	2.0507	2.7470	4.1517	1.0182	5.5876	4.4525	4.6560	4.7815	2.9941	2.4896	2.9262	2.5559	3.0913	4.8442	4.6908	1.6291

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.591	C1	C2	H10	109.069
C1	C2	H11	110.408	C1	C6	C5	111.236
C1	C6	H17	110.524	C1	C6	H18	109.125
C2	C1	C6	111.179	C2	C1	H8	110.341
C2	C1	H9	109.131	C2	C3	C4	112.104
C2	C3	H12	111.039	C2	C3	H13	109.161
C3	C2	H10	109.081	C3	C2	H11	110.044
C3	C4	C5	110.490	C3	C4	N7	109.585
C3	C4	H14	107.672	C4	C3	H12	109.130
C4	C3	H13	108.475	C4	C5	C6	112.073
C4	C5	H15	108.366	C4	C5	H16	109.733
C4	N7	H19	110.500	C4	N7	H20	109.885
C5	C4	N7	114.473	C5	C4	H14	107.896
C5	C6	H17	110.134	C5	C6	H18	109.157
C6	C1	H8	110.330	C6	C1	H9	109.082
C6	C5	H15	109.401	C6	C5	H16	110.430
N7	C4	H14	106.422	H8	C1	H9	106.657
H10	C2	H11	106.502	H12	C3	H13	106.756
H15	C5	H16	106.668	H17	C6	H18	106.537
H19	N7	H20	106.345

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.310
2	C	-0.301
3	C	-0.214
4	C	-0.281
5	C	-0.210
6	C	-0.292
7	N	-0.596
8	H	0.146
9	H	0.148
10	H	0.149
11	H	0.147
12	H	0.166
13	H	0.140
14	H	0.146
15	H	0.146
16	H	0.140
17	H	0.147
18	H	0.149
19	H	0.290
20	H	0.289

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

	x	y	z	Total
	0.714	1.137	0.480	1.426
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.505	-4.200	-1.716
y	-4.200	-46.560	-0.835
z	-1.716	-0.835	-44.551

Traceless
	x	y	z
x	-2.950	-4.200	-1.716
y	-4.200	-0.032	-0.835
z	-1.716	-0.835	2.982

Polar
3z²-r²	5.964
x²-y²	-1.945
xy	-4.200
xz	-1.716
yz	-0.835

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

	x	y	z
x	12.278	0.010	-0.088
y	0.010	11.390	0.022
z	-0.088	0.022	10.146

<r²> (average value of r²) Å²

<r²>	233.004
(<r²>)^1/2	15.264

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: wB97X-D/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: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)