CCCBDB calculation results Page

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

Energy calculated at G3B3

	hartrees
Energy at 0K	-290.946016
Energy at 298.15K	-290.937840
HF Energy	-291.224293
Nuclear repulsion energy	328.903299

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*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3523	3383	2.03
2	A	3438	3301	3.84
3	A	3090	2967	43.93
4	A	3076	2954	84.12
5	A	3071	2949	50.29
6	A	3069	2948	57.89
7	A	3055	2933	69.55
8	A	3028	2908	64.61
9	A	3023	2903	10.27
10	A	3020	2900	19.41
11	A	3017	2897	30.57
12	A	3004	2885	13.84
13	A	3002	2883	8.61
14	A	1695	1628	24.83
15	A	1537	1476	1.30
16	A	1522	1461	9.37
17	A	1518	1458	2.43
18	A	1516	1455	0.48
19	A	1509	1449	0.02
20	A	1441	1384	3.75
21	A	1402	1347	3.58
22	A	1399	1344	1.25
23	A	1395	1340	3.85
24	A	1387	1332	1.48
25	A	1382	1327	4.60
26	A	1350	1296	1.55
27	A	1316	1263	1.77
28	A	1300	1248	3.51
29	A	1293	1242	1.04
30	A	1238	1189	5.44
31	A	1211	1163	2.53
32	A	1137	1091	7.44
33	A	1124	1079	6.54
34	A	1097	1054	0.04
35	A	1082	1039	0.28
36	A	1053	1011	9.15
37	A	1040	999	1.12
38	A	992	953	2.25
39	A	944	906	46.16
40	A	924	888	74.82
41	A	893	858	18.08
42	A	882	847	42.28
43	A	853	819	3.65
44	A	799	767	0.14
45	A	788	756	2.34
46	A	553	531	1.19
47	A	462	443	1.26
48	A	451	433	1.82
49	A	407	391	0.16
50	A	344	331	14.91
51	A	333	320	1.37
52	A	267	256	35.10
53	A	228	219	7.04
54	A	159	153	0.31

Unscaled Zero Point Vibrational Energy (zpe) 41317.2 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 39676.9 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*

A	B	C
0.14111	0.07293	0.05293

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.888	0.013	0.286
C2	1.185	-1.258	-0.216
C3	-0.305	-1.271	0.161
C4	-1.037	-0.013	-0.329
C5	-0.322	1.256	0.178
C6	1.168	1.278	-0.203
N7	-2.459	-0.103	0.031
H8	2.936	0.022	-0.039
H9	1.903	0.008	1.386
H10	1.280	-1.313	-1.310
H11	1.681	-2.151	0.184
H12	-0.806	-2.158	-0.244
H13	-0.401	-1.329	1.257
H14	-0.997	-0.008	-1.429
H15	-0.420	1.296	1.275
H16	-0.831	2.149	-0.214
H17	1.650	2.176	0.204
H18	1.259	1.346	-1.297
H19	-2.948	0.727	-0.305
H20	-2.546	-0.079	1.049

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		1.5365	2.5442	2.9887	2.5380	1.5361	4.3559	1.0976	1.1003	2.1628	2.1762	3.4998	2.8254	3.3560	2.8193	3.4930	2.1777	2.1632	4.9237	4.4998
C2	1.5365		1.5369	2.5489	2.9574	2.5362	3.8303	2.1758	2.1643	1.1001	1.0974	2.1849	2.1660	2.7914	3.3644	3.9578	3.4905	2.8201	4.5853	4.1118
C3	2.5442	1.5369		1.5354	2.5275	2.9667	2.4534	3.4951	2.8305	2.1634	2.1727	1.0960	1.1021	2.1450	2.8008	3.4800	3.9633	3.3797	3.3455	2.6888
C4	2.9887	2.5489	1.5354		1.5425	2.5579	1.4700	3.9833	3.4034	2.8324	3.4959	2.1587	2.1566	1.1009	2.1602	2.1746	3.5066	2.8385	2.0495	2.0444
C5	2.5380	2.9574	2.5275	1.5425		1.5377	2.5373	3.4908	2.8229	3.3744	3.9527	3.4740	2.8026	2.1532	1.1018	1.0992	2.1763	2.1646	2.7219	2.7365
C6	1.5361	2.5362	2.9667	2.5579	1.5377		3.8881	2.1755	2.1636	2.8207	3.4892	3.9627	3.3751	2.8004	2.1687	2.1794	1.0975	1.1002	4.1535	4.1474
N7	4.3559	3.8303	2.4534	1.4700	2.5373	3.8881		5.3968	4.5688	4.1529	4.6215	2.6512	2.6905	2.0689	2.7684	2.7901	4.7024	4.2063	1.0204	1.0213
H8	1.0976	2.1758	3.4951	3.9833	3.4908	2.1755	5.3968		1.7610	2.4777	2.5189	4.3350	3.8265	4.1709	3.8225	4.3289	2.5205	2.4790	5.9318	5.5897
H9	1.1003	2.1643	2.8305	3.4034	2.8229	2.1636	4.5688	1.7610		3.0670	2.4812	3.8321	2.6667	4.0414	2.6582	3.8229	2.4824	3.0670	5.1870	4.4624
H10	2.1628	1.1001	2.1634	2.8324	3.3744	2.8207	4.1529	2.4777	3.0670		1.7593	2.4903	3.0695	2.6271	4.0476	4.2004	3.8219	2.6593	4.8011	4.6614
H11	2.1762	1.0974	2.1727	3.4959	3.9527	3.4892	4.6215	2.5189	2.4812	1.7593		2.5236	2.4831	3.7900	4.1819	4.9954	4.3272	3.8209	5.4726	4.7864
H12	3.4998	2.1849	1.0960	2.1587	3.4740	3.9627	2.6512	4.3350	3.8321	2.4903	2.5236		1.7623	2.4619	3.7929	4.3065	5.0015	4.2011	3.5934	3.0032
H13	2.8254	2.1660	1.1021	2.1566	2.8026	3.3751	2.6905	3.8265	2.6667	3.0695	2.4831	1.7623		3.0521	2.6251	3.8002	4.1954	4.0544	3.6264	2.4909
H14	3.3560	2.7914	2.1450	1.1009	2.1532	2.8004	2.0689	4.1709	4.0414	2.6271	3.7900	2.4619	3.0521		3.0568	2.4811	3.8006	2.6345	2.3689	2.9230
H15	2.8193	3.3644	2.8008	2.1602	1.1018	2.1687	2.7684	3.8225	2.6582	4.0476	4.1819	3.7929	2.6251	3.0568		1.7639	2.4909	3.0720	3.0349	2.5425
H16	3.4930	3.9578	3.4800	2.1746	1.0992	2.1794	2.7901	4.3289	3.8229	4.2004	4.9954	4.3065	3.8002	2.4811	1.7639		2.5159	2.4872	2.5521	3.0823
H17	2.1777	3.4905	3.9633	3.5066	2.1763	1.0975	4.7024	2.5205	2.4824	3.8219	4.3272	5.0015	4.1954	3.8006	2.4909	2.5159		1.7597	4.8480	4.8382
H18	2.1632	2.8201	3.3797	2.8385	2.1646	1.1002	4.2063	2.4790	3.0670	2.6593	3.8209	4.2011	4.0544	2.6345	3.0720	2.4872	1.7597		4.3670	4.6921
H19	4.9237	4.5853	3.3455	2.0495	2.7219	4.1535	1.0204	5.9318	5.1870	4.8011	5.4726	3.5934	3.6264	2.3689	3.0349	2.5521	4.8480	4.3670		1.6257
H20	4.4998	4.1118	2.6888	2.0444	2.7365	4.1474	1.0213	5.5897	4.4624	4.6614	4.7864	3.0032	2.4909	2.9230	2.5425	3.0823	4.8382	4.6921	1.6257

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.752	C1	C2	H10	109.109
C1	C2	H11	110.314	C1	C6	C5	111.313
C1	C6	H17	110.449	C1	C6	H18	109.154
C2	C1	C6	111.263	C2	C1	H8	110.277
C2	C1	H9	109.221	C2	C3	C4	112.122
C2	C3	H12	111.055	C2	C3	H13	109.206
C3	C2	H10	109.126	C3	C2	H11	110.009
C3	C4	C5	110.405	C3	C4	N7	109.420
C3	C4	H14	107.767	C4	C3	H12	109.100
C4	C3	H13	108.585	C4	C5	C6	112.288
C4	C5	H15	108.406	C4	C5	H16	109.668
C4	N7	H19	109.438	C4	N7	H20	108.964
C5	C4	N7	114.737	C5	C4	H14	107.923
C5	C6	H17	110.233	C5	C6	H18	109.160
C6	C1	H8	110.274	C6	C1	H9	109.182
C6	C5	H15	109.389	C6	C5	H16	110.373
N7	C4	H14	106.283	H8	C1	H9	106.495
H10	C2	H11	106.374	H12	C3	H13	106.591
H15	C5	H16	106.530	H17	C6	H18	106.395
H19	N7	H20	105.544

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.255
2	C	-0.262
3	C	-0.249
4	C	0.026
5	C	-0.263
6	C	-0.260
7	N	-0.711
8	H	0.130
9	H	0.127
10	H	0.129
11	H	0.131
12	H	0.146
13	H	0.116
14	H	0.124
15	H	0.117
16	H	0.120
17	H	0.130
18	H	0.128
19	H	0.290
20	H	0.286

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

	x	y	z	Total
	0.549	1.129	0.505	1.354
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	234.128
(<r²>)^1/2	15.301

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: G3B3

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: G3B3

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)