CCCBDB calculation results Page

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

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-50.179072
Energy at 298.15K	-50.195806
HF Energy	-50.179072
Nuclear repulsion energy	184.506091

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 HF/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3811	3422	0.01
2	A	3723	3344	0.86
3	A	3271	2937	155.35
4	A	3257	2925	171.91
5	A	3246	2915	43.06
6	A	3242	2912	92.47
7	A	3235	2905	113.98
8	A	3215	2887	41.50
9	A	3209	2882	17.10
10	A	3203	2876	44.95
11	A	3198	2871	31.24
12	A	3194	2869	68.53
13	A	3185	2860	36.12
14	A	1824	1638	34.56
15	A	1644	1476	1.09
16	A	1627	1461	2.72
17	A	1624	1459	4.21
18	A	1618	1453	4.81
19	A	1611	1447	0.06
20	A	1563	1403	8.69
21	A	1528	1372	5.95
22	A	1522	1366	0.58
23	A	1518	1363	0.67
24	A	1489	1338	3.43
25	A	1478	1327	6.92
26	A	1444	1297	2.29
27	A	1400	1257	1.01
28	A	1388	1246	0.43
29	A	1382	1241	4.73
30	A	1322	1188	8.82
31	A	1295	1163	1.67
32	A	1219	1095	24.99
33	A	1212	1089	7.63
34	A	1162	1043	0.39
35	A	1149	1032	1.35
36	A	1124	1009	9.99
37	A	1106	993	0.83
38	A	1054	946	4.36
39	A	1007	904	92.75
40	A	971	872	56.95
41	A	940	844	9.58
42	A	931	836	18.97
43	A	902	810	2.19
44	A	844	758	0.18
45	A	834	749	2.45
46	A	579	520	0.86
47	A	481	432	2.03
48	A	472	424	2.18
49	A	426	382	0.23
50	A	360	323	15.47
51	A	347	312	1.28
52	A	272	244	46.15
53	A	235	211	7.68
54	A	166	149	0.50

Unscaled Zero Point Vibrational Energy (zpe) 44027.8 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 39536.9 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 HF/CEP-31G*

A	B	C
0.14084	0.07293	0.05291

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.890	0.018	0.290
C2	1.190	-1.258	-0.218
C3	-0.304	-1.275	0.163
C4	-1.036	-0.016	-0.332
C5	-0.328	1.256	0.182
C6	1.164	1.282	-0.208
N7	-2.457	-0.101	0.035
H8	2.932	0.030	-0.035
H9	1.898	0.014	1.384
H10	1.284	-1.311	-1.306
H11	1.685	-2.144	0.184
H12	-0.794	-2.157	-0.249
H13	-0.400	-1.336	1.253
H14	-0.997	-0.011	-1.424
H15	-0.419	1.297	1.273
H16	-0.833	2.143	-0.211
H17	1.641	2.177	0.198
H18	1.252	1.344	-1.297
H19	-2.954	0.699	-0.320
H20	-2.554	-0.076	1.038

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		1.5410	2.5492	2.9909	2.5422	1.5408	4.3553	1.0921	1.0942	2.1637	2.1740	3.4964	2.8288	3.3574	2.8164	3.4904	2.1753	2.1644	4.9296	4.5065
C2	1.5410		1.5416	2.5510	2.9638	2.5402	3.8338	2.1743	2.1651	1.0939	1.0918	2.1788	2.1674	2.7913	3.3670	3.9572	3.4889	2.8177	4.5841	4.1217
C3	2.5492	1.5416		1.5383	2.5319	2.9719	2.4555	3.4948	2.8291	2.1642	2.1702	1.0901	1.0955	2.1445	2.8034	3.4794	3.9622	3.3786	3.3403	2.6956
C4	2.9909	2.5510	1.5383		1.5442	2.5571	1.4701	3.9792	3.3995	2.8301	3.4922	2.1561	2.1583	1.0929	2.1631	2.1721	3.5004	2.8311	2.0477	2.0457
C5	2.5422	2.9638	2.5319	1.5442		1.5419	2.5291	3.4897	2.8187	3.3775	3.9514	3.4721	2.8059	2.1528	1.0955	1.0937	2.1732	2.1656	2.7316	2.7315
C6	1.5408	2.5402	2.9719	2.5571	1.5419		3.8833	2.1738	2.1640	2.8192	3.4878	3.9580	3.3816	2.7966	2.1677	2.1747	1.0919	1.0940	4.1607	4.1490
N7	4.3553	3.8338	2.4555	1.4701	2.5291	3.8833		5.3908	4.5607	4.1545	4.6203	2.6590	2.6900	2.0663	2.7632	2.7808	4.6908	4.1974	1.0073	1.0078
H8	1.0921	2.1743	3.4948	3.9792	3.4897	2.1738	5.3908		1.7556	2.4761	2.5159	4.3263	3.8246	4.1678	3.8140	4.3215	2.5160	2.4785	5.9312	5.5905
H9	1.0942	2.1651	2.8291	3.3995	2.8187	2.1640	4.5607	1.7556		3.0618	2.4788	3.8255	2.6692	4.0339	2.6513	3.8132	2.4799	3.0618	5.1889	4.4663
H10	2.1637	1.0939	2.1642	2.8301	3.3775	2.8192	4.1545	2.4761	3.0618		1.7538	2.4811	3.0641	2.6284	4.0443	4.1973	3.8152	2.6560	4.7939	4.6641
H11	2.1740	1.0918	2.1702	3.4922	3.9514	3.4878	4.6203	2.5159	2.4788	1.7538		2.5169	2.4784	3.7853	4.1774	4.9877	4.3210	3.8144	5.4644	4.7929
H12	3.4964	2.1788	1.0901	2.1561	3.4721	3.9580	2.6590	4.3263	3.8255	2.4811	2.5169		1.7564	2.4552	3.7927	4.3006	4.9913	4.1890	3.5817	3.0139
H13	2.8288	2.1674	1.0955	2.1583	2.8059	3.3816	2.6900	3.8246	2.6692	3.0641	2.4784	1.7564		3.0461	2.6328	3.7994	4.1974	4.0515	3.6250	2.5044
H14	3.3574	2.7913	2.1445	1.0929	2.1528	2.7966	2.0663	4.1678	4.0339	2.6284	3.7853	2.4552	3.0461		3.0526	2.4778	3.7916	2.6291	2.3569	2.9140
H15	2.8164	3.3670	2.8034	2.1631	1.0955	2.1677	2.7632	3.8140	2.6513	4.0443	4.1774	3.7927	2.6328	3.0526		1.7579	2.4848	3.0656	3.0530	2.5480
H16	3.4904	3.9572	3.4794	2.1721	1.0937	2.1747	2.7808	4.3215	3.8132	4.1973	4.9877	4.3006	3.7994	2.4778	1.7579		2.5079	2.4829	2.5682	3.0728
H17	2.1753	3.4889	3.9622	3.5004	2.1732	1.0919	4.6908	2.5160	2.4799	3.8152	4.3210	4.9913	4.1974	3.7916	2.4848	2.5079		1.7542	4.8546	4.8343
H18	2.1644	2.8177	3.3786	2.8311	2.1656	1.0940	4.1974	2.4785	3.0618	2.6560	3.8144	4.1890	4.0515	2.6291	3.0656	2.4829	1.7542		4.3661	4.6851
H19	4.9296	4.5841	3.3403	2.0477	2.7316	4.1607	1.0073	5.9312	5.1889	4.7939	5.4644	3.5817	3.6250	2.3569	3.0530	2.5682	4.8546	4.3661		1.6144
H20	4.5065	4.1217	2.6956	2.0457	2.7315	4.1490	1.0078	5.5905	4.4663	4.6641	4.7929	3.0139	2.5044	2.9140	2.5480	3.0728	4.8343	4.6851	1.6144

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.579	C1	C2	H10	109.226
C1	C2	H11	110.154	C1	C6	C5	111.111
C1	C6	H17	110.262	C1	C6	H18	109.291
C2	C1	C6	111.027	C2	C1	H8	110.164
C2	C1	H9	109.321	C2	C3	C4	111.843
C2	C3	H12	110.598	C2	C3	H13	109.380
C3	C2	H10	109.224	C3	C2	H11	109.817
C3	C4	C5	110.439	C3	C4	N7	109.392
C3	C4	H14	107.980	C4	C3	H12	109.038
C4	C3	H13	108.895	C4	C5	C6	111.906
C4	C5	H15	108.868	C4	C5	H16	109.671
C4	N7	H19	110.084	C4	N7	H20	109.887
C5	C4	N7	114.048	C5	C4	H14	108.219
C5	C6	H17	110.023	C5	C6	H18	109.308
C6	C1	H8	110.140	C6	C1	H9	109.248
C6	C5	H15	109.391	C6	C5	H16	110.038
N7	C4	H14	106.519	H8	C1	H9	106.841
H10	C2	H11	106.713	H12	C3	H13	106.949
H15	C5	H16	106.826	H17	C6	H18	106.739
H19	N7	H20	106.473

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.233
2	C	-0.186
3	C	-0.221
4	C	-0.037
5	C	-0.222
6	C	-0.203
7	N	-0.622
8	H	0.144
9	H	0.073
10	H	0.073
11	H	0.139
12	H	0.153
13	H	0.062
14	H	0.097
15	H	0.073
16	H	0.125
17	H	0.140
18	H	0.074
19	H	0.290
20	H	0.281

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

	x	y	z	Total
	0.685	1.281	0.512	1.540
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.772	-4.521	-1.727
y	-4.521	-46.544	-0.679
z	-1.727	-0.679	-43.856

Traceless
	x	y	z
x	-3.572	-4.521	-1.727
y	-4.521	-0.230	-0.679
z	-1.727	-0.679	3.802

Polar
3z²-r²	7.604
x²-y²	-2.228
xy	-4.521
xz	-1.727
yz	-0.679

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

	x	y	z
x	10.614	-0.132	-0.079
y	-0.132	9.586	-0.124
z	-0.079	-0.124	8.538

<r²> (average value of r²) Å²

<r²>	193.573
(<r²>)^1/2	13.913

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: HF/CEP-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: HF/CEP-31G*

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)