CCCBDB calculation results Page

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

Energy calculated at B97D3/6-311G**

	hartrees
Energy at 0K	-291.120918
Energy at 298.15K	-291.137189
HF Energy	-291.120918
Nuclear repulsion energy	328.895755

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 B97D3/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3473	3423	2.23
2	A	3391	3343	5.94
3	A	3023	2980	55.92
4	A	3011	2968	97.69
5	A	3006	2963	59.94
6	A	3004	2961	64.64
7	A	2992	2949	77.67
8	A	2960	2918	80.95
9	A	2955	2913	13.01
10	A	2951	2909	29.81
11	A	2949	2907	32.98
12	A	2937	2895	20.39
13	A	2933	2891	4.37
14	A	1631	1608	25.76
15	A	1479	1457	1.77
16	A	1465	1444	11.75
17	A	1459	1439	3.30
18	A	1458	1437	1.33
19	A	1451	1431	0.32
20	A	1393	1374	3.79
21	A	1352	1332	2.81
22	A	1348	1328	2.00
23	A	1345	1326	0.77
24	A	1339	1320	2.89
25	A	1335	1316	0.80
26	A	1305	1286	0.63
27	A	1279	1261	1.32
28	A	1262	1244	2.89
29	A	1255	1237	1.01
30	A	1203	1186	3.93
31	A	1174	1157	1.68
32	A	1101	1085	5.94
33	A	1090	1075	5.56
34	A	1071	1056	0.02
35	A	1056	1040	0.16
36	A	1025	1010	7.00
37	A	1015	1001	1.87
38	A	966	952	3.58
39	A	916	903	27.18
40	A	894	882	68.71
41	A	870	857	15.81
42	A	854	842	59.72
43	A	832	820	6.58
44	A	776	765	0.11
45	A	767	756	2.53
46	A	543	535	1.26
47	A	455	449	1.02
48	A	443	436	1.84
49	A	400	395	0.16
50	A	339	334	12.84
51	A	328	324	1.30
52	A	255	251	27.71
53	A	221	218	7.62
54	A	154	152	0.28

Unscaled Zero Point Vibrational Energy (zpe) 40245.3 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 39669.8 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 B97D3/6-311G**

A	B	C
0.14123	0.07291	0.05297

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

Geometric Data calculated at B97D3/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.887	0.013	0.288
C2	1.184	-1.257	-0.218
C3	-0.304	-1.270	0.164
C4	-1.035	-0.013	-0.330
C5	-0.321	1.255	0.180
C6	1.168	1.278	-0.205
N7	-2.462	-0.104	0.029
H8	2.938	0.021	-0.033
H9	1.893	0.007	1.390
H10	1.274	-1.305	-1.315
H11	1.682	-2.153	0.176
H12	-0.810	-2.158	-0.235
H13	-0.397	-1.316	1.262
H14	-0.989	-0.009	-1.432
H15	-0.418	1.285	1.278
H16	-0.835	2.148	-0.208
H17	1.653	2.178	0.198
H18	1.255	1.338	-1.301
H19	-2.943	0.732	-0.303
H20	-2.541	-0.077	1.047

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		1.5367	2.5420	2.9871	2.5359	1.5364	4.3576	1.0987	1.1017	2.1633	2.1782	3.5011	2.8165	3.3510	2.8128	3.4943	2.1796	2.1635	4.9192	4.4931
C2	1.5367		1.5368	2.5467	2.9555	2.5349	3.8317	2.1776	2.1646	1.1016	1.0985	2.1882	2.1670	2.7846	3.3568	3.9581	3.4914	2.8126	4.5825	4.1071
C3	2.5420	1.5368		1.5351	2.5250	2.9654	2.4557	3.4950	2.8220	2.1632	2.1743	1.0971	1.1035	2.1460	2.7899	3.4781	3.9645	3.3730	3.3449	2.6841
C4	2.9871	2.5467	1.5351		1.5427	2.5569	1.4734	3.9842	3.3964	2.8235	3.4958	2.1585	2.1542	1.1029	2.1577	2.1739	3.5082	2.8313	2.0485	2.0413
C5	2.5359	2.9555	2.5250	1.5427		1.5380	2.5399	3.4910	2.8150	3.3666	3.9535	3.4729	2.7910	2.1545	1.1031	1.1002	2.1790	2.1647	2.7173	2.7300
C6	1.5364	2.5349	2.9654	2.5569	1.5380		3.8905	2.1773	2.1640	2.8132	3.4901	3.9645	3.3662	2.7952	2.1711	2.1831	1.0987	1.1017	4.1485	4.1419
N7	4.3576	3.8317	2.4557	1.4734	2.5399	3.8905		5.4008	4.5637	4.1480	4.6252	2.6491	2.6928	2.0768	2.7689	2.7879	4.7077	4.2027	1.0203	1.0213
H8	1.0987	2.1776	3.4950	3.9842	3.4910	2.1773	5.4008		1.7650	2.4833	2.5192	4.3396	3.8194	4.1682	3.8179	4.3337	2.5208	2.4842	5.9299	5.5846
H9	1.1017	2.1646	2.8220	3.3964	2.8150	2.1640	4.5637	1.7650		3.0691	2.4867	3.8256	2.6485	4.0335	2.6433	3.8176	2.4879	3.0690	5.1754	4.4480
H10	2.1633	1.1016	2.1632	2.8235	3.3666	2.8132	4.1480	2.4833	3.0691		1.7633	2.4975	3.0718	2.6108	4.0370	4.1944	3.8157	2.6427	4.7918	4.6520
H11	2.1782	1.0985	2.1743	3.4958	3.9535	3.4901	4.6252	2.5192	2.4867	1.7633		2.5259	2.4910	3.7842	4.1770	4.9978	4.3310	3.8145	5.4727	4.7858
H12	3.5011	2.1882	1.0971	2.1585	3.4729	3.9645	2.6491	4.3396	3.8256	2.4975	2.5259		1.7667	2.4666	3.7817	4.3058	5.0051	4.1978	3.5928	2.9952
H13	2.8165	2.1670	1.1035	2.1542	2.7910	3.3662	2.6928	3.8194	2.6485	3.0718	2.4910	1.7667		3.0527	2.6017	3.7882	4.1886	4.0431	3.6232	2.4853
H14	3.3510	2.7846	2.1460	1.1029	2.1545	2.7952	2.0768	4.1682	4.0335	2.6108	3.7842	2.4666	3.0527		3.0573	2.4845	3.7968	2.6203	2.3755	2.9256
H15	2.8128	3.3568	2.7899	2.1577	1.1031	2.1711	2.7689	3.8179	2.6433	4.0370	4.1770	3.7817	2.6017	3.0573		1.7680	2.5004	3.0751	3.0309	2.5329
H16	3.4943	3.9581	3.4781	2.1739	1.1002	2.1831	2.7879	4.3337	3.8176	4.1944	4.9978	4.3058	3.7882	2.4845	1.7680		2.5205	2.4939	2.5418	3.0714
H17	2.1796	3.4914	3.9645	3.5082	2.1790	1.0987	4.7077	2.5208	2.4879	3.8157	4.3310	5.0051	4.1886	3.7968	2.5004	2.5205		1.7638	4.8443	4.8364
H18	2.1635	2.8126	3.3730	2.8313	2.1647	1.1017	4.2027	2.4842	3.0690	2.6427	3.8145	4.1978	4.0431	2.6203	3.0751	2.4939	1.7638		4.3580	4.6825
H19	4.9192	4.5825	3.3449	2.0485	2.7173	4.1485	1.0203	5.9299	5.1754	4.7918	5.4727	3.5928	3.6232	2.3755	3.0309	2.5418	4.8443	4.3580		1.6246
H20	4.4931	4.1071	2.6841	2.0413	2.7300	4.1419	1.0213	5.5846	4.4480	4.6520	4.7858	2.9952	2.4853	2.9256	2.5329	3.0714	4.8364	4.6825	1.6246

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.653	C1	C2	H10	108.983
C1	C2	H11	110.467	C1	C6	C5	111.218
C1	C6	H17	110.591	C1	C6	H18	109.000
C2	C1	C6	111.218	C2	C1	H8	110.401
C2	C1	H9	109.081	C2	C3	C4	112.161
C2	C3	H12	111.323	C2	C3	H13	109.133
C3	C2	H10	108.962	C3	C2	H11	110.194
C3	C4	C5	110.347	C3	C4	N7	109.614
C3	C4	H14	107.582	C4	C3	H12	109.075
C4	C3	H13	108.262	C4	C5	C6	112.312
C4	C5	H15	108.059	C4	C5	H16	109.608
C4	N7	H19	109.422	C4	N7	H20	108.619
C5	C4	N7	114.842	C5	C4	H14	107.726
C5	C6	H17	110.438	C5	C6	H18	109.008
C6	C1	H8	110.405	C6	C1	H9	109.043
C6	C5	H15	109.401	C6	C5	H16	110.652
N7	C4	H14	106.399	H8	C1	H9	106.562
H10	C2	H11	106.425	H12	C3	H13	106.693
H15	C5	H16	106.612	H17	C6	H18	106.447
H19	N7	H20	105.438

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.206
2	C	-0.208
3	C	-0.173
4	C	-0.076
5	C	-0.184
6	C	-0.207
7	N	-0.429
8	H	0.106
9	H	0.102
10	H	0.103
11	H	0.108
12	H	0.115
13	H	0.090
14	H	0.110
15	H	0.088
16	H	0.095
17	H	0.107
18	H	0.102
19	H	0.181
20	H	0.178

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

	x	y	z	Total
	0.510	1.037	0.434	1.235
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.047	-3.802	-1.524
y	-3.802	-46.603	-0.638
z	-1.524	-0.638	-44.715

Traceless
	x	y	z
x	-2.388	-3.802	-1.524
y	-3.802	-0.221	-0.638
z	-1.524	-0.638	2.609

Polar
3z²-r²	5.219
x²-y²	-1.444
xy	-3.802
xz	-1.524
yz	-0.638

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

	x	y	z
x	12.468	-0.171	-0.122
y	-0.171	11.432	-0.077
z	-0.122	-0.077	10.169

<r²> (average value of r²) Å²

<r²>	234.337
(<r²>)^1/2	15.308

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: B97D3/6-311G**

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: B97D3/6-311G**

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)