CCCBDB calculation results Page

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

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-291.140754
Energy at 298.15K	-291.156966
HF Energy	-291.140754
Nuclear repulsion energy	329.435305

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3488	3442	0.24
2	A	3406	3361	4.40
3	A	3014	2975	51.24
4	A	3003	2964	87.37
5	A	2998	2959	54.77
6	A	2996	2957	61.61
7	A	2986	2948	70.47
8	A	2954	2915	75.43
9	A	2949	2910	12.31
10	A	2945	2907	40.35
11	A	2943	2905	18.77
12	A	2932	2894	18.92
13	A	2927	2889	2.39
14	A	1623	1602	27.04
15	A	1476	1457	1.75
16	A	1464	1445	11.05
17	A	1458	1439	3.71
18	A	1457	1438	1.17
19	A	1450	1432	0.82
20	A	1386	1368	4.06
21	A	1347	1329	3.07
22	A	1344	1327	2.74
23	A	1341	1324	0.05
24	A	1334	1317	2.05
25	A	1332	1315	0.26
26	A	1305	1288	0.38
27	A	1274	1258	1.03
28	A	1259	1243	2.38
29	A	1252	1235	1.23
30	A	1199	1184	3.07
31	A	1168	1153	0.90
32	A	1095	1081	10.07
33	A	1084	1070	3.84
34	A	1069	1055	0.01
35	A	1051	1037	0.40
36	A	1019	1006	6.15
37	A	1014	1001	1.18
38	A	964	951	2.10
39	A	911	900	8.22
40	A	887	875	37.73
41	A	866	855	7.14
42	A	838	827	69.10
43	A	829	819	32.06
44	A	775	765	0.12
45	A	765	755	4.64
46	A	542	535	1.00
47	A	454	448	1.01
48	A	443	437	1.88
49	A	400	395	0.21
50	A	337	333	10.27
51	A	327	323	1.07
52	A	239	236	15.33
53	A	213	210	19.54
54	A	153	151	0.31

Unscaled Zero Point Vibrational Energy (zpe) 40142.9 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 39621.1 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 B97D3/6-311+G(3df,2p)

A	B	C
0.14178	0.07312	0.05314

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.884	0.013	0.287
C2	1.183	-1.254	-0.217
C3	-0.304	-1.267	0.162
C4	-1.032	-0.012	-0.330
C5	-0.320	1.253	0.182
C6	1.166	1.275	-0.205
N7	-2.457	-0.099	0.026
H8	2.933	0.021	-0.034
H9	1.892	0.008	1.387
H10	1.274	-1.303	-1.312
H11	1.678	-2.149	0.177
H12	-0.805	-2.155	-0.238
H13	-0.398	-1.316	1.259
H14	-0.986	-0.005	-1.430
H15	-0.415	1.281	1.279
H16	-0.832	2.144	-0.202
H17	1.649	2.174	0.196
H18	1.252	1.335	-1.299
H19	-2.947	0.736	-0.288
H20	-2.552	-0.116	1.041

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		1.5338	2.5383	2.9815	2.5312	1.5336	4.3509	1.0967	1.0996	2.1595	2.1745	3.4939	2.8143	3.3449	2.8064	3.4877	2.1760	2.1600	4.9194	4.5019
C2	1.5338		1.5344	2.5418	2.9498	2.5293	3.8263	2.1736	2.1611	1.0995	1.0965	2.1820	2.1638	2.7807	3.3490	3.9509	3.4845	2.8070	4.5849	4.1020
C3	2.5383	1.5344		1.5323	2.5200	2.9593	2.4532	3.4895	2.8193	2.1598	2.1699	1.0953	1.1013	2.1432	2.7840	3.4714	3.9571	3.3659	3.3469	2.6740
C4	2.9815	2.5418	1.5323		1.5396	2.5503	1.4714	3.9766	3.3914	2.8195	3.4888	2.1572	2.1509	1.1008	2.1545	2.1697	3.4998	2.8236	2.0563	2.0495
C5	2.5312	2.9498	2.5200	1.5396		1.5352	2.5340	3.4848	2.8097	3.3625	3.9453	3.4679	2.7863	2.1506	1.1007	1.0980	2.1742	2.1614	2.7190	2.7558
C6	1.5336	2.5293	2.9593	2.5503	1.5352		3.8818	2.1736	2.1603	2.8083	3.4833	3.9561	3.3618	2.7874	2.1673	2.1788	1.0967	1.0996	4.1492	4.1604
N7	4.3509	3.8263	2.4532	1.4714	2.5340	3.8818		5.3919	4.5585	4.1427	4.6182	2.6510	2.6902	2.0725	2.7650	2.7800	4.6970	4.1921	1.0182	1.0191
H8	1.0967	2.1736	3.4895	3.9766	3.4848	2.1736	5.3919		1.7613	2.4782	2.5157	4.3300	3.8154	4.1602	3.8099	4.3258	2.5169	2.4805	5.9291	5.5911
H9	1.0996	2.1611	2.8193	3.3914	2.8097	2.1603	4.5585	1.7613		3.0637	2.4824	3.8199	2.6487	4.0273	2.6370	3.8097	2.4840	3.0638	5.1728	4.4594
H10	2.1595	1.0995	2.1598	2.8195	3.3625	2.8083	4.1427	2.4782	3.0637		1.7595	2.4898	3.0667	2.6088	4.0300	4.1898	3.8090	2.6387	4.7984	4.6459
H11	2.1745	1.0965	2.1699	3.4888	3.9453	3.4833	4.6182	2.5157	2.4824	1.7595		2.5174	2.4854	3.7785	4.1665	4.9882	4.3233	3.8079	5.4715	4.7725
H12	3.4939	2.1820	1.0953	2.1572	3.4679	3.9561	2.6510	4.3300	3.8199	2.4898	2.5174		1.7631	2.4653	3.7762	4.3001	4.9954	4.1880	3.5989	2.9745
H13	2.8143	2.1638	1.1013	2.1509	2.7863	3.3618	2.6902	3.8154	2.6487	3.0667	2.4854	1.7631		3.0484	2.5972	3.7813	4.1838	4.0367	3.6194	2.4750
H14	3.3449	2.7807	2.1432	1.1008	2.1506	2.7874	2.0725	4.1602	4.0273	2.6088	3.7785	2.4653	3.0484		3.0523	2.4802	3.7865	2.6118	2.3875	2.9277
H15	2.8064	3.3490	2.7840	2.1545	1.1007	2.1673	2.7650	3.8099	2.6370	4.0300	4.1665	3.7762	2.5972	3.0523		1.7644	2.4959	3.0700	3.0277	2.5646
H16	3.4877	3.9509	3.4714	2.1697	1.0980	2.1788	2.7800	4.3258	3.8097	4.1898	4.9882	4.3001	3.7813	2.4802	1.7644		2.5135	2.4903	2.5430	3.1008
H17	2.1760	3.4845	3.9571	3.4998	2.1742	1.0967	4.6970	2.5169	2.4840	3.8090	4.3233	4.9954	4.1838	3.7865	2.4959	2.5135		1.7599	4.8409	4.8592
H18	2.1600	2.8070	3.3659	2.8236	2.1614	1.0996	4.1921	2.4805	3.0638	2.6387	3.8079	4.1880	4.0367	2.6118	3.0700	2.4903	1.7599		4.3608	4.6961
H19	4.9194	4.5849	3.3469	2.0563	2.7190	4.1492	1.0182	5.9291	5.1728	4.7984	5.4715	3.5989	3.6194	2.3875	3.0277	2.5430	4.8409	4.3608		1.6275
H20	4.5019	4.1020	2.6740	2.0495	2.7558	4.1604	1.0191	5.5911	4.4594	4.6459	4.7725	2.9745	2.4750	2.9277	2.5646	3.1008	4.8592	4.6961	1.6275

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.645	C1	C2	H10	108.998
C1	C2	H11	110.470	C1	C6	C5	111.211
C1	C6	H17	110.590	C1	C6	H18	109.061
C2	C1	C6	111.157	C2	C1	H8	110.401
C2	C1	H9	109.122	C2	C3	C4	112.124
C2	C3	H12	111.151	C2	C3	H13	109.176
C3	C2	H10	109.003	C3	C2	H11	110.157
C3	C4	C5	110.335	C3	C4	N7	109.717
C3	C4	H14	107.687	C4	C3	H12	109.208
C4	C3	H13	108.325	C4	C5	C6	112.190
C4	C5	H15	108.167	C4	C5	H16	109.642
C4	N7	H19	110.098	C4	N7	H20	109.355
C5	C4	N7	114.675	C5	C4	H14	107.763
C5	C6	H17	110.332	C5	C6	H18	109.074
C6	C1	H8	110.402	C6	C1	H9	109.079
C6	C5	H15	109.414	C6	C5	H16	110.621
N7	C4	H14	106.349	H8	C1	H9	106.554
H10	C2	H11	106.411	H12	C3	H13	106.668
H15	C5	H16	106.622	H17	C6	H18	106.437
H19	N7	H20	105.699

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.339
2	C	-0.193
3	C	0.037
4	C	-0.079
5	C	0.035
6	C	-0.248
7	N	-0.770
8	H	0.095
9	H	0.135
10	H	0.131
11	H	0.088
12	H	0.094
13	H	0.123
14	H	0.099
15	H	0.123
16	H	0.087
17	H	0.089
18	H	0.132
19	H	0.178
20	H	0.183

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

	x	y	z	Total
	0.694	0.993	0.429	1.285
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.938	-3.742	-1.539
y	-3.742	-46.859	-0.775
z	-1.539	-0.775	-44.959

Traceless
	x	y	z
x	-3.029	-3.742	-1.539
y	-3.742	0.090	-0.775
z	-1.539	-0.775	2.939

Polar
3z²-r²	5.879
x²-y²	-2.079
xy	-3.742
xz	-1.539
yz	-0.775

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

	x	y	z
x	13.796	0.008	-0.103
y	0.008	12.598	0.053
z	-0.103	0.053	10.908

<r²> (average value of r²) Å²

<r²>	234.026
(<r²>)^1/2	15.298

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: B97D3/6-311+G(3df,2p)

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: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)