CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G*

	hartrees
Energy at 0K	-291.057234
Energy at 298.15K	-291.073578
HF Energy	-291.057234
Nuclear repulsion energy	331.321197

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 B1B95/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3582	3400	0.69
2	A	3491	3314	2.33
3	A	3127	2969	37.42
4	A	3116	2958	63.52
5	A	3111	2954	41.81
6	A	3110	2953	52.16
7	A	3093	2936	61.54
8	A	3060	2905	56.65
9	A	3057	2902	13.27
10	A	3053	2898	19.78
11	A	3048	2894	45.64
12	A	3035	2882	16.65
13	A	3033	2879	6.39
14	A	1699	1613	29.09
15	A	1530	1453	1.84
16	A	1515	1438	13.86
17	A	1512	1436	4.24
18	A	1509	1433	0.93
19	A	1502	1426	0.14
20	A	1442	1369	4.90
21	A	1405	1334	3.50
22	A	1402	1331	0.47
23	A	1398	1327	3.93
24	A	1385	1315	0.63
25	A	1376	1306	3.74
26	A	1344	1276	1.18
27	A	1314	1247	0.99
28	A	1300	1234	2.90
29	A	1297	1231	2.35
30	A	1239	1176	6.34
31	A	1213	1152	1.65
32	A	1155	1097	8.50
33	A	1140	1082	7.09
34	A	1107	1051	1.28
35	A	1081	1026	0.30
36	A	1064	1010	5.76
37	A	1054	1000	0.42
38	A	998	948	1.25
39	A	954	906	50.58
40	A	921	874	75.28
41	A	903	857	21.89
42	A	885	840	43.50
43	A	866	822	0.65
44	A	799	759	2.67
45	A	795	755	0.23
46	A	544	516	1.27
47	A	449	426	1.67
48	A	442	420	2.35
49	A	397	377	0.10
50	A	339	322	16.39
51	A	325	308	1.74
52	A	266	252	34.72
53	A	226	215	7.72
54	A	156	148	0.41

Unscaled Zero Point Vibrational Energy (zpe) 41582.3 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 39474.0 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 B1B95/6-31G*

A	B	C
0.14343	0.07407	0.05387

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

Geometric Data calculated at B1B95/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.871	0.013	0.287
C2	1.175	-1.246	-0.219
C3	-0.302	-1.258	0.165
C4	-1.028	-0.012	-0.328
C5	-0.318	1.244	0.182
C6	1.157	1.266	-0.206
N7	-2.440	-0.103	0.026
H8	2.920	0.021	-0.027
H9	1.874	0.008	1.385
H10	1.262	-1.289	-1.312
H11	1.672	-2.141	0.168
H12	-0.807	-2.145	-0.228
H13	-0.391	-1.302	1.260
H14	-0.977	-0.008	-1.426
H15	-0.408	1.269	1.278
H16	-0.829	2.138	-0.195
H17	1.642	2.165	0.187
H18	1.241	1.320	-1.299
H19	-2.925	0.729	-0.300
H20	-2.525	-0.090	1.040

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		1.5249	2.5206	2.9639	2.5145	1.5247	4.3205	1.0946	1.0976	2.1504	2.1658	3.4776	2.7919	3.3242	2.7851	3.4702	2.1673	2.1507	4.8847	4.4610
C2	1.5249		1.5256	2.5267	2.9308	2.5121	3.7986	2.1651	2.1521	1.0975	1.0944	2.1760	2.1544	2.7604	3.3272	3.9326	3.4669	2.7851	4.5508	4.0748
C3	2.5206	1.5256		1.5239	2.5023	2.9393	2.4339	3.4718	2.7974	2.1511	2.1622	1.0933	1.0998	2.1326	2.7636	3.4554	3.9369	3.3423	3.3231	2.6591
C4	2.9639	2.5267	1.5239		1.5302	2.5344	1.4585	3.9590	3.3695	2.8005	3.4735	2.1464	2.1425	1.0987	2.1457	2.1632	3.4833	2.8042	2.0367	2.0292
C5	2.5145	2.9308	2.5023	1.5302		1.5263	2.5175	3.4676	2.7894	3.3391	3.9266	3.4484	2.7657	2.1418	1.0994	1.0964	2.1660	2.1521	2.7000	2.7167
C6	1.5247	2.5121	2.9393	2.5344	1.5263		3.8557	2.1650	2.1515	2.7866	3.4657	3.9362	3.3382	2.7690	2.1572	2.1694	1.0945	1.0976	4.1182	4.1167
N7	4.3205	3.7986	2.4339	1.4585	2.5175	3.8557		5.3611	4.5238	4.1112	4.5911	2.6268	2.6751	2.0626	2.7523	2.7681	4.6721	4.1624	1.0165	1.0174
H8	1.0946	2.1651	3.4718	3.9590	3.4676	2.1650	5.3611		1.7576	2.4730	2.5039	4.3152	3.7911	4.1404	3.7863	4.3083	2.5051	2.4747	5.8933	5.5489
H9	1.0976	2.1521	2.7974	3.3695	2.7894	2.1515	4.5238	1.7576		3.0544	2.4771	3.7975	2.6196	4.0036	2.6097	3.7868	2.4788	3.0544	5.1366	4.4129
H10	2.1504	1.0975	2.1511	2.8005	3.3391	2.7866	4.1112	2.4730	3.0544		1.7558	2.4875	3.0574	2.5828	4.0054	4.1675	3.7851	2.6099	4.7567	4.6161
H11	2.1658	1.0944	2.1622	3.4735	3.9266	3.4657	4.5911	2.5039	2.4771	1.7558		2.5104	2.4803	3.7560	4.1455	4.9692	4.3062	3.7839	5.4389	4.7514
H12	3.4776	2.1760	1.0933	2.1464	3.4484	3.9362	2.6268	4.3152	3.7975	2.4875	2.5104		1.7596	2.4555	3.7525	4.2828	4.9746	4.1650	3.5704	2.9632
H13	2.7919	2.1544	1.0998	2.1425	2.7657	3.3382	2.6751	3.7911	2.6196	3.0574	2.4803	1.7596		3.0380	2.5713	3.7604	4.1603	4.0111	3.6022	2.4634
H14	3.3242	2.7604	2.1326	1.0987	2.1418	2.7690	2.0626	4.1404	4.0036	2.5828	3.7560	2.4555	3.0380		3.0436	2.4782	3.7662	2.5884	2.3667	2.9118
H15	2.7851	3.3272	2.7636	2.1457	1.0994	2.1572	2.7523	3.7863	2.6097	4.0054	4.1455	3.7525	2.5713	3.0436		1.7609	2.4891	3.0599	3.0189	2.5261
H16	3.4702	3.9326	3.4554	2.1632	1.0964	2.1694	2.7681	4.3083	3.7868	4.1675	4.9692	4.2828	3.7604	2.4782	1.7609		2.5005	2.4844	2.5272	3.0595
H17	2.1673	3.4669	3.9369	3.4833	2.1660	1.0945	4.6721	2.5051	2.4788	3.7851	4.3062	4.9746	4.1603	3.7662	2.4891	2.5005		1.7563	4.8117	4.8135
H18	2.1507	2.7851	3.3423	2.8042	2.1521	1.0976	4.1624	2.4747	3.0544	2.6099	3.7839	4.1650	4.0111	2.5884	3.0599	2.4844	1.7563		4.3240	4.6514
H19	4.8847	4.5508	3.3231	2.0367	2.7000	4.1182	1.0165	5.8933	5.1366	4.7567	5.4389	3.5704	3.6022	2.3667	3.0189	2.5272	4.8117	4.3240		1.6205
H20	4.4610	4.0748	2.6591	2.0292	2.7167	4.1167	1.0174	5.5489	4.4129	4.6161	4.7514	2.9632	2.4634	2.9118	2.5261	3.0595	4.8135	4.6514	1.6205

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.443	C1	C2	H10	109.084
C1	C2	H11	110.473	C1	C6	C5	111.008
C1	C6	H17	110.598	C1	C6	H18	109.111
C2	C1	C6	110.920	C2	C1	H8	110.414
C2	C1	H9	109.213	C2	C3	C4	111.908
C2	C3	H12	111.313	C2	C3	H13	109.223
C3	C2	H10	109.094	C3	C2	H11	110.144
C3	C4	C5	110.038	C3	C4	N7	109.374
C3	C4	H14	107.710	C4	C3	H12	109.091
C4	C3	H13	108.415	C4	C5	C6	112.034
C4	C5	H15	108.254	C4	C5	H16	109.785
C4	N7	H19	109.457	C4	N7	H20	108.775
C5	C4	N7	114.754	C5	C4	H14	107.996
C5	C6	H17	110.388	C5	C6	H18	109.121
C6	C1	H8	110.413	C6	C1	H9	109.175
C6	C5	H15	109.412	C6	C5	H16	110.551
N7	C4	H14	106.686	H8	C1	H9	106.594
H10	C2	H11	106.461	H12	C3	H13	106.716
H15	C5	H16	106.630	H17	C6	H18	106.490
H19	N7	H20	105.639

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.303
2	C	-0.308
3	C	-0.293
4	C	-0.023
5	C	-0.306
6	C	-0.307
7	N	-0.728
8	H	0.156
9	H	0.149
10	H	0.151
11	H	0.157
12	H	0.172
13	H	0.138
14	H	0.149
15	H	0.138
16	H	0.145
17	H	0.156
18	H	0.151
19	H	0.305
20	H	0.300

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

	x	y	z	Total
	0.557	1.139	0.524	1.372
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.206	-4.066	-1.752
y	-4.066	-45.500	-0.636
z	-1.752	-0.636	-43.772

Traceless
	x	y	z
x	-2.569	-4.066	-1.752
y	-4.066	-0.011	-0.636
z	-1.752	-0.636	2.580

Polar
3z²-r²	5.161
x²-y²	-1.706
xy	-4.066
xz	-1.752
yz	-0.636

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

	x	y	z
x	11.010	-0.199	-0.122
y	-0.199	10.001	-0.128
z	-0.122	-0.128	9.143

<r²> (average value of r²) Å²

<r²>	230.538
(<r²>)^1/2	15.183

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: B1B95/6-31G*

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: B1B95/6-31G*

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)