CCCBDB calculation results Page

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

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-291.249802
Energy at 298.15K	-291.266248
HF Energy	-291.249802
Nuclear repulsion energy	331.141343

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 wB97X-D/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3601	3445	0.53
2	A	3519	3366	1.29
3	A	3106	2972	37.49
4	A	3097	2963	57.69
5	A	3093	2959	46.71
6	A	3088	2954	58.93
7	A	3078	2945	57.68
8	A	3039	2907	71.02
9	A	3035	2904	14.11
10	A	3033	2901	42.47
11	A	3030	2898	13.97
12	A	3017	2886	12.18
13	A	3013	2882	9.54
14	A	1660	1588	33.06
15	A	1511	1445	1.47
16	A	1499	1434	12.63
17	A	1495	1430	6.05
18	A	1487	1422	2.63
19	A	1483	1419	1.20
20	A	1430	1368	5.72
21	A	1398	1338	1.59
22	A	1389	1328	2.79
23	A	1384	1324	0.61
24	A	1379	1319	0.77
25	A	1371	1311	0.71
26	A	1348	1290	0.52
27	A	1312	1255	0.68
28	A	1299	1243	0.65
29	A	1293	1237	2.53
30	A	1237	1183	2.71
31	A	1207	1155	1.06
32	A	1147	1097	14.23
33	A	1130	1081	3.72
34	A	1106	1058	0.39
35	A	1087	1040	0.49
36	A	1059	1013	5.41
37	A	1052	1006	0.20
38	A	998	954	1.70
39	A	942	901	8.39
40	A	913	873	25.76
41	A	895	856	5.63
42	A	859	822	3.03
43	A	852	815	114.71
44	A	799	764	0.67
45	A	792	757	5.99
46	A	556	532	1.12
47	A	465	445	1.07
48	A	455	436	1.84
49	A	412	394	0.15
50	A	348	333	10.77
51	A	335	320	0.93
52	A	246	236	15.69
53	A	223	213	21.09
54	A	154	148	0.34

Unscaled Zero Point Vibrational Energy (zpe) 41377.2 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 39581.5 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 wB97X-D/aug-cc-pVTZ

A	B	C
0.14305	0.07399	0.05372

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.873	0.019	0.288
C2	1.184	-1.246	-0.215
C3	-0.297	-1.264	0.158
C4	-1.027	-0.016	-0.328
C5	-0.324	1.246	0.178
C6	1.154	1.272	-0.204
N7	-2.443	-0.104	0.031
H8	2.918	0.033	-0.027
H9	1.876	0.015	1.383
H10	1.278	-1.296	-1.304
H11	1.680	-2.133	0.181
H12	-0.791	-2.148	-0.245
H13	-0.393	-1.318	1.249
H14	-0.982	-0.010	-1.423
H15	-0.420	1.279	1.270
H16	-0.835	2.132	-0.209
H17	1.630	2.168	0.196
H18	1.242	1.331	-1.294
H19	-2.941	0.714	-0.300
H20	-2.539	-0.099	1.041

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		1.5263	2.5246	2.9653	2.5196	1.5263	4.3261	1.0914	1.0945	2.1490	2.1636	3.4755	2.8017	3.3290	2.7943	3.4706	2.1650	2.1497	4.8996	4.4777
C2	1.5263		1.5268	2.5321	2.9392	2.5180	3.8105	2.1630	2.1498	1.0944	1.0911	2.1707	2.1531	2.7708	3.3389	3.9348	3.4679	2.7943	4.5674	4.0928
C3	2.5246	1.5268		1.5257	2.5106	2.9441	2.4435	3.4715	2.8026	2.1496	2.1596	1.0901	1.0967	2.1317	2.7778	3.4579	3.9365	3.3485	3.3341	2.6767
C4	2.9653	2.5321	1.5257		1.5306	2.5357	1.4641	3.9566	3.3694	2.8112	3.4741	2.1469	2.1416	1.0955	2.1444	2.1596	3.4792	2.8099	2.0489	2.0420
C5	2.5196	2.9392	2.5106	1.5306		1.5272	2.5165	3.4682	2.7942	3.3504	3.9291	3.4523	2.7800	2.1382	1.0963	1.0930	2.1611	2.1511	2.7122	2.7311
C6	1.5263	2.5180	2.9441	2.5357	1.5272		3.8585	2.1631	2.1492	2.7958	3.4669	3.9345	3.3488	2.7730	2.1561	2.1666	1.0911	1.0945	4.1336	4.1313
N7	4.3261	3.8105	2.4435	1.4641	2.5165	3.8585		5.3634	4.5270	4.1298	4.5983	2.6437	2.6762	2.0639	2.7456	2.7645	4.6669	4.1712	1.0133	1.0145
H8	1.0914	2.1630	3.4715	3.9566	3.4682	2.1631	5.3634		1.7538	2.4663	2.5034	4.3079	3.7973	4.1424	3.7915	4.3037	2.5041	2.4691	5.9047	5.5622
H9	1.0945	2.1498	2.8026	3.3694	2.7942	2.1492	4.5270	1.7538		3.0486	2.4693	3.7998	2.6348	4.0048	2.6227	3.7897	2.4710	3.0489	5.1496	4.4291
H10	2.1490	1.0944	2.1496	2.8112	3.3504	2.7958	4.1298	2.4663	3.0486		1.7518	2.4756	3.0521	2.6032	4.0167	4.1724	3.7911	2.6268	4.7802	4.6373
H11	2.1636	1.0911	2.1596	3.4741	3.9291	3.4669	4.5983	2.5034	2.4693	1.7518		2.5072	2.4708	3.7642	4.1516	4.9665	4.3019	3.7903	5.4492	4.7622
H12	3.4755	2.1707	1.0901	2.1469	3.4523	3.9345	2.6437	4.3079	3.7998	2.4756	2.5072		1.7554	2.4490	3.7652	4.2804	4.9686	4.1638	3.5809	2.9854
H13	2.8017	2.1531	1.0967	2.1416	2.7800	3.3488	2.6762	3.7973	2.6348	3.0521	2.4708	1.7554		3.0333	2.5970	3.7716	4.1663	4.0200	3.6087	2.4766
H14	3.3290	2.7708	2.1317	1.0955	2.1382	2.7730	2.0639	4.1424	4.0048	2.6032	3.7642	2.4490	3.0333		3.0373	2.4656	3.7665	2.6004	2.3712	2.9164
H15	2.7943	3.3389	2.7778	2.1444	1.0963	2.1561	2.7456	3.7915	2.6227	4.0167	4.1516	3.7652	2.5970	3.0373		1.7571	2.4790	3.0553	3.0227	2.5378
H16	3.4706	3.9348	3.4579	2.1596	1.0930	2.1666	2.7645	4.3037	3.7897	4.1724	4.9665	4.2804	3.7716	2.4656	1.7571		2.4980	2.4761	2.5401	3.0732
H17	2.1650	3.4679	3.9365	3.4792	2.1611	1.0911	4.6669	2.5041	2.4710	3.7911	4.3019	4.9686	4.1663	3.7665	2.4790	2.4980		1.7522	4.8219	4.8202
H18	2.1497	2.7943	3.3485	2.8099	2.1511	1.0945	4.1712	2.4691	3.0489	2.6268	3.7903	4.1638	4.0200	2.6004	3.0553	2.4761	1.7522		4.3436	4.6686
H19	4.8996	4.5674	3.3341	2.0489	2.7122	4.1336	1.0133	5.9047	5.1496	4.7802	5.4492	3.5809	3.6087	2.3712	3.0227	2.5401	4.8219	4.3436		1.6195
H20	4.4777	4.0928	2.6767	2.0420	2.7311	4.1313	1.0145	5.5622	4.4291	4.6373	4.7622	2.9854	2.4766	2.9164	2.5378	3.0732	4.8202	4.6686	1.6195

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.561	C1	C2	H10	109.054
C1	C2	H11	110.404	C1	C6	C5	111.210
C1	C6	H17	110.512	C1	C6	H18	109.111
C2	C1	C6	111.154	C2	C1	H8	110.339
C2	C1	H9	109.113	C2	C3	C4	112.096
C2	C3	H12	110.995	C2	C3	H13	109.213
C3	C2	H10	109.075	C3	C2	H11	110.051
C3	C4	C5	110.456	C3	C4	N7	109.609
C3	C4	H14	107.698	C4	C3	H12	109.180
C4	C3	H13	108.396	C4	C5	C6	112.046
C4	C5	H15	108.297	C4	C5	H16	109.673
C4	N7	H19	110.260	C4	N7	H20	109.603
C5	C4	N7	114.329	C5	C4	H14	107.868
C5	C6	H17	110.143	C5	C6	H18	109.159
C6	C1	H8	110.344	C6	C1	H9	109.069
C6	C5	H15	109.442	C6	C5	H16	110.465
N7	C4	H14	106.593	H8	C1	H9	106.703
H10	C2	H11	106.553	H12	C3	H13	106.786
H15	C5	H16	106.751	H17	C6	H18	106.581
H19	N7	H20	106.004

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.518
2	C	-0.502
3	C	-0.635
4	C	0.685
5	C	-0.635
6	C	-0.531
7	N	-0.678
8	H	0.326
9	H	0.184
10	H	0.157
11	H	0.306
12	H	0.277
13	H	0.213
14	H	0.270
15	H	0.242
16	H	0.332
17	H	0.304
18	H	0.163
19	H	0.011
20	H	0.027

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

	x	y	z	Total
	0.682	1.022	0.450	1.308
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.281	-3.770	-1.586
y	-3.770	-46.286	-0.785
z	-1.586	-0.785	-44.397

Traceless
	x	y	z
x	-2.939	-3.770	-1.586
y	-3.770	0.052	-0.785
z	-1.586	-0.785	2.886

Polar
3z²-r²	5.773
x²-y²	-1.994
xy	-3.770
xz	-1.586
yz	-0.785

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

	x	y	z
x	13.032	-0.003	-0.104
y	-0.003	11.988	0.032
z	-0.104	0.032	10.555

<r²> (average value of r²) Å²

<r²>	231.515
(<r²>)^1/2	15.216

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: wB97X-D/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: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)