CCCBDB calculation results Page

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

Energy calculated at ROHF/aug-cc-pVDZ

	hartrees
Energy at 0K	-289.270634
Energy at 298.15K	-289.287504
HF Energy	-289.270634
Nuclear repulsion energy	330.510215

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 ROHF/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3791	3791	0.83
2	A	3709	3709	0.66
3	A	3219	3219	71.94
4	A	3205	3205	124.72
5	A	3198	3198	77.30
6	A	3197	3197	71.07
7	A	3186	3186	86.56
8	A	3156	3156	84.42
9	A	3149	3149	12.29
10	A	3148	3148	15.20
11	A	3147	3147	13.83
12	A	3137	3137	27.16
13	A	3133	3133	12.55
14	A	1777	1777	35.59
15	A	1618	1618	1.59
16	A	1600	1600	5.97
17	A	1598	1598	5.36
18	A	1594	1594	2.51
19	A	1587	1587	0.10
20	A	1545	1545	7.67
21	A	1506	1506	4.41
22	A	1501	1501	0.59
23	A	1496	1496	1.15
24	A	1479	1479	0.65
25	A	1468	1468	1.78
26	A	1436	1436	0.72
27	A	1396	1396	0.73
28	A	1379	1379	2.26
29	A	1378	1378	1.06
30	A	1318	1318	4.55
31	A	1289	1289	1.58
32	A	1216	1216	21.01
33	A	1203	1203	4.76
34	A	1160	1160	0.47
35	A	1146	1146	1.24
36	A	1119	1119	6.69
37	A	1103	1103	0.47
38	A	1056	1056	3.04
39	A	998	998	11.89
40	A	971	971	51.82
41	A	946	946	4.68
42	A	921	921	88.15
43	A	904	904	5.69
44	A	847	847	0.41
45	A	836	836	3.77
46	A	589	589	0.97
47	A	491	491	0.98
48	A	482	482	1.70
49	A	436	436	0.23
50	A	368	368	10.99
51	A	355	355	0.72
52	A	268	268	31.07
53	A	240	240	8.73
54	A	169	169	0.35

Unscaled Zero Point Vibrational Energy (zpe) 43580.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 43580.7 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 ROHF/aug-cc-pVDZ

A	B	C
0.14229	0.07367	0.05343

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

Geometric Data calculated at ROHF/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.880	0.017	0.286
C2	1.183	-1.251	-0.214
C3	-0.302	-1.268	0.159
C4	-1.032	-0.015	-0.328
C5	-0.325	1.250	0.179
C6	1.158	1.275	-0.203
N7	-2.442	-0.098	0.035
H8	2.921	0.029	-0.043
H9	1.896	0.013	1.380
H10	1.282	-1.311	-1.302
H11	1.677	-2.136	0.192
H12	-0.792	-2.149	-0.255
H13	-0.401	-1.333	1.248
H14	-0.993	-0.009	-1.421
H15	-0.422	1.293	1.269
H16	-0.831	2.135	-0.217
H17	1.634	2.168	0.207
H18	1.250	1.344	-1.291
H19	-2.950	0.694	-0.311
H20	-2.554	-0.103	1.033

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		1.5308	2.5354	2.9757	2.5289	1.5306	4.3307	1.0916	1.0943	2.1543	2.1649	3.4818	2.8202	3.3416	2.8094	3.4765	2.1661	2.1550	4.9141	4.4981
C2	1.5308		1.5314	2.5392	2.9475	2.5263	3.8124	2.1646	2.1557	1.0941	1.0914	2.1700	2.1575	2.7815	3.3539	3.9399	3.4739	2.8104	4.5698	4.1037
C3	2.5354	1.5314		1.5297	2.5186	2.9544	2.4422	3.4796	2.8223	2.1549	2.1608	1.0898	1.0956	2.1352	2.7942	3.4643	3.9438	3.3662	3.3297	2.6820
C4	2.9757	2.5392	1.5297		1.5349	2.5442	1.4586	3.9627	3.3897	2.8250	3.4792	2.1492	2.1489	1.0938	2.1523	2.1620	3.4862	2.8247	2.0458	2.0437
C5	2.5289	2.9475	2.5186	1.5349		1.5316	2.5138	3.4752	2.8123	3.3665	3.9340	3.4588	2.7970	2.1422	1.0952	1.0928	2.1634	2.1563	2.7277	2.7439
C6	1.5306	2.5263	2.9544	2.5442	1.5316		3.8600	2.1647	2.1548	2.8122	3.4729	3.9407	3.3672	2.7850	2.1589	2.1667	1.0915	1.0942	4.1505	4.1478
N7	4.3307	3.8124	2.4422	1.4586	2.5138	3.8600		5.3647	4.5434	4.1382	4.5980	2.6487	2.6760	2.0559	2.7459	2.7650	4.6664	4.1792	1.0031	1.0042
H8	1.0916	2.1646	3.4796	3.9627	3.4752	2.1647	5.3647		1.7537	2.4624	2.5081	4.3093	3.8156	4.1490	3.8068	4.3057	2.5086	2.4652	5.9148	5.5811
H9	1.0943	2.1557	2.8223	3.3897	2.8123	2.1548	4.5434	1.7537		3.0532	2.4659	3.8177	2.6664	4.0240	2.6503	3.8063	2.4671	3.0533	5.1783	4.4655
H10	2.1543	1.0941	2.1549	2.8250	3.3665	2.8122	4.1382	2.4624	3.0532		1.7516	2.4696	3.0554	2.6238	4.0362	4.1849	3.8077	2.6546	4.7870	4.6501
H11	2.1649	1.0914	2.1608	3.4792	3.9340	3.4729	4.5980	2.5081	2.4659	1.7516		2.5083	2.4655	3.7754	4.1624	4.9696	4.3041	3.8067	5.4475	4.7686
H12	3.4818	2.1700	1.0898	2.1492	3.4588	3.9407	2.6487	4.3093	3.8177	2.4696	2.5083		1.7542	2.4459	3.7830	4.2847	4.9732	4.1764	3.5708	2.9919
H13	2.8202	2.1575	1.0956	2.1489	2.7970	3.3672	2.6760	3.8156	2.6664	3.0554	2.4655	1.7542		3.0375	2.6267	3.7890	4.1811	4.0421	3.6109	2.4886
H14	3.3416	2.7815	2.1352	1.0938	2.1422	2.7850	2.0559	4.1490	4.0240	2.6238	3.7754	2.4459	3.0375		3.0422	2.4640	3.7795	2.6221	2.3576	2.9097
H15	2.8094	3.3539	2.7942	2.1523	1.0952	2.1589	2.7459	3.8068	2.6503	4.0362	4.1624	3.7830	2.6267	3.0422		1.7555	2.4733	3.0577	3.0412	2.5599
H16	3.4765	3.9399	3.4643	2.1620	1.0928	2.1667	2.7650	4.3057	3.8063	4.1849	4.9696	4.2847	3.7890	2.4640	1.7555		2.5010	2.4718	2.5645	3.0886
H17	2.1661	3.4739	3.9438	3.4862	2.1634	1.0915	4.6664	2.5086	2.4671	3.8077	4.3041	4.9732	4.1811	3.7795	2.4733	2.5010		1.7521	4.8430	4.8350
H18	2.1550	2.8104	3.3662	2.8247	2.1563	1.0942	4.1792	2.4652	3.0533	2.6546	3.8067	4.1764	4.0421	2.6221	3.0577	2.4718	1.7521		4.3617	4.6865
H19	4.9141	4.5698	3.3297	2.0458	2.7277	4.1505	1.0031	5.9148	5.1783	4.7870	5.4475	3.5708	3.6109	2.3576	3.0412	2.5645	4.8430	4.3617		1.6121
H20	4.4981	4.1037	2.6820	2.0437	2.7439	4.1478	1.0042	5.5811	4.4655	4.6501	4.7686	2.9919	2.4886	2.9097	2.5599	3.0886	4.8350	4.6865	1.6121

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.785	C1	C2	H10	109.185
C1	C2	H11	110.180	C1	C6	C5	111.352
C1	C6	H17	110.273	C1	C6	H18	109.242
C2	C1	C6	111.219	C2	C1	H8	110.142
C2	C1	H9	109.285	C2	C3	C4	112.102
C2	C3	H12	110.634	C2	C3	H13	109.308
C3	C2	H10	109.191	C3	C2	H11	109.813
C3	C4	C5	110.540	C3	C4	N7	109.603
C3	C4	H14	107.796	C4	C3	H12	109.111
C4	C3	H13	108.752	C4	C5	C6	112.128
C4	C5	H15	108.678	C4	C5	H16	109.573
C4	N7	H19	111.066	C4	N7	H20	110.809
C5	C4	N7	114.204	C5	C4	H14	107.979
C5	C6	H17	109.995	C5	C6	H18	109.282
C6	C1	H8	110.158	C6	C1	H9	109.222
C6	C5	H15	109.427	C6	C5	H16	110.174
N7	C4	H14	106.439	H8	C1	H9	106.700
H10	C2	H11	106.540	H12	C3	H13	106.774
H15	C5	H16	106.702	H17	C6	H18	106.572
H19	N7	H20	106.857

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.332
2	C	0.327
3	C	0.514
4	C	-0.134
5	C	0.547
6	C	0.319
7	N	-0.341
8	H	-0.142
9	H	-0.131
10	H	-0.117
11	H	-0.132
12	H	-0.103
13	H	-0.121
14	H	-0.275
15	H	-0.081
16	H	-0.121
17	H	-0.143
18	H	-0.125
19	H	-0.061
20	H	-0.010

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

	x	y	z	Total
	0.640	1.076	0.432	1.324
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.887	-3.913	-1.505
y	-3.913	-46.993	-0.731
z	-1.505	-0.731	-44.682

Traceless
	x	y	z
x	-3.049	-3.913	-1.505
y	-3.913	-0.209	-0.731
z	-1.505	-0.731	3.258

Polar
3z²-r²	6.516
x²-y²	-1.894
xy	-3.913
xz	-1.505
yz	-0.731

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	232.874
(<r²>)^1/2	15.260

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: ROHF/aug-cc-pVDZ

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: ROHF/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)