CCCBDB calculation results Page

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

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-289.337376
Energy at 298.15K	-289.354195
HF Energy	-289.337376
Nuclear repulsion energy	331.449481

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/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3791	3429	1.34
2	A	3713	3359	0.76
3	A	3203	2898	65.11
4	A	3188	2884	125.95
5	A	3183	2879	85.77
6	A	3180	2877	71.55
7	A	3170	2868	79.61
8	A	3142	2843	91.76
9	A	3137	2838	10.59
10	A	3135	2836	11.53
11	A	3133	2834	6.30
12	A	3124	2826	16.30
13	A	3120	2822	10.41
14	A	1789	1619	35.60
15	A	1632	1476	1.47
16	A	1616	1461	7.70
17	A	1613	1459	4.51
18	A	1610	1456	1.19
19	A	1603	1450	0.16
20	A	1552	1404	7.21
21	A	1512	1368	3.95
22	A	1510	1366	0.90
23	A	1503	1360	1.33
24	A	1491	1349	0.51
25	A	1482	1340	1.63
26	A	1452	1313	0.82
27	A	1405	1271	0.77
28	A	1389	1256	2.36
29	A	1387	1255	0.86
30	A	1326	1199	4.01
31	A	1297	1173	1.56
32	A	1217	1101	19.41
33	A	1201	1086	5.81
34	A	1162	1051	0.05
35	A	1150	1040	1.76
36	A	1120	1013	7.80
37	A	1104	998	0.91
38	A	1059	958	3.03
39	A	1001	906	4.28
40	A	971	879	51.29
41	A	948	858	1.70
42	A	914	827	94.99
43	A	900	814	14.23
44	A	853	772	1.04
45	A	834	754	4.50
46	A	590	533	0.98
47	A	490	443	0.99
48	A	482	436	1.72
49	A	436	394	0.24
50	A	367	332	10.63
51	A	353	320	0.73
52	A	263	238	27.47
53	A	237	214	11.86
54	A	169	153	0.32

Unscaled Zero Point Vibrational Energy (zpe) 43601.8 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 39442.2 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/daug-cc-pVTZ

A	B	C
0.14305	0.07401	0.05367

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.876	0.016	0.285
C2	1.181	-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	0.028	-0.040
H9	1.892	0.012	1.373
H10	1.279	-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	-2.948	0.688	-0.312
H20	-2.553	-0.114	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	2.9697	2.5237	1.5274	4.3210	1.0848	1.0876	2.1464	2.1576	3.4708	2.8129	3.3322	2.8023	3.4656	2.1587	2.1470	4.9069	4.4931
C2	1.5276		1.5281	2.5340	2.9413	2.5210	3.8043	2.1572	2.1480	1.0875	1.0846	2.1624	2.1499	2.7736	3.3457	3.9277	3.4629	2.8024	4.5612	4.0951
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	2.7879	3.4533	3.9322	3.3570	3.3224	2.6744
C4	2.9697	2.5340	1.5264		1.5320	2.5393	1.4547	3.9512	3.3804	2.8172	3.4683	2.1418	2.1413	1.0873	2.1451	2.1545	3.4756	2.8176	2.0428	2.0411
C5	2.5237	2.9413	2.5136	1.5320		1.5283	2.5075	3.4643	2.8047	3.3568	3.9224	3.4482	2.7904	2.1340	1.0887	1.0862	2.1560	2.1485	2.7273	2.7472
C6	1.5274	2.5210	2.9484	2.5393	1.5283		3.8512	2.1574	2.1470	2.8040	3.4620	3.9289	3.3588	2.7771	2.1512	2.1592	1.0847	1.0876	4.1467	4.1465
N7	4.3210	3.8043	2.4372	1.4547	2.5075	3.8512		5.3491	4.5316	4.1277	4.5854	2.6425	2.6685	2.0488	2.7374	2.7561	4.6526	4.1684	0.9982	0.9991
H8	1.0848	2.1572	3.4687	3.9512	3.4643	2.1574	5.3491		1.7419	2.4540	2.4983	4.2938	3.8018	4.1362	3.7932	4.2904	2.4990	2.4568	5.9021	5.5694
H9	1.0876	2.1480	2.8146	3.3804	2.8047	2.1470	4.5316	1.7419		3.0391	2.4577	3.8038	2.6609	4.0091	2.6451	3.7926	2.4589	3.0391	5.1691	4.4607
H10	2.1464	1.0875	2.1470	2.8172	3.3568	2.8040	4.1277	2.4540	3.0391		1.7399	2.4607	3.0414	2.6174	4.0222	4.1709	3.7931	2.6479	4.7761	4.6370
H11	2.1576	1.0846	2.1535	3.4683	3.9224	3.4620	4.5854	2.4983	2.4577	1.7399		2.4986	2.4572	3.7611	4.1509	4.9515	4.2889	3.7923	5.4330	4.7550
H12	3.4708	2.1624	1.0832	2.1418	3.4482	3.9289	2.6425	4.2938	3.8038	2.4607	2.4986		1.7428	2.4372	3.7706	4.2692	4.9552	4.1633	3.5596	2.9773
H13	2.8129	2.1499	1.0892	2.1413	2.7904	3.3588	2.6685	3.8018	2.6609	3.0414	2.4572	1.7428		3.0235	2.6231	3.7760	4.1692	4.0282	3.6017	2.4819
H14	3.3322	2.7736	2.1272	1.0873	2.1340	2.7771	2.0488	4.1362	4.0091	2.6174	3.7611	2.4372	3.0235		3.0282	2.4544	3.7652	2.6161	2.3516	2.9004
H15	2.8023	3.3457	2.7879	2.1451	1.0887	2.1512	2.7374	3.7932	2.6451	4.0222	4.1509	3.7706	2.6231	3.0282		1.7439	2.4646	3.0436	3.0379	2.5656
H16	3.4656	3.9277	3.4533	2.1545	1.0862	2.1592	2.7561	4.2904	3.7926	4.1709	4.9515	4.2692	3.7760	2.4544	1.7439		2.4918	2.4630	2.5655	3.0900
H17	2.1587	3.4629	3.9322	3.4756	2.1560	1.0847	4.6526	2.4990	2.4589	3.7931	4.2889	4.9552	4.1692	3.7652	2.4646	2.4918		1.7404	4.8358	4.8318
H18	2.1470	2.8024	3.3570	2.8176	2.1485	1.0876	4.1684	2.4568	3.0391	2.6479	3.7923	4.1633	4.0282	2.6161	3.0436	2.4630	1.7404		4.3561	4.6805
H19	4.9069	4.5612	3.3224	2.0428	2.7273	4.1467	0.9982	5.9021	5.1691	4.7761	5.4330	3.5596	3.6017	2.3516	3.0379	2.5655	4.8358	4.3561		1.6099
H20	4.4931	4.0951	2.6744	2.0411	2.7472	4.1465	0.9991	5.5694	4.4607	4.6370	4.7550	2.9773	2.4819	2.9004	2.5656	3.0900	4.8318	4.6805	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	111.794	C1	C2	H10	109.172
C1	C2	H11	110.222	C1	C6	C5	111.358
C1	C6	H17	110.317	C1	C6	H18	109.226
C2	C1	C6	111.219	C2	C1	H8	110.182
C2	C1	H9	109.285	C2	C3	C4	112.121
C2	C3	H12	110.655	C2	C3	H13	109.308
C3	C2	H10	109.179	C3	C2	H11	109.861
C3	C4	C5	110.551	C3	C4	N7	109.655
C3	C4	H14	107.770	C4	C3	H12	109.141
C4	C3	H13	108.757	C4	C5	C6	112.150
C4	C5	H15	108.696	C4	C5	H16	109.579
C4	N7	H19	111.419	C4	N7	H20	111.204
C5	C4	N7	114.160	C5	C4	H14	107.914
C5	C6	H17	110.042	C5	C6	H18	109.282
C6	C1	H8	110.205	C6	C1	H9	109.223
C6	C5	H15	109.424	C6	C5	H16	110.210
N7	C4	H14	106.509	H8	C1	H9	106.608
H10	C2	H11	106.462	H12	C3	H13	106.695
H15	C5	H16	106.616	H17	C6	H18	106.486
H19	N7	H20	107.427

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.806
2	C	-0.572
3	C	-0.576
4	C	0.731
5	C	-0.723
6	C	-0.661
7	N	-0.795
8	H	0.279
9	H	0.457
10	H	0.343
11	H	0.252
12	H	0.344
13	H	0.259
14	H	0.374
15	H	0.308
16	H	0.371
17	H	0.328
18	H	0.269
19	H	-0.068
20	H	-0.115

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

	x	y	z	Total
	0.622	1.053	0.432	1.297
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.595	-3.835	-1.495
y	-3.835	-46.773	-0.748
z	-1.495	-0.748	-44.502

Traceless
	x	y	z
x	-2.958	-3.835	-1.495
y	-3.835	-0.225	-0.748
z	-1.495	-0.748	3.182

Polar
3z²-r²	6.365
x²-y²	-1.822
xy	-3.835
xz	-1.495
yz	-0.748

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

	x	y	z
x	12.134	-0.032	-0.087
y	-0.032	11.182	-0.004
z	-0.087	-0.004	9.860

<r²> (average value of r²) Å²

<r²>	231.734
(<r²>)^1/2	15.223

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: HF/daug-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: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)