CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311G*

	hartrees
Energy at 0K	-291.288907
Energy at 298.15K	-291.305296
HF Energy	-291.288907
Nuclear repulsion energy	329.187471

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3537	3418	2.26
2	A	3462	3345	5.51
3	A	3073	2969	50.89
4	A	3058	2955	104.05
5	A	3053	2950	61.83
6	A	3051	2948	62.25
7	A	3039	2936	77.53
8	A	3012	2911	78.69
9	A	3007	2906	9.96
10	A	3005	2903	33.44
11	A	3002	2901	9.82
12	A	2989	2889	14.90
13	A	2987	2886	10.42
14	A	1710	1652	34.56
15	A	1522	1471	2.30
16	A	1508	1458	13.92
17	A	1503	1452	5.30
18	A	1501	1451	1.31
19	A	1495	1444	0.63
20	A	1434	1386	4.02
21	A	1390	1343	1.93
22	A	1386	1340	1.41
23	A	1384	1337	2.47
24	A	1378	1332	1.98
25	A	1374	1327	0.52
26	A	1343	1298	0.70
27	A	1313	1269	1.48
28	A	1296	1252	3.10
29	A	1290	1246	1.20
30	A	1233	1192	3.76
31	A	1205	1165	1.83
32	A	1128	1090	7.06
33	A	1118	1081	6.52
34	A	1094	1057	0.02
35	A	1081	1044	0.50
36	A	1050	1014	9.36
37	A	1036	1001	1.65
38	A	986	953	2.56
39	A	937	905	25.41
40	A	915	884	82.40
41	A	888	858	11.58
42	A	872	842	75.73
43	A	848	820	6.35
44	A	793	767	0.22
45	A	782	756	2.60
46	A	554	535	1.29
47	A	460	445	1.10
48	A	451	436	1.93
49	A	407	393	0.17
50	A	343	331	14.05
51	A	332	320	1.17
52	A	259	250	33.82
53	A	226	219	8.35
54	A	159	154	0.27

Unscaled Zero Point Vibrational Energy (zpe) 41128.3 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 39742.3 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/6-311G*

A	B	C
0.14138	0.07300	0.05297

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.887	0.011	0.285
C2	1.183	-1.258	-0.214
C3	-0.306	-1.269	0.159
C4	-1.036	-0.011	-0.327
C5	-0.320	1.257	0.176
C6	1.169	1.277	-0.202
N7	-2.457	-0.101	0.035
H8	2.932	0.019	-0.042
H9	1.908	0.006	1.383
H10	1.282	-1.320	-1.306
H11	1.676	-2.149	0.187
H12	-0.808	-2.151	-0.249
H13	-0.406	-1.333	1.253
H14	-0.999	-0.008	-1.426
H15	-0.422	1.302	1.270
H16	-0.827	2.146	-0.218
H17	1.652	2.171	0.207
H18	1.264	1.349	-1.293
H19	-2.957	0.709	-0.322
H20	-2.552	-0.071	1.048

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		1.5348	2.5427	2.9870	2.5368	1.5344	4.3526	1.0954	1.0982	2.1607	2.1730	3.4963	2.8290	3.3555	2.8229	3.4894	2.1742	2.1609	4.9316	4.5049
C2	1.5348		1.5351	2.5479	2.9556	2.5348	3.8272	2.1725	2.1622	1.0980	1.0952	2.1823	2.1639	2.7918	3.3663	3.9531	3.4864	2.8230	4.5845	4.1171
C3	2.5427	1.5351		1.5334	2.5261	2.9643	2.4503	3.4910	2.8336	2.1609	2.1694	1.0936	1.1001	2.1409	2.8034	3.4754	3.9586	3.3810	3.3420	2.6961
C4	2.9870	2.5479	1.5334		1.5413	2.5571	1.4688	3.9791	3.4054	2.8359	3.4921	2.1531	2.1540	1.0990	2.1575	2.1709	3.5034	2.8420	2.0512	2.0472
C5	2.5368	2.9556	2.5261	1.5413		1.5362	2.5360	3.4870	2.8259	3.3766	3.9483	3.4689	2.8061	2.1510	1.0996	1.0969	2.1734	2.1626	2.7391	2.7394
C6	1.5344	2.5348	2.9643	2.5571	1.5362		3.8861	2.1722	2.1614	2.8238	3.4853	3.9573	3.3775	2.8017	2.1673	2.1767	1.0953	1.0981	4.1666	4.1499
N7	4.3526	3.8272	2.4503	1.4688	2.5360	3.8861		5.3912	4.5699	4.1544	4.6153	2.6458	2.6840	2.0656	2.7634	2.7884	4.6982	4.2089	1.0165	1.0175
H8	1.0954	2.1725	3.4910	3.9791	3.4870	2.1722	5.3912		1.7550	2.4724	2.5161	4.3291	3.8277	4.1682	3.8238	4.3229	2.5171	2.4736	5.9363	5.5924
H9	1.0982	2.1622	2.8336	3.4054	2.8259	2.1614	4.5699	1.7550		3.0628	2.4760	3.8336	2.6775	4.0428	2.6687	3.8239	2.4769	3.0627	5.2029	4.4736
H10	2.1607	1.0980	2.1609	2.8359	3.3766	2.8238	4.1544	2.4724	3.0628		1.7532	2.4850	3.0652	2.6344	4.0512	4.2003	3.8225	2.6692	4.8010	4.6686
H11	2.1730	1.0952	2.1694	3.4921	3.9483	3.4853	4.6153	2.5161	2.4760	1.7532		2.5224	2.4778	3.7881	4.1819	4.9883	4.3206	3.8214	5.4677	4.7896
H12	3.4963	2.1823	1.0936	2.1531	3.4689	3.9573	2.6458	4.3291	3.8336	2.4850	2.5224		1.7564	2.4527	3.7922	4.2976	4.9938	4.1997	3.5778	3.0083
H13	2.8290	2.1639	1.1001	2.1540	2.8061	3.3775	2.6840	3.8277	2.6775	3.0652	2.4778	1.7564		3.0467	2.6353	3.8008	4.1962	4.0580	3.6265	2.4978
H14	3.3555	2.7918	2.1409	1.0990	2.1510	2.8017	2.0656	4.1682	4.0428	2.6344	3.7881	2.4527	3.0467		3.0522	2.4756	3.8000	2.6425	2.3589	2.9209
H15	2.8229	3.3663	2.8034	2.1575	1.0996	2.1673	2.7634	3.8238	2.6687	4.0512	4.1819	3.7922	2.6353	3.0522		1.7581	2.4869	3.0685	3.0516	2.5440
H16	3.4894	3.9531	3.4754	2.1709	1.0969	2.1767	2.7884	4.3229	3.8239	4.2003	4.9883	4.2976	3.8008	2.4756	1.7581		2.5143	2.4824	2.5725	3.0815
H17	2.1742	3.4864	3.9586	3.5034	2.1734	1.0953	4.6982	2.5171	2.4769	3.8225	4.3206	4.9938	4.1962	3.8000	2.4869	2.5143		1.7537	4.8639	4.8377
H18	2.1609	2.8230	3.3810	2.8420	2.1626	1.0981	4.2089	2.4736	3.0627	2.6692	3.8214	4.1997	4.0580	2.6425	3.0685	2.4824	1.7537		4.3788	4.6967
H19	4.9316	4.5845	3.3420	2.0512	2.7391	4.1666	1.0165	5.9363	5.2029	4.8010	5.4677	3.5778	3.6265	2.3589	3.0516	2.5725	4.8639	4.3788		1.6266
H20	4.5049	4.1171	2.6961	2.0472	2.7394	4.1499	1.0175	5.5924	4.4736	4.6686	4.7896	3.0083	2.4978	2.9209	2.5440	3.0815	4.8377	4.6967	1.6266

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.845	C1	C2	H10	109.183
C1	C2	H11	110.313	C1	C6	C5	111.410
C1	C6	H17	110.423	C1	C6	H18	109.217
C2	C1	C6	111.355	C2	C1	H8	110.265
C2	C1	H9	109.292	C2	C3	C4	112.264
C2	C3	H12	111.121	C2	C3	H13	109.290
C3	C2	H10	109.177	C3	C2	H11	110.007
C3	C4	C5	110.487	C3	C4	N7	109.393
C3	C4	H14	107.693	C4	C3	H12	108.941
C4	C3	H13	108.641	C4	C5	C6	112.381
C4	C5	H15	108.405	C4	C5	H16	109.594
C4	N7	H19	109.909	C4	N7	H20	109.518
C5	C4	N7	114.793	C5	C4	H14	107.937
C5	C6	H17	110.240	C5	C6	H18	109.233
C6	C1	H8	110.262	C6	C1	H9	109.250
C6	C5	H15	109.510	C6	C5	H16	110.408
N7	C4	H14	106.218	H8	C1	H9	106.279
H10	C2	H11	106.144	H12	C3	H13	106.385
H15	C5	H16	106.341	H17	C6	H18	106.169
H19	N7	H20	106.202

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.395
2	C	-0.403
3	C	-0.383
4	C	-0.072
5	C	-0.390
6	C	-0.401
7	N	-0.724
8	H	0.205
9	H	0.194
10	H	0.196
11	H	0.206
12	H	0.217
13	H	0.181
14	H	0.193
15	H	0.179
16	H	0.191
17	H	0.205
18	H	0.195
19	H	0.305
20	H	0.300

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

	x	y	z	Total
	0.498	1.126	0.447	1.309
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.393	-4.076	-1.539
y	-4.076	-47.063	-0.678
z	-1.539	-0.678	-44.874

Traceless
	x	y	z
x	-2.425	-4.076	-1.539
y	-4.076	-0.429	-0.678
z	-1.539	-0.678	2.854

Polar
3z²-r²	5.709
x²-y²	-1.330
xy	-4.076
xz	-1.539
yz	-0.678

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

	x	y	z
x	11.901	-0.172	-0.113
y	-0.172	10.946	-0.090
z	-0.113	-0.090	9.853

<r²> (average value of r²) Å²

<r²>	234.499
(<r²>)^1/2	15.313

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: B3LYP/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)