CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-291.336088
Energy at 298.15K	-291.352469
HF Energy	-291.336088
Nuclear repulsion energy	329.925499

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 B3LYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3545	3427	0.14
2	A	3467	3352	1.53
3	A	3066	2963	43.27
4	A	3054	2952	80.48
5	A	3050	2948	54.44
6	A	3048	2946	54.31
7	A	3037	2935	65.21
8	A	3010	2909	67.26
9	A	3004	2904	7.54
10	A	3001	2900	40.00
11	A	2997	2897	11.88
12	A	2986	2887	12.84
13	A	2981	2882	3.14
14	A	1654	1599	26.85
15	A	1509	1459	1.85
16	A	1496	1446	10.93
17	A	1492	1442	4.22
18	A	1490	1441	1.22
19	A	1484	1434	0.61
20	A	1421	1373	4.18
21	A	1382	1336	1.75
22	A	1378	1332	3.43
23	A	1377	1331	0.05
24	A	1368	1322	1.24
25	A	1367	1322	0.97
26	A	1339	1295	0.56
27	A	1304	1260	1.15
28	A	1288	1245	2.48
29	A	1281	1238	1.05
30	A	1227	1186	3.27
31	A	1198	1158	1.49
32	A	1123	1085	9.25
33	A	1110	1073	4.86
34	A	1091	1055	0.01
35	A	1074	1038	0.44
36	A	1044	1009	7.25
37	A	1034	1000	1.07
38	A	984	951	1.88
39	A	932	901	8.70
40	A	907	877	50.51
41	A	884	854	6.84
42	A	857	828	90.05
43	A	846	818	22.01
44	A	792	766	0.30
45	A	781	755	4.22
46	A	552	534	1.19
47	A	460	444	0.86
48	A	451	436	1.73
49	A	407	394	0.20
50	A	342	330	10.24
51	A	331	320	0.87
52	A	246	238	18.44
53	A	219	212	16.48
54	A	159	154	0.24

Unscaled Zero Point Vibrational Energy (zpe) 40963.9 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 39595.7 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 B3LYP/cc-pVTZ

A	B	C
0.14210	0.07329	0.05320

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.884	0.013	0.284
C2	1.182	-1.254	-0.213
C3	-0.304	-1.266	0.158
C4	-1.033	-0.012	-0.328
C5	-0.320	1.253	0.178
C6	1.165	1.275	-0.201
N7	-2.453	-0.100	0.032
H8	2.926	0.021	-0.043
H9	1.903	0.008	1.380
H10	1.280	-1.314	-1.303
H11	1.674	-2.143	0.188
H12	-0.801	-2.148	-0.249
H13	-0.405	-1.327	1.249
H14	-0.993	-0.006	-1.423
H15	-0.420	1.293	1.269
H16	-0.826	2.140	-0.214
H17	1.645	2.167	0.207
H18	1.258	1.345	-1.290
H19	-2.953	0.715	-0.306
H20	-2.553	-0.097	1.042

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		1.5316	2.5377	2.9806	2.5311	1.5313	4.3450	1.0923	1.0952	2.1549	2.1676	3.4874	2.8215	3.3456	2.8131	3.4810	2.1689	2.1554	4.9232	4.5026
C2	1.5316		1.5321	2.5424	2.9487	2.5290	3.8214	2.1671	2.1565	1.0951	1.0921	2.1754	2.1591	2.7844	3.3540	3.9436	3.4780	2.8144	4.5810	4.1071
C3	2.5377	1.5321		1.5303	2.5194	2.9572	2.4479	3.4830	2.8260	2.1554	2.1639	1.0910	1.0971	2.1365	2.7920	3.4660	3.9485	3.3702	3.3403	2.6845
C4	2.9806	2.5424	1.5303		1.5373	2.5501	1.4669	3.9692	3.3962	2.8276	3.4837	2.1504	2.1474	1.0961	2.1511	2.1644	3.4936	2.8312	2.0530	2.0483
C5	2.5311	2.9487	2.5194	1.5373		1.5329	2.5292	3.4787	2.8169	3.3674	3.9378	3.4613	2.7946	2.1449	1.0965	1.0937	2.1675	2.1572	2.7307	2.7490
C6	1.5313	2.5290	2.9572	2.5501	1.5329		3.8767	2.1671	2.1557	2.8155	3.4768	3.9475	3.3666	2.7913	2.1617	2.1712	1.0923	1.0952	4.1575	4.1538
N7	4.3450	3.8214	2.4479	1.4669	2.5292	3.8767		5.3801	4.5599	4.1457	4.6072	2.6464	2.6796	2.0633	2.7565	2.7783	4.6858	4.1955	1.0140	1.0150
H8	1.0923	2.1671	3.4830	3.9692	3.4787	2.1671	5.3801		1.7524	2.4653	2.5104	4.3170	3.8181	4.1549	3.8119	4.3122	2.5115	2.4676	5.9256	5.5868
H9	1.0952	2.1565	2.8260	3.3962	2.8169	2.1557	4.5599	1.7524		3.0544	2.4692	3.8226	2.6687	4.0300	2.6563	3.8119	2.4704	3.0545	5.1885	4.4699
H10	2.1549	1.0951	2.1554	2.8276	3.3674	2.8155	4.1457	2.4653	3.0544		1.7507	2.4768	3.0575	2.6251	4.0367	4.1890	3.8117	2.6590	4.7986	4.6553
H11	2.1676	1.0921	2.1639	3.4837	3.9378	3.4768	4.6072	2.5104	2.4692	1.7507		2.5134	2.4722	3.7784	4.1656	4.9751	4.3098	3.8108	5.4608	4.7732
H12	3.4874	2.1754	1.0910	2.1504	3.4613	3.9475	2.6464	4.3170	3.8226	2.4768	2.5134		1.7542	2.4502	3.7801	4.2881	4.9811	4.1862	3.5820	2.9909
H13	2.8215	2.1591	1.0971	2.1474	2.7946	3.3666	2.6796	3.8181	2.6687	3.0575	2.4722	1.7542		3.0385	2.6194	3.7862	4.1826	4.0435	3.6169	2.4843
H14	3.3456	2.7844	2.1365	1.0961	2.1449	2.7913	2.0633	4.1549	4.0300	2.6251	3.7784	2.4502	3.0385		3.0435	2.4686	3.7866	2.6287	2.3685	2.9191
H15	2.8131	3.3540	2.7920	2.1511	1.0965	2.1617	2.7565	3.8119	2.6563	4.0367	4.1656	3.7801	2.6194	3.0435		1.7556	2.4812	3.0605	3.0386	2.5563
H16	3.4810	3.9436	3.4660	2.1644	1.0937	2.1712	2.7783	4.3122	3.8119	4.1890	4.9751	4.2881	3.7862	2.4686	1.7556		2.5070	2.4766	2.5619	3.0927
H17	2.1689	3.4780	3.9485	3.4936	2.1675	1.0923	4.6858	2.5115	2.4704	3.8117	4.3098	4.9811	4.1826	3.7866	2.4812	2.5070		1.7511	4.8493	4.8425
H18	2.1554	2.8144	3.3702	2.8312	2.1572	1.0952	4.1955	2.4676	3.0545	2.6590	3.8108	4.1862	4.0435	2.6287	3.0605	2.4766	1.7511		4.3704	4.6953
H19	4.9232	4.5810	3.3403	2.0530	2.7307	4.1575	1.0140	5.9256	5.1885	4.7986	5.4608	3.5820	3.6169	2.3685	3.0386	2.5619	4.8493	4.3704		1.6239
H20	4.5026	4.1071	2.6845	2.0483	2.7490	4.1538	1.0150	5.5868	4.4699	4.6553	4.7732	2.9909	2.4843	2.9191	2.5563	3.0927	4.8425	4.6953	1.6239

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.850	C1	C2	H10	109.119
C1	C2	H11	110.293	C1	C6	C5	111.388
C1	C6	H17	110.403	C1	C6	H18	109.172
C2	C1	C6	111.317	C2	C1	H8	110.240
C2	C1	H9	109.237	C2	C3	C4	112.235
C2	C3	H12	110.939	C2	C3	H13	109.293
C3	C2	H10	109.120	C3	C2	H11	109.959
C3	C4	C5	110.433	C3	C4	N7	109.497
C3	C4	H14	107.721	C4	C3	H12	109.091
C4	C3	H13	108.507	C4	C5	C6	112.322
C4	C5	H15	108.354	C4	C5	H16	109.549
C4	N7	H19	110.359	C4	N7	H20	109.897
C5	C4	N7	114.660	C5	C4	H14	107.899
C5	C6	H17	110.184	C5	C6	H18	109.199
C6	C1	H8	110.258	C6	C1	H9	109.189
C6	C5	H15	109.479	C6	C5	H16	110.387
N7	C4	H14	106.322	H8	C1	H9	106.469
H10	C2	H11	106.336	H12	C3	H13	106.589
H15	C5	H16	106.563	H17	C6	H18	106.354
H19	N7	H20	106.331

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.161
2	C	-0.176
3	C	-0.154
4	C	0.028
5	C	-0.161
6	C	-0.178
7	N	-0.326
8	H	0.090
9	H	0.075
10	H	0.077
11	H	0.091
12	H	0.095
13	H	0.066
14	H	0.085
15	H	0.065
16	H	0.078
17	H	0.090
18	H	0.076
19	H	0.121
20	H	0.118

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

	x	y	z	Total
	0.520	0.988	0.412	1.191
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.279	-3.638	-1.438
y	-3.638	-46.849	-0.678
z	-1.438	-0.678	-44.839

Traceless
	x	y	z
x	-2.435	-3.638	-1.438
y	-3.638	-0.290	-0.678
z	-1.438	-0.678	2.725

Polar
3z²-r²	5.450
x²-y²	-1.430
xy	-3.638
xz	-1.438
yz	-0.678

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

	x	y	z
x	12.655	-0.144	-0.119
y	-0.144	11.609	-0.050
z	-0.119	-0.050	10.256

<r²> (average value of r²) Å²

<r²>	233.522
(<r²>)^1/2	15.281

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: B3LYP/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: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)