CCCBDB calculation results Page

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

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-291.345468
Energy at 298.15K	-291.361818
HF Energy	-291.345468
Nuclear repulsion energy	329.948004

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3554	3422	0.09
2	A	3477	3347	1.22
3	A	3069	2954	42.48
4	A	3057	2943	78.25
5	A	3053	2938	51.02
6	A	3051	2937	54.67
7	A	3040	2927	63.47
8	A	3012	2899	67.43
9	A	3007	2894	8.14
10	A	3003	2891	40.29
11	A	3000	2888	10.66
12	A	2989	2877	13.24
13	A	2984	2873	3.12
14	A	1654	1592	27.75
15	A	1509	1453	1.93
16	A	1496	1440	11.23
17	A	1492	1436	4.55
18	A	1490	1435	1.23
19	A	1484	1428	0.77
20	A	1421	1368	4.53
21	A	1383	1331	1.76
22	A	1379	1327	3.35
23	A	1378	1326	0.07
24	A	1369	1317	0.91
25	A	1367	1316	0.87
26	A	1340	1290	0.45
27	A	1303	1254	1.01
28	A	1288	1240	2.25
29	A	1282	1234	1.13
30	A	1227	1182	3.07
31	A	1198	1153	1.20
32	A	1123	1081	10.80
33	A	1111	1069	4.34
34	A	1092	1051	0.02
35	A	1075	1035	0.56
36	A	1044	1005	6.98
37	A	1035	997	0.79
38	A	985	948	1.83
39	A	932	897	5.69
40	A	906	872	38.29
41	A	885	851	5.23
42	A	851	819	40.23
43	A	845	813	82.75
44	A	793	763	0.43
45	A	781	752	5.72
46	A	553	532	1.18
47	A	460	443	0.86
48	A	452	435	1.80
49	A	408	393	0.22
50	A	343	330	10.33
51	A	331	319	0.86
52	A	245	236	17.70
53	A	218	210	18.34
54	A	159	153	0.27

Unscaled Zero Point Vibrational Energy (zpe) 40990.0 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 39457.0 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 B3LYP/Def2TZVPP

A	B	C
0.14213	0.07330	0.05322

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.884	0.016	0.286
C2	1.187	-1.253	-0.214
C3	-0.300	-1.269	0.158
C4	-1.033	-0.014	-0.326
C5	-0.323	1.252	0.177
C6	1.163	1.276	-0.202
N7	-2.457	-0.102	0.031
H8	2.929	0.028	-0.036
H9	1.897	0.012	1.381
H10	1.283	-1.308	-1.303
H11	1.683	-2.142	0.183
H12	-0.796	-2.152	-0.247
H13	-0.398	-1.328	1.249
H14	-0.992	-0.008	-1.421
H15	-0.420	1.292	1.269
H16	-0.831	2.140	-0.212
H17	1.642	2.172	0.200
H18	1.254	1.342	-1.292
H19	-2.959	0.714	-0.305
H20	-2.561	-0.095	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		1.5317	2.5373	2.9812	2.5319	1.5317	4.3508	1.0927	1.0954	2.1537	2.1698	3.4884	2.8185	3.3451	2.8113	3.4830	2.1711	2.1546	4.9289	4.5110
C2	1.5317		1.5325	2.5448	2.9509	2.5292	3.8295	2.1691	2.1557	1.0952	1.0926	2.1774	2.1579	2.7852	3.3548	3.9474	3.4797	2.8103	4.5897	4.1190
C3	2.5373	1.5325		1.5315	2.5213	2.9572	2.4560	3.4844	2.8219	2.1547	2.1670	1.0913	1.0972	2.1361	2.7935	3.4693	3.9511	3.3658	3.3490	2.6968
C4	2.9812	2.5448	1.5315		1.5369	2.5502	1.4707	3.9729	3.3915	2.8277	3.4879	2.1528	2.1472	1.0965	2.1501	2.1662	3.4948	2.8289	2.0588	2.0522
C5	2.5319	2.9509	2.5213	1.5369		1.5332	2.5326	3.4809	2.8137	3.3651	3.9427	3.4636	2.7956	2.1427	1.0968	1.0942	2.1693	2.1563	2.7338	2.7526
C6	1.5317	2.5292	2.9572	2.5502	1.5332		3.8808	2.1692	2.1550	2.8112	3.4787	3.9488	3.3652	2.7893	2.1607	2.1730	1.0927	1.0953	4.1613	4.1592
N7	4.3508	3.8295	2.4560	1.4707	2.5326	3.8808		5.3881	4.5606	4.1505	4.6183	2.6536	2.6887	2.0651	2.7615	2.7802	4.6911	4.1962	1.0153	1.0161
H8	1.0927	2.1691	3.4844	3.9729	3.4809	2.1692	5.3881		1.7522	2.4692	2.5108	4.3206	3.8149	4.1589	3.8096	4.3162	2.5120	2.4718	5.9338	5.5962
H9	1.0954	2.1557	2.8219	3.3915	2.8137	2.1550	4.5606	1.7522		3.0533	2.4738	3.8193	2.6610	4.0253	2.6497	3.8094	2.4752	3.0537	5.1886	4.4730
H10	2.1537	1.0952	2.1547	2.8277	3.3651	2.8112	4.1505	2.4692	3.0533		1.7503	2.4802	3.0563	2.6234	4.0339	4.1887	3.8074	2.6495	4.8041	4.6638
H11	2.1698	1.0926	2.1670	3.4879	3.9427	3.4787	4.6183	2.5108	2.4738	1.7503		2.5160	2.4759	3.7796	4.1705	4.9809	4.3141	3.8068	5.4721	4.7901
H12	3.4884	2.1774	1.0913	2.1528	3.4636	3.9488	2.6536	4.3206	3.8193	2.4802	2.5160		1.7539	2.4528	3.7816	4.2923	4.9843	4.1833	3.5914	3.0018
H13	2.8185	2.1579	1.0972	2.1472	2.7956	3.3652	2.6887	3.8149	2.6610	3.0563	2.4759	1.7539		3.0377	2.6202	3.7882	4.1850	4.0388	3.6258	2.4989
H14	3.3451	2.7852	2.1361	1.0965	2.1427	2.7893	2.0651	4.1589	4.0253	2.6234	3.7796	2.4528	3.0377		3.0417	2.4696	3.7842	2.6236	2.3736	2.9218
H15	2.8113	3.3548	2.7935	2.1501	1.0968	2.1607	2.7615	3.8096	2.6497	4.0339	4.1705	3.7816	2.6202	3.0417		1.7554	2.4838	3.0593	3.0427	2.5614
H16	3.4830	3.9474	3.4693	2.1662	1.0942	2.1730	2.7802	4.3162	3.8094	4.1887	4.9809	4.2923	3.7882	2.4696	1.7554		2.5076	2.4798	2.5630	3.0922
H17	2.1711	3.4797	3.9511	3.4948	2.1693	1.0927	4.6911	2.5120	2.4752	3.8074	4.3141	4.9843	4.1850	3.7842	2.4838	2.5076		1.7507	4.8530	4.8496
H18	2.1546	2.8103	3.3658	2.8289	2.1563	1.0953	4.1962	2.4718	3.0537	2.6495	3.8068	4.1833	4.0388	2.6236	3.0593	2.4798	1.7507		4.3721	4.6975
H19	4.9289	4.5897	3.3490	2.0588	2.7338	4.1613	1.0153	5.9338	5.1886	4.8041	5.4721	3.5914	3.6258	2.3736	3.0427	2.5630	4.8530	4.3721		1.6211
H20	4.5110	4.1190	2.6968	2.0522	2.7526	4.1592	1.0161	5.5962	4.4730	4.6638	4.7901	3.0018	2.4989	2.9218	2.5614	3.0922	4.8496	4.6975	1.6211

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.789	C1	C2	H10	109.006
C1	C2	H11	110.422	C1	C6	C5	111.402
C1	C6	H17	110.530	C1	C6	H18	109.075
C2	C1	C6	111.299	C2	C1	H8	110.362
C2	C1	H9	109.154	C2	C3	C4	112.312
C2	C3	H12	111.047	C2	C3	H13	109.165
C3	C2	H10	109.034	C3	C2	H11	110.150
C3	C4	C5	110.508	C3	C4	N7	109.765
C3	C4	H14	107.596	C4	C3	H12	109.178
C4	C3	H13	108.407	C4	C5	C6	112.332
C4	C5	H15	108.293	C4	C5	H16	109.687
C4	N7	H19	110.480	C4	N7	H20	109.872
C5	C4	N7	114.700	C5	C4	H14	107.739
C5	C6	H17	110.280	C5	C6	H18	109.110
C6	C1	H8	110.372	C6	C1	H9	109.106
C6	C5	H15	109.367	C6	C5	H16	110.482
N7	C4	H14	106.194	H8	C1	H9	106.411
H10	C2	H11	106.269	H12	C3	H13	106.531
H15	C5	H16	106.485	H17	C6	H18	106.294
H19	N7	H20	105.878

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.111
2	C	-0.116
3	C	-0.138
4	C	0.128
5	C	-0.135
6	C	-0.120
7	N	-0.335
8	H	0.065
9	H	0.049
10	H	0.051
11	H	0.064
12	H	0.077
13	H	0.041
14	H	0.050
15	H	0.040
16	H	0.053
17	H	0.064
18	H	0.050
19	H	0.114
20	H	0.109

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

	x	y	z	Total
	0.573	1.003	0.424	1.230
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.511	-3.708	-1.485
y	-3.708	-46.914	-0.721
z	-1.485	-0.721	-44.878

Traceless
	x	y	z
x	-2.615	-3.708	-1.485
y	-3.708	-0.219	-0.721
z	-1.485	-0.721	2.834

Polar
3z²-r²	5.668
x²-y²	-1.597
xy	-3.708
xz	-1.485
yz	-0.721

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

	x	y	z
x	12.875	-0.111	-0.114
y	-0.111	11.780	-0.037
z	-0.114	-0.037	10.378

<r²> (average value of r²) Å²

<r²>	233.579
(<r²>)^1/2	15.283

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: B3LYP/Def2TZVPP

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/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)