CCCBDB calculation results Page

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

Energy calculated at ROHF/cc-pVTZ

	hartrees
Energy at 0K	-289.334377
Energy at 298.15K	-289.351251
HF Energy	-289.334377
Nuclear repulsion energy	331.461628

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3786	3411	0.38
2	A	3708	3341	0.23
3	A	3203	2886	66.85
4	A	3188	2872	127.95
5	A	3183	2868	86.88
6	A	3180	2865	72.80
7	A	3169	2856	82.89
8	A	3142	2831	95.91
9	A	3137	2827	9.32
10	A	3135	2825	12.44
11	A	3132	2822	6.46
12	A	3123	2813	15.46
13	A	3119	2810	10.80
14	A	1790	1613	33.69
15	A	1632	1471	1.51
16	A	1616	1456	7.70
17	A	1614	1454	4.40
18	A	1610	1451	1.25
19	A	1604	1445	0.13
20	A	1553	1400	6.76
21	A	1512	1362	4.34
22	A	1510	1360	0.83
23	A	1503	1354	1.41
24	A	1491	1344	0.47
25	A	1482	1335	1.94
26	A	1452	1308	1.12
27	A	1405	1266	0.90
28	A	1389	1251	2.50
29	A	1387	1249	0.88
30	A	1327	1195	4.48
31	A	1298	1169	2.04
32	A	1219	1098	18.25
33	A	1203	1083	5.87
34	A	1163	1048	0.04
35	A	1151	1037	1.62
36	A	1121	1010	9.10
37	A	1104	995	1.18
38	A	1059	954	2.63
39	A	1002	903	10.13
40	A	977	880	74.77
41	A	949	855	1.98
42	A	926	834	87.54
43	A	901	812	7.66
44	A	854	769	0.73
45	A	835	752	3.41
46	A	590	532	1.01
47	A	491	442	0.98
48	A	482	434	1.66
49	A	436	392	0.21
50	A	367	331	11.00
51	A	353	318	0.76
52	A	268	242	30.63
53	A	238	215	7.93
54	A	169	152	0.30

Unscaled Zero Point Vibrational Energy (zpe) 43616.1 cm^-1
Scaled (by 0.901) Zero Point Vibrational Energy (zpe) 39298.1 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 ROHF/cc-pVTZ

A	B	C
0.14304	0.07403	0.05368

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

Geometric Data calculated at ROHF/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.876	0.016	0.286
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	0.177
C6	1.156	1.272	-0.202
N7	-2.436	-0.097	0.035
H8	2.911	0.028	-0.039
H9	1.892	0.012	1.373
H10	1.279	-1.307	-1.295
H11	1.671	-2.129	0.187
H12	-0.790	-2.141	-0.252
H13	-0.401	-1.330	1.241
H14	-0.990	-0.008	-1.414
H15	-0.421	1.292	1.261
H16	-0.827	2.127	-0.215
H17	1.630	2.160	0.204
H18	1.248	1.341	-1.284
H19	-2.943	0.692	-0.310
H20	-2.548	-0.106	1.028

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		1.5277	2.5298	2.9697	2.5236	1.5275	4.3211	1.0849	1.0877	2.1466	2.1576	3.4711	2.8120	3.3317	2.8027	3.4657	2.1588	2.1471	4.9022	4.4872
C2	1.5277		1.5280	2.5341	2.9413	2.5214	3.8041	2.1574	2.1480	1.0876	1.0847	2.1631	2.1498	2.7729	3.3461	3.9279	3.4633	2.8029	4.5582	4.0924
C3	2.5298	1.5280		1.5263	2.5133	2.9484	2.4367	3.4685	2.8140	2.1471	2.1539	1.0833	1.0893	2.1268	2.7876	3.4532	3.9322	3.3573	3.3203	2.6732
C4	2.9697	2.5341	1.5263		1.5318	2.5396	1.4549	3.9514	3.3803	2.8172	3.4687	2.1414	2.1412	1.0875	2.1448	2.1545	3.4761	2.8181	2.0394	2.0371
C5	2.5236	2.9413	2.5133	1.5318		1.5283	2.5082	3.4643	2.8047	3.3566	3.9226	3.4478	2.7897	2.1341	1.0889	1.0863	2.1565	2.1486	2.7213	2.7390
C6	1.5275	2.5214	2.9484	2.5396	1.5283		3.8519	2.1576	2.1471	2.8043	3.4623	3.9294	3.3581	2.7773	2.1514	2.1594	1.0848	1.0877	4.1414	4.1391
N7	4.3211	3.8041	2.4367	1.4549	2.5082	3.8519		5.3493	4.5315	4.1274	4.5854	2.6406	2.6681	2.0495	2.7376	2.7571	4.6537	4.1695	0.9986	0.9995
H8	1.0849	2.1574	3.4685	3.9514	3.4643	2.1576	5.3493		1.7419	2.4544	2.4982	4.2946	3.8011	4.1359	3.7936	4.2906	2.4989	2.4569	5.8976	5.5636
H9	1.0877	2.1480	2.8140	3.3803	2.8047	2.1471	4.5315	1.7419		3.0392	2.4578	3.8035	2.6596	4.0088	2.6456	3.7928	2.4590	3.0393	5.1640	4.4542
H10	2.1466	1.0876	2.1471	2.8172	3.3566	2.8043	4.1274	2.4544	3.0392		1.7400	2.4620	3.0416	2.6165	4.0224	4.1709	3.7934	2.6483	4.7736	4.6348
H11	2.1576	1.0847	2.1539	3.4687	3.9226	3.4623	4.5854	2.4982	2.4578	1.7400		2.4997	2.4578	3.7606	4.1516	4.9518	4.2890	3.7926	5.4308	4.7538
H12	3.4711	2.1631	1.0833	2.1414	3.4478	3.9294	2.6406	4.2946	3.8035	2.4620	2.4997		1.7428	2.4369	3.7699	4.2689	4.9557	4.1644	3.5586	2.9784
H13	2.8120	2.1498	1.0893	2.1412	2.7897	3.3581	2.6681	3.8011	2.6596	3.0416	2.4578	1.7428		3.0234	2.6222	3.7755	4.1684	4.0280	3.5992	2.4805
H14	3.3317	2.7729	2.1268	1.0875	2.1341	2.7773	2.0495	4.1359	4.0088	2.6165	3.7606	2.4369	3.0234		3.0283	2.4548	3.7658	2.6167	2.3504	2.8985
H15	2.8027	3.3461	2.7876	2.1448	1.0889	2.1514	2.7376	3.7936	2.6456	4.0224	4.1516	3.7699	2.6222	3.0283		1.7439	2.4652	3.0439	3.0313	2.5558
H16	3.4657	3.9279	3.4532	2.1545	1.0863	2.1594	2.7571	4.2906	3.7928	4.1709	4.9518	4.2689	3.7755	2.4548	1.7439		2.4925	2.4632	2.5592	3.0816
H17	2.1588	3.4633	3.9322	3.4761	2.1565	1.0848	4.6537	2.4989	2.4590	3.7934	4.2890	4.9557	4.1684	3.7658	2.4652	2.4925		1.7404	4.8303	4.8236
H18	2.1471	2.8029	3.3573	2.8181	2.1486	1.0877	4.1695	2.4569	3.0393	2.6483	3.7926	4.1644	4.0280	2.6167	3.0439	2.4632	1.7404		4.3518	4.6744
H19	4.9022	4.5582	3.3203	2.0394	2.7213	4.1414	0.9986	5.8976	5.1640	4.7736	5.4308	3.5586	3.5992	2.3504	3.0313	2.5592	4.8303	4.3518		1.6073
H20	4.4872	4.0924	2.6732	2.0371	2.7390	4.1391	0.9995	5.5636	4.4542	4.6348	4.7538	2.9784	2.4805	2.8985	2.5558	3.0816	4.8236	4.6744	1.6073

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.770	C1	C2	H10	109.170
C1	C2	H11	110.214	C1	C6	C5	111.349
C1	C6	H17	110.310	C1	C6	H18	109.219
C2	C1	C6	111.235	C2	C1	H8	110.188
C2	C1	H9	109.276	C2	C3	C4	112.132
C2	C3	H12	110.711	C2	C3	H13	109.300
C3	C2	H10	109.189	C3	C2	H11	109.891
C3	C4	C5	110.540	C3	C4	N7	109.615
C3	C4	H14	107.731	C4	C3	H12	109.112
C4	C3	H13	108.741	C4	C5	C6	112.179
C4	C5	H15	108.676	C4	C5	H16	109.580
C4	N7	H19	111.082	C4	N7	H20	110.830
C5	C4	N7	114.209	C5	C4	H14	107.919
C5	C6	H17	110.078	C5	C6	H18	109.280
C6	C1	H8	110.209	C6	C1	H9	109.218
C6	C5	H15	109.432	C6	C5	H16	110.214
N7	C4	H14	106.543	H8	C1	H9	106.596
H10	C2	H11	106.454	H12	C3	H13	106.676
H15	C5	H16	106.591	H17	C6	H18	106.474
H19	N7	H20	107.103

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.195
2	C	-0.210
3	C	-0.194
4	C	0.027
5	C	-0.195
6	C	-0.212
7	N	-0.386
8	H	0.112
9	H	0.088
10	H	0.091
11	H	0.112
12	H	0.120
13	H	0.081
14	H	0.107
15	H	0.081
16	H	0.100
17	H	0.111
18	H	0.091
19	H	0.136
20	H	0.134

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

	x	y	z	Total
	0.528	1.038	0.433	1.243
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.224	-3.759	-1.485
y	-3.759	-46.691	-0.696
z	-1.485	-0.696	-44.480

Traceless
	x	y	z
x	-2.638	-3.759	-1.485
y	-3.759	-0.339	-0.696
z	-1.485	-0.696	2.977

Polar
3z²-r²	5.955
x²-y²	-1.533
xy	-3.759
xz	-1.485
yz	-0.696

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>	231.588
(<r²>)^1/2	15.218

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: ROHF/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/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)