CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G(2df,p)

	hartrees
Energy at 0K	-291.250812
Energy at 298.15K	-291.267165
HF Energy	-291.250812
Nuclear repulsion energy	329.278007

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3541	3417	0.47
2	A	3464	3343	1.54
3	A	3076	2968	43.75
4	A	3066	2958	71.18
5	A	3060	2953	47.07
6	A	3059	2952	50.80
7	A	3045	2939	61.10
8	A	3016	2910	56.33
9	A	3011	2906	9.92
10	A	3008	2903	18.71
11	A	3003	2898	39.80
12	A	2993	2888	13.96
13	A	2987	2882	2.37
14	A	1658	1600	22.44
15	A	1507	1454	1.16
16	A	1491	1439	8.25
17	A	1487	1435	1.95
18	A	1486	1434	0.37
19	A	1480	1428	0.03
20	A	1422	1372	3.38
21	A	1382	1334	3.67
22	A	1379	1331	3.01
23	A	1377	1329	1.65
24	A	1369	1321	1.75
25	A	1365	1317	2.93
26	A	1333	1287	1.09
27	A	1301	1256	1.51
28	A	1285	1240	3.05
29	A	1278	1233	1.15
30	A	1226	1183	4.89
31	A	1198	1156	2.50
32	A	1130	1091	7.89
33	A	1112	1073	5.21
34	A	1091	1053	0.14
35	A	1070	1033	0.19
36	A	1045	1008	6.98
37	A	1035	998	0.78
38	A	986	952	1.79
39	A	934	901	35.79
40	A	913	881	58.56
41	A	886	855	21.87
42	A	871	841	46.35
43	A	849	820	4.49
44	A	791	763	0.06
45	A	784	756	2.73
46	A	549	530	1.24
47	A	458	442	0.79
48	A	448	433	1.63
49	A	405	390	0.14
50	A	341	329	10.94
51	A	329	318	0.97
52	A	253	244	25.47
53	A	223	215	9.98
54	A	158	152	0.23

Unscaled Zero Point Vibrational Energy (zpe) 41005.3 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 39570.1 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 B3LYP/6-31G(2df,p)

A	B	C
0.14141	0.07310	0.05306

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.886	0.013	0.286
C2	1.183	-1.256	-0.216
C3	-0.305	-1.269	0.162
C4	-1.035	-0.013	-0.329
C5	-0.322	1.255	0.180
C6	1.166	1.277	-0.204
N7	-2.456	-0.103	0.028
H8	2.933	0.022	-0.038
H9	1.900	0.008	1.385
H10	1.277	-1.311	-1.310
H11	1.680	-2.149	0.181
H12	-0.805	-2.156	-0.239
H13	-0.400	-1.325	1.258
H14	-0.991	-0.007	-1.428
H15	-0.419	1.292	1.276
H16	-0.832	2.146	-0.208
H17	1.648	2.174	0.200
H18	1.255	1.343	-1.297
H19	-2.942	0.731	-0.296
H20	-2.546	-0.094	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		1.5354	2.5412	2.9849	2.5353	1.5351	4.3513	1.0959	1.0991	2.1612	2.1746	3.4960	2.8212	3.3485	2.8155	3.4897	2.1760	2.1616	4.9153	4.4975
C2	1.5354		1.5356	2.5458	2.9547	2.5337	3.8262	2.1739	2.1627	1.0990	1.0958	2.1827	2.1646	2.7850	3.3599	3.9544	3.4871	2.8160	4.5797	4.1047
C3	2.5412	1.5356		1.5340	2.5243	2.9631	2.4513	3.4910	2.8263	2.1615	2.1708	1.0947	1.1009	2.1431	2.7952	3.4754	3.9591	3.3743	3.3413	2.6799
C4	2.9849	2.5458	1.5340		1.5409	2.5539	1.4682	3.9785	3.3988	2.8277	3.4919	2.1575	2.1541	1.1004	2.1578	2.1716	3.5020	2.8321	2.0470	2.0422
C5	2.5353	2.9547	2.5243	1.5409		1.5365	2.5341	3.4872	2.8185	3.3709	3.9490	3.4705	2.7966	2.1509	1.1005	1.0975	2.1746	2.1628	2.7139	2.7404
C6	1.5351	2.5337	2.9631	2.5539	1.5365		3.8828	2.1739	2.1620	2.8170	3.4860	3.9589	3.3700	2.7925	2.1679	2.1781	1.0959	1.0990	4.1448	4.1486
N7	4.3513	3.8262	2.4513	1.4682	2.5341	3.8828		5.3909	4.5642	4.1463	4.6172	2.6486	2.6894	2.0684	2.7663	2.7841	4.6973	4.1978	1.0172	1.0182
H8	1.0959	2.1739	3.4910	3.9785	3.4872	2.1739	5.3909		1.7583	2.4768	2.5162	4.3307	3.8210	4.1624	3.8174	4.3256	2.5177	2.4787	5.9228	5.5858
H9	1.0991	2.1627	2.8263	3.3988	2.8185	2.1620	4.5642	1.7583		3.0645	2.4805	3.8263	2.6616	4.0337	2.6530	3.8172	2.4820	3.0645	5.1761	4.4609
H10	2.1612	1.0990	2.1615	2.8277	3.3709	2.8170	4.1463	2.4768	3.0645		1.7568	2.4894	3.0671	2.6189	4.0422	4.1969	3.8166	2.6541	4.7959	4.6515
H11	2.1746	1.0958	2.1708	3.4919	3.9490	3.4860	4.6172	2.5162	2.4805	1.7568		2.5200	2.4830	3.7825	4.1767	4.9906	4.3237	3.8156	5.4662	4.7778
H12	3.4960	2.1827	1.0947	2.1575	3.4705	3.9589	2.6486	4.3307	3.8263	2.4894	2.5200		1.7596	2.4629	3.7861	4.3023	4.9966	4.1960	3.5920	2.9881
H13	2.8212	2.1646	1.1009	2.1541	2.7966	3.3700	2.6894	3.8210	2.6616	3.0671	2.4830	1.7596		3.0492	2.6168	3.7920	4.1903	4.0476	3.6189	2.4835
H14	3.3485	2.7850	2.1431	1.1004	2.1509	2.7925	2.0684	4.1624	4.0337	2.6189	3.7825	2.4629	3.0492		3.0538	2.4798	3.7914	2.6237	2.3738	2.9208
H15	2.8155	3.3599	2.7952	2.1578	1.1005	2.1679	2.7663	3.8174	2.6530	4.0422	4.1767	3.7861	2.6168	3.0538		1.7610	2.4920	3.0700	3.0248	2.5496
H16	3.4897	3.9544	3.4754	2.1716	1.0975	2.1781	2.7841	4.3256	3.8172	4.1969	4.9906	4.3023	3.7920	2.4798	1.7610		2.5137	2.4872	2.5424	3.0854
H17	2.1760	3.4871	3.9591	3.5020	2.1746	1.0959	4.6973	2.5177	2.4820	3.8166	4.3237	4.9966	4.1903	3.7914	2.4920	2.5137		1.7571	4.8376	4.8426
H18	2.1616	2.8160	3.3743	2.8321	2.1628	1.0990	4.1978	2.4787	3.0645	2.6541	3.8156	4.1960	4.0476	2.6237	3.0700	2.4872	1.7571		4.3583	4.6892
H19	4.9153	4.5797	3.3413	2.0470	2.7139	4.1448	1.0172	5.9228	5.1761	4.7959	5.4662	3.5920	3.6189	2.3738	3.0248	2.5424	4.8376	4.3583		1.6203
H20	4.4975	4.1047	2.6799	2.0422	2.7404	4.1486	1.0182	5.5858	4.4609	4.6515	4.7778	2.9881	2.4835	2.9208	2.5496	3.0854	4.8426	4.6892	1.6203

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.685	C1	C2	H10	109.125
C1	C2	H11	110.357	C1	C6	C5	111.258
C1	C6	H17	110.480	C1	C6	H18	109.168
C2	C1	C6	111.217	C2	C1	H8	110.295
C2	C1	H9	109.235	C2	C3	C4	112.066
C2	C3	H12	111.059	C2	C3	H13	109.261
C3	C2	H10	109.134	C3	C2	H11	110.041
C3	C4	C5	110.358	C3	C4	N7	109.452
C3	C4	H14	107.744	C4	C3	H12	109.182
C4	C3	H13	108.559	C4	C5	C6	112.177
C4	C5	H15	108.403	C4	C5	H16	109.648
C4	N7	H19	109.553	C4	N7	H20	109.096
C5	C4	N7	114.713	C5	C4	H14	107.881
C5	C6	H17	110.272	C5	C6	H18	109.171
C6	C1	H8	110.314	C6	C1	H9	109.196
C6	C5	H15	109.484	C6	C5	H16	110.457
N7	C4	H14	106.390	H8	C1	H9	106.456
H10	C2	H11	106.343	H12	C3	H13	106.532
H15	C5	H16	106.489	H17	C6	H18	106.357
H19	N7	H20	105.513

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.177
2	C	-0.196
3	C	-0.167
4	C	0.055
5	C	-0.191
6	C	-0.192
7	N	-0.521
8	H	0.088
9	H	0.090
10	H	0.092
11	H	0.089
12	H	0.100
13	H	0.081
14	H	0.073
15	H	0.081
16	H	0.079
17	H	0.088
18	H	0.092
19	H	0.218
20	H	0.216

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

	x	y	z	Total
	0.494	0.986	0.461	1.195
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.405	-3.606	-1.549
y	-3.606	-45.833	-0.603
z	-1.549	-0.603	-43.999

Traceless
	x	y	z
x	-2.489	-3.606	-1.549
y	-3.606	-0.131	-0.603
z	-1.549	-0.603	2.620

Polar
3z²-r²	5.240
x²-y²	-1.572
xy	-3.606
xz	-1.549
yz	-0.603

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

	x	y	z
x	11.517	-0.190	-0.111
y	-0.190	10.449	-0.106
z	-0.111	-0.106	9.359

<r²> (average value of r²) Å²

<r²>	233.541
(<r²>)^1/2	15.282

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: B3LYP/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)