CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-291.245867
Energy at 298.15K	-291.262323
HF Energy	-291.245867
Nuclear repulsion energy	331.135329

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3597	3439	0.06
2	A	3514	3359	0.82
3	A	3108	2972	38.17
4	A	3099	2963	59.13
5	A	3095	2959	47.05
6	A	3090	2954	59.07
7	A	3080	2944	58.88
8	A	3041	2908	71.55
9	A	3037	2903	12.66
10	A	3034	2901	42.00
11	A	3031	2898	19.41
12	A	3018	2885	12.46
13	A	3014	2881	9.18
14	A	1661	1588	31.00
15	A	1512	1446	1.45
16	A	1500	1434	12.62
17	A	1496	1430	5.77
18	A	1488	1423	2.51
19	A	1485	1420	1.01
20	A	1431	1368	5.05
21	A	1399	1337	1.28
22	A	1389	1328	2.96
23	A	1384	1324	0.65
24	A	1379	1319	0.96
25	A	1372	1312	1.00
26	A	1348	1289	0.91
27	A	1312	1255	0.91
28	A	1299	1242	0.64
29	A	1293	1236	2.88
30	A	1238	1183	3.39
31	A	1210	1156	1.05
32	A	1149	1098	10.84
33	A	1131	1081	5.28
34	A	1107	1058	0.48
35	A	1088	1040	0.39
36	A	1060	1014	6.22
37	A	1052	1006	0.35
38	A	999	955	1.66
39	A	944	903	16.81
40	A	916	875	40.76
41	A	896	857	10.32
42	A	867	829	107.17
43	A	860	822	3.91
44	A	800	765	0.49
45	A	793	758	4.03
46	A	557	532	1.17
47	A	465	445	1.06
48	A	455	435	1.74
49	A	412	394	0.14
50	A	348	333	10.90
51	A	335	320	1.01
52	A	248	237	17.06
53	A	224	214	19.25
54	A	154	148	0.26

Unscaled Zero Point Vibrational Energy (zpe) 41406.9 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 39585.0 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-pVTZ

A	B	C
0.14302	0.07399	0.05372

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.873	0.018	0.288
C2	1.183	-1.247	-0.215
C3	-0.298	-1.264	0.159
C4	-1.027	-0.016	-0.328
C5	-0.324	1.246	0.177
C6	1.155	1.272	-0.204
N7	-2.443	-0.105	0.031
H8	2.918	0.031	-0.027
H9	1.875	0.014	1.383
H10	1.277	-1.296	-1.304
H11	1.679	-2.134	0.181
H12	-0.793	-2.148	-0.244
H13	-0.394	-1.317	1.250
H14	-0.982	-0.010	-1.423
H15	-0.420	1.279	1.269
H16	-0.834	2.132	-0.210
H17	1.631	2.168	0.196
H18	1.244	1.331	-1.293
H19	-2.935	0.718	-0.298
H20	-2.532	-0.092	1.042

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		1.5266	2.5247	2.9657	2.5197	1.5265	4.3258	1.0914	1.0946	2.1493	2.1638	3.4761	2.8015	3.3290	2.7950	3.4707	2.1651	2.1499	4.8939	4.4707
C2	1.5266		1.5269	2.5323	2.9393	2.5187	3.8096	2.1632	2.1500	1.0944	1.0911	2.1715	2.1532	2.7703	3.3396	3.9348	3.4684	2.7950	4.5629	4.0882
C3	2.5247	1.5269		1.5257	2.5106	2.9447	2.4421	3.4717	2.8026	2.1499	2.1600	1.0901	1.0967	2.1313	2.7780	3.4578	3.9371	3.3495	3.3303	2.6733
C4	2.9657	2.5323	1.5257		1.5308	2.5366	1.4635	3.9572	3.3698	2.8114	3.4745	2.1464	2.1415	1.0956	2.1442	2.1596	3.4804	2.8112	2.0438	2.0366
C5	2.5197	2.9393	2.5106	1.5308		1.5274	2.5172	3.4684	2.7946	3.3504	3.9294	3.4521	2.7798	2.1383	1.0963	1.0930	2.1619	2.1513	2.7056	2.7229
C6	1.5265	2.5187	2.9447	2.5366	1.5274		3.8593	2.1633	2.1494	2.7965	3.4674	3.9353	3.3489	2.7739	2.1564	2.1668	1.0912	1.0946	4.1277	4.1237
N7	4.3258	3.8096	2.4421	1.4635	2.5172	3.8593		5.3633	4.5267	4.1288	4.5974	2.6410	2.6750	2.0638	2.7458	2.7657	4.6683	4.1724	1.0133	1.0145
H8	1.0914	2.1632	3.4717	3.9572	3.4684	2.1633	5.3633		1.7537	2.4668	2.5032	4.3087	3.7970	4.1426	3.7923	4.3040	2.5041	2.4692	5.8991	5.5554
H9	1.0946	2.1500	2.8026	3.3698	2.7946	2.1494	4.5267	1.7537		3.0488	2.4694	3.8001	2.6344	4.0048	2.6237	3.7901	2.4711	3.0490	5.1438	4.4220
H10	2.1493	1.0944	2.1499	2.8114	3.3504	2.7965	4.1288	2.4668	3.0488		1.7517	2.4766	3.0523	2.6026	4.0172	4.1722	3.7918	2.6278	4.7761	4.6333
H11	2.1638	1.0911	2.1600	3.4745	3.9294	3.4674	4.5974	2.5032	2.4694	1.7517		2.5084	2.4713	3.7638	4.1526	4.9667	4.3022	3.7909	5.4453	4.7589
H12	3.4761	2.1715	1.0901	2.1464	3.4521	3.9353	2.6410	4.3087	3.8001	2.4766	2.5084		1.7553	2.4483	3.7649	4.2799	4.9694	4.1653	3.5781	2.9842
H13	2.8015	2.1532	1.0967	2.1415	2.7798	3.3489	2.6750	3.7970	2.6344	3.0523	2.4713	1.7553		3.0329	2.5970	3.7714	4.1663	4.0204	3.6049	2.4732
H14	3.3290	2.7703	2.1313	1.0956	2.1383	2.7739	2.0638	4.1426	4.0048	2.6026	3.7638	2.4483	3.0329		3.0373	2.4658	3.7678	2.6018	2.3680	2.9129
H15	2.7950	3.3396	2.7780	2.1442	1.0963	2.1564	2.7458	3.7923	2.6237	4.0172	4.1526	3.7649	2.5970	3.0373		1.7569	2.4797	3.0556	3.0157	2.5284
H16	3.4707	3.9348	3.4578	2.1596	1.0930	2.1668	2.7657	4.3040	3.7901	4.1722	4.9667	4.2799	3.7714	2.4658	1.7569		2.4992	2.4760	2.5336	3.0655
H17	2.1651	3.4684	3.9371	3.4804	2.1619	1.0912	4.6683	2.5041	2.4711	3.7918	4.3022	4.9694	4.1663	3.7678	2.4797	2.4992		1.7521	4.8162	4.8122
H18	2.1499	2.7950	3.3495	2.8112	2.1513	1.0946	4.1724	2.4692	3.0490	2.6278	3.7909	4.1653	4.0204	2.6018	3.0556	2.4760	1.7521		4.3386	4.6621
H19	4.8939	4.5629	3.3303	2.0438	2.7056	4.1277	1.0133	5.8991	5.1438	4.7761	5.4453	3.5781	3.6049	2.3680	3.0157	2.5336	4.8162	4.3386		1.6170
H20	4.4707	4.0882	2.6733	2.0366	2.7229	4.1237	1.0145	5.5554	4.4220	4.6333	4.7589	2.9842	2.4732	2.9129	2.5284	3.0655	4.8122	4.6621	1.6170

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.548	C1	C2	H10	109.062
C1	C2	H11	110.394	C1	C6	C5	111.194
C1	C6	H17	110.503	C1	C6	H18	109.107
C2	C1	C6	111.171	C2	C1	H8	110.336
C2	C1	H9	109.111	C2	C3	C4	112.105
C2	C3	H12	111.041	C2	C3	H13	109.210
C3	C2	H10	109.080	C3	C2	H11	110.071
C3	C4	C5	110.450	C3	C4	N7	109.553
C3	C4	H14	107.664	C4	C3	H12	109.145
C4	C3	H13	108.388	C4	C5	C6	112.087
C4	C5	H15	108.276	C4	C5	H16	109.660
C4	N7	H19	109.880	C4	N7	H20	109.204
C5	C4	N7	114.404	C5	C4	H14	107.863
C5	C6	H17	110.188	C5	C6	H18	109.156
C6	C1	H8	110.347	C6	C1	H9	109.067
C6	C5	H15	109.452	C6	C5	H16	110.464
N7	C4	H14	106.616	H8	C1	H9	106.688
H10	C2	H11	106.543	H12	C3	H13	106.775
H15	C5	H16	106.732	H17	C6	H18	106.567
H19	N7	H20	105.769

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.181
2	C	-0.191
3	C	-0.185
4	C	-0.007
5	C	-0.200
6	C	-0.193
7	N	-0.308
8	H	0.098
9	H	0.087
10	H	0.090
11	H	0.098
12	H	0.106
13	H	0.084
14	H	0.103
15	H	0.085
16	H	0.093
17	H	0.097
18	H	0.089
19	H	0.119
20	H	0.115

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

	x	y	z	Total
	0.559	1.007	0.448	1.236
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.748	-3.677	-1.554
y	-3.677	-46.137	-0.706
z	-1.554	-0.706	-44.282

Traceless
	x	y	z
x	-2.538	-3.677	-1.554
y	-3.677	-0.122	-0.706
z	-1.554	-0.706	2.660

Polar
3z²-r²	5.321
x²-y²	-1.611
xy	-3.677
xz	-1.554
yz	-0.706

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

	x	y	z
x	12.354	-0.133	-0.123
y	-0.133	11.391	-0.052
z	-0.123	-0.052	10.167

<r²> (average value of r²) Å²

<r²>	231.319
(<r²>)^1/2	15.209

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

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

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)