CCCBDB calculation results Page

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

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-287.480262
Energy at 298.15K	-287.495975
HF Energy	-287.480262
Nuclear repulsion energy	320.903163

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3454	3195	31.25
2	A	3343	3093	17.02
3	A	3337	3087	1.13
4	A	3331	3082	3.11
5	A	3327	3078	3.67
6	A	3320	3071	5.01
7	A	3268	3024	30.97
8	A	3243	3000	4.12
9	A	3230	2988	4.95
10	A	3229	2987	4.96
11	A	3229	2987	5.61
12	A	3227	2986	8.32
13	A	3214	2973	7.52
14	A	1807	1672	3.28
15	A	1640	1518	0.13
16	A	1628	1507	0.08
17	A	1626	1505	1.11
18	A	1624	1503	2.18
19	A	1621	1499	0.17
20	A	1495	1384	1.78
21	A	1466	1357	3.91
22	A	1465	1355	0.82
23	A	1456	1347	2.43
24	A	1450	1341	3.28
25	A	1438	1331	9.78
26	A	1396	1292	4.12
27	A	1361	1259	1.03
28	A	1345	1245	2.54
29	A	1333	1233	0.62
30	A	1285	1188	4.13
31	A	1265	1171	3.57
32	A	1198	1109	8.10
33	A	1168	1080	2.23
34	A	1144	1058	0.92
35	A	1128	1043	0.30
36	A	1081	1000	0.75
37	A	1071	991	0.58
38	A	1033	956	24.45
39	A	974	901	1.11
40	A	953	882	26.92
41	A	925	856	8.50
42	A	917	849	6.57
43	A	874	808	3.75
44	A	831	769	0.21
45	A	801	741	1.91
46	A	550	508	2.91
47	A	447	414	0.71
48	A	444	411	0.57
49	A	402	372	0.02
50	A	322	298	17.36
51	A	309	286	1.37
52	A	270	249	32.23
53	A	217	201	3.50
54	A	141	130	0.37

Unscaled Zero Point Vibrational Energy (zpe) 43324.7 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 40084.1 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/STO-3G

A	B	C
0.13430	0.06924	0.05031

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.930	0.020	0.297
C2	1.221	-1.284	-0.223
C3	-0.302	-1.307	0.174
C4	-1.053	-0.021	-0.349
C5	-0.334	1.289	0.185
C6	1.189	1.310	-0.214
N7	-2.551	-0.133	0.029
H8	2.988	0.035	-0.046
H9	1.939	0.017	1.409
H10	1.312	-1.336	-1.330
H11	1.728	-2.181	0.197
H12	-0.794	-2.210	-0.247
H13	-0.396	-1.357	1.282
H14	-1.016	-0.013	-1.465
H15	-0.426	1.328	1.293
H16	-0.842	2.189	-0.228
H17	1.675	2.217	0.211
H18	1.277	1.371	-1.321
H19	-2.951	0.819	-0.286
H20	-2.543	0.011	1.099

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		1.5732	2.6000	3.0524	2.5977	1.5732	4.4922	1.1121	1.1121	2.2063	2.2123	3.5625	2.8769	3.4329	2.8733	3.5590	2.2135	2.2067	4.9808	4.5446
C2	1.5732		1.5740	2.6038	3.0340	2.5951	3.9521	2.2123	2.2071	1.1121	1.1121	2.2173	2.2097	2.8570	3.4404	4.0396	3.5573	2.8741	4.6728	4.1942
C3	2.6000	1.5740		1.5777	2.5962	3.0374	2.5413	3.5600	2.8809	2.2065	2.2103	1.1114	1.1126	2.2070	2.8657	3.5598	4.0407	3.4495	3.4277	2.7592
C4	3.0524	2.6038	1.5777		1.5872	2.6114	1.5496	4.0523	3.4700	2.8779	3.5626	2.2065	2.2073	1.1169	2.2161	2.2233	3.5724	2.8827	2.0773	2.0780
C5	2.5977	3.0340	2.5962	1.5872		1.5744	2.6390	3.5579	2.8779	3.4487	4.0361	3.5559	2.8648	2.2095	1.1131	1.1130	2.2124	2.2061	2.7009	2.7112
C6	1.5732	2.5951	3.0374	2.6114	1.5744		4.0169	2.2112	2.2066	2.8748	3.5563	4.0411	3.4443	2.8600	2.2093	2.2135	1.1124	1.1122	4.1704	4.1644
N7	4.4922	3.9521	2.5413	1.5496	2.6390	4.0169		5.5423	4.6999	4.2686	4.7471	2.7352	2.7770	2.1461	2.8724	2.8942	4.8388	4.3288	1.0796	1.0795
H8	1.1121	2.2123	3.5600	4.0523	3.5579	2.2112	5.5423		1.7942	2.5170	2.5605	4.4026	3.8925	4.2477	3.8887	4.3979	2.5598	2.5173	5.9955	5.6482
H9	1.1121	2.2071	2.8809	3.4700	2.8779	2.2066	4.6999	1.7942		3.1184	2.5184	3.8948	2.7119	4.1220	2.7067	3.8903	2.5196	3.1185	5.2375	4.4925
H10	2.2063	1.1121	2.2065	2.8779	3.4487	2.8748	4.2686	2.5170	3.1184		1.7939	2.5243	3.1206	2.6809	4.1231	4.2751	3.8896	2.7073	4.8897	4.7513
H11	2.2123	1.1121	2.2103	3.5626	4.0361	3.5563	4.7471	2.5605	2.5184	1.7939		2.5607	2.5233	3.8717	4.2608	5.0871	4.3982	3.8888	5.5792	4.8844
H12	3.5625	2.2173	1.1114	2.2065	3.5559	4.0411	2.7352	4.4026	3.8948	2.5243	2.5607		1.7953	2.5224	3.8768	4.3992	5.0897	4.2740	3.7193	3.1314
H13	2.8769	2.2097	1.1126	2.2073	2.8648	3.4443	2.7770	3.8925	2.7119	3.1206	2.5233	1.7953		3.1200	2.6851	3.8793	4.2669	4.1245	3.7041	2.5520
H14	3.4329	2.8570	2.2070	1.1169	2.2095	2.8600	2.1461	4.2477	4.1220	2.6809	3.8717	2.5224	3.1200		3.1233	2.5308	3.8753	2.6816	2.4142	2.9846
H15	2.8733	3.4404	2.8657	2.2161	1.1131	2.2093	2.8724	3.8887	2.7067	4.1231	4.2608	3.8768	2.6851	3.1233		1.7972	2.5248	3.1200	3.0218	2.5009
H16	3.5590	4.0396	3.5598	2.2233	1.1130	2.2135	2.8942	4.3979	3.8903	4.2751	5.0871	4.3992	3.8793	2.5308	1.7972		2.5551	2.5203	2.5153	3.0654
H17	2.2135	3.5573	4.0407	3.5724	2.2124	1.1124	4.8388	2.5598	2.5196	3.8896	4.3982	5.0897	4.2669	3.8753	2.5248	2.5551		1.7942	4.8580	4.8419
H18	2.2067	2.8741	3.4495	2.8827	2.2061	1.1122	4.3288	2.5173	3.1185	2.7073	3.8888	4.2740	4.1245	2.6816	3.1200	2.5203	1.7942		4.3877	4.7218
H19	4.9808	4.6728	3.4277	2.0773	2.7009	4.1704	1.0796	5.9955	5.2375	4.8897	5.5792	3.7193	3.7041	2.4142	3.0218	2.5153	4.8580	4.3877		1.6548
H20	4.5446	4.1942	2.7592	2.0780	2.7112	4.1644	1.0795	5.6482	4.4925	4.7513	4.8844	3.1314	2.5520	2.9846	2.5009	3.0654	4.8419	4.7218	1.6548

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.402	C1	C2	H10	109.292
C1	C2	H11	109.753	C1	C6	C5	111.238
C1	C6	H17	109.835	C1	C6	H18	109.321
C2	C1	C6	111.131	C2	C1	H8	109.751
C2	C1	H9	109.348	C2	C3	C4	111.412
C2	C3	H12	110.128	C2	C3	H13	109.466
C3	C2	H10	109.250	C3	C2	H11	109.546
C3	C4	C5	110.231	C3	C4	N7	108.702
C3	C4	H14	108.774	C4	C3	H12	109.049
C4	C3	H13	109.042	C4	C5	C6	111.369
C4	C5	H15	109.044	C4	C5	H16	109.595
C4	N7	H19	102.922	C4	N7	H20	102.981
C5	C4	N7	114.550	C5	C4	H14	108.333
C5	C6	H17	109.662	C5	C6	H18	109.186
C6	C1	H8	109.671	C6	C1	H9	109.317
C6	C5	H15	109.378	C6	C5	H16	109.704
N7	C4	H14	106.046	H8	C1	H9	107.548
H10	C2	H11	107.514	H12	C3	H13	107.661
H15	C5	H16	107.671	H17	C6	H18	107.519
H19	N7	H20	100.069

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.129
2	C	-0.129
3	C	-0.130
4	C	0.004
5	C	-0.138
6	C	-0.128
7	N	-0.343
8	H	0.067
9	H	0.064
10	H	0.065
11	H	0.067
12	H	0.076
13	H	0.062
14	H	0.067
15	H	0.060
16	H	0.062
17	H	0.067
18	H	0.065
19	H	0.136
20	H	0.135

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

	x	y	z	Total
	0.860	1.271	0.544	1.628
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.993	-4.061	-1.659
y	-4.061	-42.537	-0.245
z	-1.659	-0.245	-41.183

Traceless
	x	y	z
x	-4.133	-4.061	-1.659
y	-4.061	1.051	-0.245
z	-1.659	-0.245	3.082

Polar
3z²-r²	6.164
x²-y²	-3.456
xy	-4.061
xz	-1.659
yz	-0.245

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

	x	y	z
x	6.588	-0.236	-0.120
y	-0.236	5.700	-0.128
z	-0.120	-0.128	5.222

<r²> (average value of r²) Å²

<r²>	242.447
(<r²>)^1/2	15.571

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: BLYP/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)