CCCBDB calculation results Page

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

Energy calculated at ROHF/aug-cc-pVTZ

	hartrees
Energy at 0K	-289.337238
Energy at 298.15K	-289.354104
HF Energy	-289.337238
Nuclear repulsion energy	331.450975

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3791	3791	1.32
2	A	3712	3712	0.76
3	A	3203	3203	65.61
4	A	3188	3188	126.56
5	A	3183	3183	85.43
6	A	3180	3180	72.26
7	A	3170	3170	79.59
8	A	3143	3143	93.33
9	A	3138	3138	10.28
10	A	3135	3135	11.08
11	A	3132	3132	7.03
12	A	3124	3124	14.98
13	A	3120	3120	10.09
14	A	1789	1789	35.75
15	A	1632	1632	1.48
16	A	1616	1616	7.80
17	A	1613	1613	4.48
18	A	1610	1610	1.16
19	A	1603	1603	0.17
20	A	1552	1552	7.25
21	A	1512	1512	3.92
22	A	1510	1510	0.90
23	A	1503	1503	1.39
24	A	1492	1492	0.51
25	A	1482	1482	1.67
26	A	1452	1452	0.84
27	A	1405	1405	0.76
28	A	1389	1389	2.34
29	A	1387	1387	0.84
30	A	1326	1326	4.04
31	A	1297	1297	1.52
32	A	1218	1218	19.30
33	A	1201	1201	5.76
34	A	1163	1163	0.03
35	A	1151	1151	1.75
36	A	1120	1120	7.80
37	A	1104	1104	0.96
38	A	1059	1059	2.98
39	A	1002	1002	4.24
40	A	972	972	51.92
41	A	949	949	1.62
42	A	915	915	94.91
43	A	900	900	14.32
44	A	854	854	1.09
45	A	834	834	4.43
46	A	590	590	0.96
47	A	491	491	1.01
48	A	482	482	1.71
49	A	436	436	0.23
50	A	367	367	10.78
51	A	354	354	0.71
52	A	264	264	29.04
53	A	237	237	10.11
54	A	168	168	0.33

Unscaled Zero Point Vibrational Energy (zpe) 43606.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 43606.9 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 ROHF/aug-cc-pVTZ

A	B	C
0.14306	0.07401	0.05367

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

Geometric Data calculated at ROHF/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.876	0.016	0.285
C2	1.180	-1.249	-0.214
C3	-0.302	-1.265	0.158
C4	-1.030	-0.014	-0.327
C5	-0.324	1.248	0.178
C6	1.156	1.272	-0.202
N7	-2.436	-0.095	0.035
H8	2.911	0.027	-0.040
H9	1.892	0.012	1.373
H10	1.278	-1.307	-1.295
H11	1.671	-2.129	0.187
H12	-0.789	-2.141	-0.253
H13	-0.401	-1.331	1.240
H14	-0.990	-0.007	-1.414
H15	-0.420	1.292	1.262
H16	-0.826	2.128	-0.214
H17	1.630	2.159	0.204
H18	1.248	1.340	-1.284
H19	-2.947	0.689	-0.311
H20	-2.553	-0.115	1.027

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		1.5276	2.5302	2.9698	2.5236	1.5274	4.3211	1.0848	1.0876	2.1464	2.1576	3.4709	2.8128	3.3320	2.8022	3.4655	2.1587	2.1471	4.9067	4.4932
C2	1.5276		1.5281	2.5341	2.9412	2.5210	3.8043	2.1573	2.1480	1.0875	1.0846	2.1624	2.1499	2.7734	3.3455	3.9277	3.4629	2.8024	4.5613	4.0946
C3	2.5302	1.5281		1.5264	2.5136	2.9484	2.4372	3.4687	2.8146	2.1470	2.1535	1.0832	1.0892	2.1272	2.7877	3.4533	3.9322	3.3569	3.3226	2.6736
C4	2.9698	2.5341	1.5264		1.5321	2.5394	1.4546	3.9513	3.3805	2.8172	3.4683	2.1419	2.1413	1.0873	2.1451	2.1546	3.4757	2.8175	2.0429	2.0409
C5	2.5236	2.9412	2.5136	1.5321		1.5282	2.5076	3.4642	2.8045	3.3567	3.9223	3.4482	2.7901	2.1340	1.0887	1.0862	2.1561	2.1485	2.7268	2.7480
C6	1.5274	2.5210	2.9484	2.5394	1.5282		3.8512	2.1574	2.1470	2.8040	3.4620	3.9289	3.3586	2.7768	2.1512	2.1592	1.0847	1.0876	4.1463	4.1470
N7	4.3211	3.8043	2.4372	1.4546	2.5076	3.8512		5.3491	4.5318	4.1276	4.5854	2.6425	2.6686	2.0487	2.7376	2.7561	4.6527	4.1682	0.9982	0.9992
H8	1.0848	2.1573	3.4687	3.9513	3.4642	2.1574	5.3491		1.7418	2.4540	2.4983	4.2939	3.8018	4.1359	3.7931	4.2904	2.4990	2.4568	5.9020	5.5695
H9	1.0876	2.1480	2.8146	3.3805	2.8045	2.1470	4.5318	1.7418		3.0391	2.4577	3.8038	2.6609	4.0090	2.6450	3.7925	2.4590	3.0392	5.1687	4.4610
H10	2.1464	1.0875	2.1470	2.8172	3.3567	2.8040	4.1276	2.4540	3.0391		1.7399	2.4608	3.0414	2.6172	4.0221	4.1710	3.7931	2.6478	4.7765	4.6364
H11	2.1576	1.0846	2.1535	3.4683	3.9223	3.4620	4.5854	2.4983	2.4577	1.7399		2.4985	2.4573	3.7609	4.1506	4.9514	4.2889	3.7922	5.4331	4.7543
H12	3.4709	2.1624	1.0832	2.1419	3.4482	3.9289	2.6425	4.2939	3.8038	2.4608	2.4985		1.7428	2.4374	3.7704	4.2693	4.9553	4.1633	3.5602	2.9760
H13	2.8128	2.1499	1.0892	2.1413	2.7901	3.3586	2.6686	3.8018	2.6609	3.0414	2.4573	1.7428		3.0235	2.6226	3.7757	4.1691	4.0281	3.6014	2.4810
H14	3.3320	2.7734	2.1272	1.0873	2.1340	2.7768	2.0487	4.1359	4.0090	2.6172	3.7609	2.4374	3.0235		3.0282	2.4545	3.7650	2.6158	2.3524	2.9004
H15	2.8022	3.3455	2.7877	2.1451	1.0887	2.1512	2.7376	3.7931	2.6450	4.0221	4.1506	3.7704	2.6226	3.0282		1.7439	2.4648	3.0437	3.0371	2.5665
H16	3.4655	3.9277	3.4533	2.1546	1.0862	2.1592	2.7561	4.2904	3.7925	4.1710	4.9514	4.2693	3.7757	2.4545	1.7439		2.4918	2.4632	2.5648	3.0910
H17	2.1587	3.4629	3.9322	3.4757	2.1561	1.0847	4.6527	2.4990	2.4590	3.7931	4.2889	4.9553	4.1691	3.7650	2.4648	2.4918		1.7404	4.8353	4.8327
H18	2.1471	2.8024	3.3569	2.8175	2.1485	1.0876	4.1682	2.4568	3.0392	2.6478	3.7922	4.1633	4.0281	2.6158	3.0437	2.4632	1.7404		4.3559	4.6809
H19	4.9067	4.5613	3.3226	2.0429	2.7268	4.1463	0.9982	5.9020	5.1687	4.7765	5.4331	3.5602	3.6014	2.3524	3.0371	2.5648	4.8353	4.3559		1.6099
H20	4.4932	4.0946	2.6736	2.0409	2.7480	4.1470	0.9992	5.5695	4.4610	4.6364	4.7543	2.9760	2.4810	2.9004	2.5665	3.0910	4.8327	4.6809	1.6099

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.796	C1	C2	H10	109.170
C1	C2	H11	110.223	C1	C6	C5	111.355
C1	C6	H17	110.317	C1	C6	H18	109.225
C2	C1	C6	111.217	C2	C1	H8	110.184
C2	C1	H9	109.286	C2	C3	C4	112.122
C2	C3	H12	110.656	C2	C3	H13	109.310
C3	C2	H10	109.181	C3	C2	H11	109.860
C3	C4	C5	110.539	C3	C4	N7	109.661
C3	C4	H14	107.768	C4	C3	H12	109.144
C4	C3	H13	108.750	C4	C5	C6	112.151
C4	C5	H15	108.691	C4	C5	H16	109.577
C4	N7	H19	111.430	C4	N7	H20	111.201
C5	C4	N7	114.170	C5	C4	H14	107.907
C5	C6	H17	110.048	C5	C6	H18	109.284
C6	C1	H8	110.207	C6	C1	H9	109.223
C6	C5	H15	109.431	C6	C5	H16	110.213
N7	C4	H14	106.514	H8	C1	H9	106.605
H10	C2	H11	106.459	H12	C3	H13	106.692
H15	C5	H16	106.612	H17	C6	H18	106.482
H19	N7	H20	107.417

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.487
2	C	-0.502
3	C	-0.583
4	C	0.648
5	C	-0.524
6	C	-0.531
7	N	-0.822
8	H	0.334
9	H	0.149
10	H	0.131
11	H	0.322
12	H	0.294
13	H	0.185
14	H	0.301
15	H	0.195
16	H	0.320
17	H	0.311
18	H	0.152
19	H	0.054
20	H	0.053

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

	x	y	z	Total
	0.622	1.052	0.434	1.297
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.591	-3.832	-1.504
y	-3.832	-46.767	-0.749
z	-1.504	-0.749	-44.508

Traceless
	x	y	z
x	-2.954	-3.832	-1.504
y	-3.832	-0.218	-0.749
z	-1.504	-0.749	3.171

Polar
3z²-r²	6.343
x²-y²	-1.824
xy	-3.832
xz	-1.504
yz	-0.749

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>	231.731
(<r²>)^1/2	15.223

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: ROHF/aug-cc-pVTZ

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-pVTZ

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)