CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31+G**

	hartrees
Energy at 0K	-291.075466
Energy at 298.15K	-291.091573
HF Energy	-291.075466
Nuclear repulsion energy	326.072007

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 BLYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3450	3431	0.38
2	A	3362	3344	4.79
3	A	2999	2983	47.12
4	A	2985	2969	97.26
5	A	2980	2964	53.58
6	A	2978	2962	64.40
7	A	2968	2952	74.30
8	A	2939	2923	80.90
9	A	2934	2919	13.99
10	A	2932	2916	34.66
11	A	2930	2914	17.59
12	A	2918	2903	18.35
13	A	2916	2900	9.39
14	A	1616	1607	31.67
15	A	1472	1464	1.42
16	A	1459	1451	10.90
17	A	1454	1446	3.25
18	A	1452	1444	0.99
19	A	1445	1438	0.29
20	A	1374	1367	3.86
21	A	1337	1330	4.41
22	A	1333	1326	0.59
23	A	1331	1324	3.21
24	A	1324	1317	3.38
25	A	1322	1315	0.46
26	A	1294	1287	0.61
27	A	1262	1255	1.39
28	A	1247	1241	2.83
29	A	1238	1231	1.07
30	A	1186	1179	3.14
31	A	1157	1151	0.95
32	A	1077	1071	9.35
33	A	1069	1063	5.50
34	A	1052	1047	0.53
35	A	1037	1031	0.58
36	A	1005	999	7.03
37	A	997	992	2.97
38	A	949	944	1.94
39	A	901	896	1.95
40	A	874	869	41.00
41	A	855	850	3.28
42	A	821	817	66.51
43	A	813	808	58.24
44	A	768	764	0.60
45	A	752	748	4.50
46	A	536	533	1.02
47	A	448	445	1.33
48	A	436	434	2.10
49	A	394	392	0.20
50	A	332	330	12.61
51	A	322	321	1.18
52	A	246	245	28.61
53	A	218	216	12.66
54	A	154	153	0.31

Unscaled Zero Point Vibrational Energy (zpe) 39823.2 cm^-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 39612.1 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 BLYP/6-31+G**

A	B	C
0.13887	0.07154	0.05194

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

Geometric Data calculated at BLYP/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.907	0.010	0.286
C2	1.193	-1.270	-0.216
C3	-0.310	-1.280	0.161
C4	-1.045	-0.010	-0.330
C5	-0.321	1.269	0.180
C6	1.182	1.288	-0.203
N7	-2.483	-0.100	0.032
H8	2.960	0.016	-0.048
H9	1.928	0.005	1.393
H10	1.291	-1.331	-1.317
H11	1.688	-2.170	0.190
H12	-0.813	-2.171	-0.252
H13	-0.409	-1.342	1.264
H14	-1.010	-0.003	-1.437
H15	-0.420	1.311	1.283
H16	-0.830	2.167	-0.216
H17	1.668	2.189	0.210
H18	1.275	1.360	-1.304
H19	-2.992	0.720	-0.318
H20	-2.589	-0.092	1.055

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		1.5490	2.5682	3.0158	2.5613	1.5487	4.3986	1.1044	1.1072	2.1788	2.1923	3.5274	2.8544	3.3883	2.8465	3.5210	2.1938	2.1796	4.9871	4.5619
C2	1.5490		1.5501	2.5714	2.9828	2.5581	3.8660	2.1915	2.1806	1.1071	1.1042	2.1996	2.1825	2.8200	3.3928	3.9885	3.5177	2.8475	4.6356	4.1599
C3	2.5682	1.5501		1.5478	2.5496	2.9927	2.4762	3.5237	2.8601	2.1796	2.1877	1.1028	1.1089	2.1622	2.8257	3.5067	3.9944	3.4107	3.3800	2.7206
C4	3.0158	2.5714	1.5478		1.5558	2.5809	1.4854	4.0149	3.4366	2.8597	3.5226	2.1751	2.1722	1.1078	2.1764	2.1903	3.5342	2.8655	2.0792	2.0751
C5	2.5613	2.9828	2.5496	1.5558		1.5512	2.5634	3.5191	2.8508	3.4059	3.9827	3.5019	2.8282	2.1704	1.1084	1.1057	2.1918	2.1817	2.7724	2.7858
C6	1.5487	2.5581	2.9927	2.5809	1.5512		3.9261	2.1912	2.1796	2.8480	3.5164	3.9934	3.4059	2.8279	2.1859	2.1959	1.1044	1.1072	4.2143	4.2078
N7	4.3986	3.8660	2.4762	1.4854	2.5634	3.9261		5.4445	4.6175	4.1927	4.6594	2.6757	2.7128	2.0826	2.7945	2.8164	4.7438	4.2477	1.0268	1.0279
H8	1.1044	2.1915	3.5237	4.0149	3.5191	2.1912	5.4445		1.7721	2.4920	2.5395	4.3655	3.8618	4.2062	3.8564	4.3609	2.5411	2.4942	5.9994	5.6578
H9	1.1072	2.1806	2.8601	3.4366	2.8508	2.1796	4.6175	1.7721		3.0880	2.4965	3.8670	2.7007	4.0799	2.6891	3.8564	2.4975	3.0882	5.2583	4.5304
H10	2.1788	1.1071	2.1796	2.8597	3.4059	2.8480	4.1927	2.4920	3.0880		1.7702	2.5035	3.0906	2.6596	4.0827	4.2364	3.8558	2.6911	4.8527	4.7128
H11	2.1923	1.1042	2.1877	3.5226	3.9827	3.5164	4.6594	2.5395	2.4965	1.7702		2.5402	2.4976	3.8243	4.2133	5.0313	4.3588	3.8551	5.5242	4.8328
H12	3.5274	2.1996	1.1028	2.1751	3.5019	3.9934	2.6757	4.3655	3.8670	2.5035	2.5402		1.7739	2.4786	3.8251	4.3382	5.0380	4.2353	3.6210	3.0300
H13	2.8544	2.1825	1.1089	2.1722	2.8282	3.4059	2.7128	3.8618	2.7007	3.0906	2.4976	1.7739		3.0737	2.6523	3.8312	4.2301	4.0905	3.6640	2.5208
H14	3.3883	2.8200	2.1622	1.1078	2.1704	2.8279	2.0826	4.2062	4.0799	2.6596	3.8243	2.4786	3.0737		3.0783	2.4967	3.8336	2.6649	2.3879	2.9509
H15	2.8465	3.3928	2.8257	2.1764	1.1084	2.1859	2.7945	3.8564	2.6891	4.0827	4.2133	3.8251	2.6523	3.0783		1.7749	2.5071	3.0941	3.0869	2.5926
H16	3.5210	3.9885	3.5067	2.1903	1.1057	2.1959	2.8164	4.3609	3.8564	4.2364	5.0313	4.3382	3.8312	2.4967	1.7749		2.5346	2.5037	2.6035	3.1322
H17	2.1938	3.5177	3.9944	3.5342	2.1918	1.1044	4.7438	2.5411	2.4975	3.8558	4.3588	5.0380	4.2301	3.8336	2.5071	2.5346		1.7707	4.9150	4.9029
H18	2.1796	2.8475	3.4107	2.8655	2.1817	1.1072	4.2477	2.4942	3.0882	2.6911	3.8551	4.2353	4.0905	2.6649	3.0941	2.5037	1.7707		4.4265	4.7543
H19	4.9871	4.6356	3.3800	2.0792	2.7724	4.2143	1.0268	5.9994	5.2583	4.8527	5.5242	3.6210	3.6640	2.3879	3.0869	2.6035	4.9150	4.4265		1.6455
H20	4.5619	4.1599	2.7206	2.0751	2.7858	4.2078	1.0279	5.6578	4.5304	4.7128	4.8328	3.0300	2.5208	2.9509	2.5926	3.1322	4.9029	4.7543	1.6455

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.935	C1	C2	H10	109.098
C1	C2	H11	110.312	C1	C6	C5	111.430
C1	C6	H17	110.442	C1	C6	H18	109.174
C2	C1	C6	111.340	C2	C1	H8	110.235
C2	C1	H9	109.227	C2	C3	C4	112.210
C2	C3	H12	110.894	C2	C3	H13	109.201
C3	C2	H10	109.090	C3	C2	H11	109.881
C3	C4	C5	110.468	C3	C4	N7	109.422
C3	C4	H14	107.872	C4	C3	H12	109.135
C4	C3	H13	108.566	C4	C5	C6	112.334
C4	C5	H15	108.377	C4	C5	H16	109.603
C4	N7	H19	110.380	C4	N7	H20	109.971
C5	C4	N7	114.868	C5	C4	H14	107.956
C5	C6	H17	110.106	C5	C6	H18	109.163
C6	C1	H8	110.236	C6	C1	H9	109.172
C6	C5	H15	109.420	C6	C5	H16	110.355
N7	C4	H14	105.933	H8	C1	H9	106.501
H10	C2	H11	106.357	H12	C3	H13	106.654
H15	C5	H16	106.566	H17	C6	H18	106.385
H19	N7	H20	106.425

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.272
2	C	-0.277
3	C	-0.252
4	C	-0.089
5	C	-0.238
6	C	-0.279
7	N	-0.571
8	H	0.129
9	H	0.132
10	H	0.133
11	H	0.130
12	H	0.146
13	H	0.124
14	H	0.123
15	H	0.130
16	H	0.124
17	H	0.129
18	H	0.133
19	H	0.273
20	H	0.271

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

	x	y	z	Total
	0.727	1.105	0.436	1.393
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.809	-4.183	-1.589
y	-4.183	-47.829	-0.813
z	-1.589	-0.813	-45.681

Traceless
	x	y	z
x	-3.054	-4.183	-1.589
y	-4.183	-0.084	-0.813
z	-1.589	-0.813	3.138

Polar
3z²-r²	6.276
x²-y²	-1.980
xy	-4.183
xz	-1.589
yz	-0.813

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

	x	y	z
x	13.535	0.043	-0.089
y	0.043	12.434	0.059
z	-0.089	0.059	10.740

<r²> (average value of r²) Å²

<r²>	239.165
(<r²>)^1/2	15.465

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: BLYP/6-31+G**

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: BLYP/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)