CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVDZ

	hartrees
Energy at 0K	-291.236990
Energy at 298.15K	-291.253422
HF Energy	-291.236990
Nuclear repulsion energy	328.780739

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3506	3400	1.24
2	A	3431	3328	3.41
3	A	3074	2982	43.33
4	A	3062	2970	74.74
5	A	3058	2966	52.89
6	A	3056	2964	52.80
7	A	3042	2951	65.05
8	A	3010	2920	64.26
9	A	3006	2916	10.53
10	A	3004	2913	15.05
11	A	2998	2909	47.47
12	A	2988	2898	13.94
13	A	2984	2894	2.84
14	A	1643	1593	19.74
15	A	1481	1437	1.51
16	A	1463	1419	8.43
17	A	1460	1417	3.60
18	A	1458	1414	0.91
19	A	1451	1408	0.02
20	A	1414	1372	4.20
21	A	1377	1336	3.52
22	A	1374	1332	0.43
23	A	1369	1328	3.91
24	A	1362	1321	0.98
25	A	1355	1314	4.26
26	A	1322	1282	0.96
27	A	1295	1256	1.16
28	A	1278	1240	3.31
29	A	1273	1235	1.12
30	A	1221	1184	5.99
31	A	1195	1159	1.74
32	A	1132	1098	8.53
33	A	1116	1083	6.39
34	A	1095	1062	0.78
35	A	1070	1038	0.26
36	A	1049	1018	6.44
37	A	1039	1008	0.84
38	A	986	957	1.42
39	A	939	911	50.05
40	A	915	888	51.85
41	A	890	864	25.74
42	A	874	848	30.15
43	A	854	828	2.80
44	A	791	767	0.04
45	A	786	763	2.00
46	A	553	536	1.39
47	A	463	449	0.83
48	A	451	438	1.61
49	A	408	396	0.13
50	A	346	335	13.29
51	A	335	325	1.13
52	A	271	263	27.14
53	A	229	222	4.41
54	A	161	156	0.24

Unscaled Zero Point Vibrational Energy (zpe) 40879.2 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 39652.8 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-pVDZ

A	B	C
0.14108	0.07299	0.05299

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

Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.886	0.014	0.286
C2	1.185	-1.256	-0.215
C3	-0.303	-1.270	0.161
C4	-1.037	-0.014	-0.329
C5	-0.323	1.255	0.177
C6	1.165	1.278	-0.203
N7	-2.457	-0.107	0.031
H8	2.940	0.024	-0.040
H9	1.901	0.009	1.393
H10	1.281	-1.313	-1.316
H11	1.685	-2.154	0.185
H12	-0.808	-2.162	-0.243
H13	-0.401	-1.326	1.263
H14	-0.994	-0.010	-1.435
H15	-0.424	1.296	1.279
H16	-0.835	2.151	-0.218
H17	1.650	2.181	0.206
H18	1.259	1.346	-1.303
H19	-2.945	0.729	-0.303
H20	-2.541	-0.068	1.052

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		1.5352	2.5410	2.9871	2.5362	1.5350	4.3524	1.1033	1.1067	2.1665	2.1798	3.5034	2.8250	3.3556	2.8222	3.4967	2.1812	2.1666	4.9189	4.4937
C2	1.5352		1.5351	2.5483	2.9555	2.5346	3.8273	2.1795	2.1679	1.1065	1.1031	2.1894	2.1696	2.7913	3.3668	3.9613	3.4942	2.8217	4.5832	4.1113
C3	2.5410	1.5351		1.5347	2.5251	2.9632	2.4514	3.4975	2.8306	2.1667	2.1764	1.1018	1.1084	2.1480	2.8012	3.4826	3.9658	3.3803	3.3450	2.6921
C4	2.9871	2.5483	1.5347		1.5413	2.5565	1.4679	3.9877	3.4053	2.8351	3.5008	2.1619	2.1587	1.1077	2.1624	2.1772	3.5109	2.8408	2.0476	2.0422
C5	2.5362	2.9555	2.5251	1.5413		1.5361	2.5360	3.4942	2.8247	3.3759	3.9569	3.4768	2.8015	2.1561	1.1080	1.1048	2.1801	2.1678	2.7168	2.7270
C6	1.5350	2.5346	2.9632	2.5565	1.5361		3.8853	2.1791	2.1673	2.8225	3.4930	3.9662	3.3739	2.8003	2.1730	2.1829	1.1032	1.1066	4.1480	4.1381
N7	4.3524	3.8273	2.4514	1.4679	2.5360	3.8853		5.3993	4.5677	4.1529	4.6234	2.6492	2.6894	2.0737	2.7676	2.7911	4.7052	4.2070	1.0236	1.0250
H8	1.1033	2.1795	3.4975	3.9877	3.4942	2.1791	5.3993		1.7695	2.4834	2.5238	4.3438	3.8318	4.1745	3.8305	4.3370	2.5250	2.4842	5.9328	5.5896
H9	1.1067	2.1679	2.8306	3.4053	2.8247	2.1673	4.5677	1.7695		3.0772	2.4868	3.8378	2.6642	4.0474	2.6598	3.8302	2.4880	3.0771	5.1844	4.4562
H10	2.1665	1.1065	2.1667	2.8351	3.3759	2.8225	4.1529	2.4834	3.0772		1.7678	2.4978	3.0799	2.6250	4.0557	4.2054	3.8286	2.6592	4.8019	4.6658
H11	2.1798	1.1031	2.1764	3.5008	3.9569	3.4930	4.6234	2.5238	2.4868	1.7678		2.5299	2.4903	3.7954	4.1889	5.0051	4.3354	3.8275	5.4763	4.7925
H12	3.5034	2.1894	1.1018	2.1619	3.4768	3.9662	2.6492	4.3438	3.8378	2.4978	2.5299		1.7705	2.4676	3.7974	4.3132	5.0108	4.2075	3.5955	3.0109
H13	2.8250	2.1696	1.1084	2.1587	2.8015	3.3739	2.6894	3.8318	2.6642	3.0799	2.4903	1.7705		3.0608	2.6215	3.8040	4.1983	4.0597	3.6258	2.4916
H14	3.3556	2.7913	2.1480	1.1077	2.1561	2.8003	2.0737	4.1745	4.0474	2.6250	3.7954	2.4676	3.0608		3.0657	2.4853	3.8060	2.6327	2.3736	2.9296
H15	2.8222	3.3668	2.8012	2.1624	1.1080	2.1730	2.7676	3.8305	2.6598	4.0557	4.1889	3.7974	2.6215	3.0657		1.7726	2.4981	3.0826	3.0297	2.5286
H16	3.4967	3.9613	3.4826	2.1772	1.1048	2.1829	2.7911	4.3370	3.8302	4.2054	5.0051	4.3132	3.8040	2.4853	1.7726		2.5218	2.4921	2.5455	3.0732
H17	2.1812	3.4942	3.9658	3.5109	2.1801	1.1032	4.7052	2.5250	2.4880	3.8286	4.3354	5.0108	4.1983	3.8060	2.4981	2.5218		1.7680	4.8461	4.8316
H18	2.1666	2.8217	3.3803	2.8408	2.1678	1.1066	4.2070	2.4842	3.0771	2.6592	3.8275	4.2075	4.0597	2.6327	3.0826	2.4921	1.7680		4.3648	4.6887
H19	4.9189	4.5832	3.3450	2.0476	2.7168	4.1480	1.0236	5.9328	5.1844	4.8019	5.4763	3.5955	3.6258	2.3736	3.0297	2.5455	4.8461	4.3648		1.6225
H20	4.4937	4.1113	2.6921	2.0422	2.7270	4.1381	1.0250	5.5896	4.4562	4.6658	4.7925	3.0109	2.4916	2.9296	2.5286	3.0732	4.8316	4.6887	1.6225

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.708	C1	C2	H10	109.114
C1	C2	H11	110.351	C1	C6	C5	111.346
C1	C6	H17	110.472	C1	C6	H18	109.136
C2	C1	C6	111.286	C2	C1	H8	110.318
C2	C1	H9	109.216	C2	C3	C4	112.223
C2	C3	H12	111.193	C2	C3	H13	109.259
C3	C2	H10	109.141	C3	C2	H11	110.092
C3	C4	C5	110.351	C3	C4	N7	109.437
C3	C4	H14	107.660	C4	C3	H12	109.061
C4	C3	H13	108.442	C4	C5	C6	112.352
C4	C5	H15	108.302	C4	C5	H16	109.629
C4	N7	H19	109.236	C4	N7	H20	108.709
C5	C4	N7	114.836	C5	C4	H14	107.837
C5	C6	H17	110.309	C5	C6	H18	109.153
C6	C1	H8	110.305	C6	C1	H9	109.182
C6	C5	H15	109.472	C6	C5	H16	110.434
N7	C4	H14	106.402	H8	C1	H9	106.399
H10	C2	H11	106.274	H12	C3	H13	106.464
H15	C5	H16	106.456	H17	C6	H18	106.278
H19	N7	H20	104.743

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.007
2	C	0.010
3	C	0.056
4	C	-0.042
5	C	0.042
6	C	0.007
7	N	-0.147
8	H	-0.007
9	H	0.001
10	H	0.002
11	H	-0.006
12	H	-0.001
13	H	-0.010
14	H	-0.009
15	H	-0.012
16	H	-0.016
17	H	-0.007
18	H	0.002
19	H	0.064
20	H	0.064

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

	x	y	z	Total
	0.401	1.000	0.424	1.158
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.574	-3.613	-1.475
y	-3.613	-46.496	-0.543
z	-1.475	-0.543	-44.713

Traceless
	x	y	z
x	-1.969	-3.613	-1.475
y	-3.613	-0.353	-0.543
z	-1.475	-0.543	2.323

Polar
3z²-r²	4.645
x²-y²	-1.077
xy	-3.613
xz	-1.475
yz	-0.543

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

	x	y	z
x	11.812	-0.217	-0.126
y	-0.217	10.851	-0.097
z	-0.126	-0.097	9.755

<r²> (average value of r²) Å²

<r²>	234.312
(<r²>)^1/2	15.307

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: B3LYP/cc-pVDZ

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-pVDZ

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)