CCCBDB calculation results Page

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

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-289.144781
Energy at 298.15K	-289.161455
HF Energy	-289.144781
Nuclear repulsion energy	329.303041

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 HF/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3897	3507	2.75
2	A	3773	3395	0.23
3	A	3267	2940	105.03
4	A	3250	2925	164.48
5	A	3240	2916	43.43
6	A	3239	2915	90.35
7	A	3232	2909	110.32
8	A	3209	2887	37.96
9	A	3193	2873	13.71
10	A	3187	2868	50.59
11	A	3184	2865	37.27
12	A	3180	2862	85.31
13	A	3174	2857	17.88
14	A	1829	1646	53.17
15	A	1659	1493	2.34
16	A	1651	1486	16.07
17	A	1644	1480	6.86
18	A	1642	1478	1.66
19	A	1638	1474	1.67
20	A	1556	1400	9.91
21	A	1521	1369	0.54
22	A	1518	1366	0.10
23	A	1516	1364	3.43
24	A	1507	1356	1.04
25	A	1497	1347	0.05
26	A	1477	1329	1.17
27	A	1418	1276	2.04
28	A	1402	1262	2.00
29	A	1398	1258	1.27
30	A	1341	1206	2.65
31	A	1312	1181	2.19
32	A	1227	1104	25.07
33	A	1211	1090	5.81
34	A	1197	1077	1.08
35	A	1170	1053	1.77
36	A	1138	1024	3.69
37	A	1127	1014	3.81
38	A	1074	966	3.48
39	A	1016	914	0.83
40	A	972	875	15.75
41	A	959	863	2.84
42	A	910	819	3.12
43	A	873	786	1.95
44	A	840	756	2.95
45	A	676	608	304.12
46	A	594	535	3.58
47	A	491	441	2.56
48	A	483	435	5.39
49	A	436	393	0.25
50	A	362	325	13.94
51	A	346	312	1.24
52	A	243	219	13.18
53	A	218	196	41.15
54	A	164	148	0.28

Unscaled Zero Point Vibrational Energy (zpe) 44137.3 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 39719.2 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 HF/LANL2DZ

A	B	C
0.14137	0.07285	0.05289

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.892	0.004	0.288
C2	1.180	-1.264	-0.220
C3	-0.312	-1.268	0.159
C4	-1.033	-0.002	-0.329
C5	-0.312	1.263	0.186
C6	1.177	1.276	-0.204
N7	-2.449	-0.069	0.043
H8	2.927	0.006	-0.039
H9	1.906	-0.002	1.376
H10	1.276	-1.319	-1.302
H11	1.664	-2.149	0.180
H12	-0.810	-2.137	-0.255
H13	-0.409	-1.334	1.242
H14	-0.995	0.007	-1.415
H15	-0.405	1.300	1.271
H16	-0.810	2.148	-0.201
H17	1.660	2.158	0.203
H18	1.266	1.342	-1.286
H19	-3.043	0.618	-0.372
H20	-2.634	-0.203	1.016

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		1.5396	2.5479	2.9890	2.5406	1.5393	4.3478	1.0855	1.0879	2.1577	2.1677	3.4894	2.8271	3.3510	2.8139	3.4838	2.1688	2.1582	5.0162	4.5880
C2	1.5396		1.5393	2.5497	2.9627	2.5394	3.8294	2.1674	2.1592	1.0878	1.0854	2.1734	2.1601	2.7879	3.3620	3.9499	3.4815	2.8167	4.6257	4.1465
C3	2.5479	1.5393		1.5367	2.5318	2.9700	2.4531	3.4865	2.8288	2.1581	2.1633	1.0832	1.0895	2.1374	2.8000	3.4714	3.9543	3.3753	3.3613	2.6940
C4	2.9890	2.5497	1.5367		1.5447	2.5559	1.4654	3.9705	3.3975	2.8303	3.4845	2.1478	2.1522	1.0860	2.1563	2.1656	3.4936	2.8299	2.1038	2.1004
C5	2.5406	2.9627	2.5318	1.5447		1.5397	2.5216	3.4818	2.8172	3.3771	3.9434	3.4646	2.8051	2.1463	1.0888	1.0867	2.1665	2.1601	2.8606	2.8682
C6	1.5393	2.5394	2.9700	2.5559	1.5397		3.8748	2.1678	2.1581	2.8192	3.4804	3.9492	3.3785	2.7915	2.1622	2.1704	1.0854	1.0880	4.2741	4.2655
N7	4.3478	3.8294	2.4531	1.4654	2.5216	3.8748		5.3767	4.5542	4.1525	4.6107	2.6555	2.6829	2.0602	2.7493	2.7675	4.6766	4.1902	0.9988	0.9993
H8	1.0855	2.1674	3.4865	3.9705	3.4818	2.1678	5.3767		1.7445	2.4653	2.5082	4.3133	3.8164	4.1559	3.8059	4.3102	2.5086	2.4688	6.0102	5.6634
H9	1.0879	2.1592	2.8288	3.3975	2.8172	2.1581	4.5542	1.7445		3.0493	2.4691	3.8196	2.6737	4.0247	2.6541	3.8061	2.4708	3.0494	5.2848	4.5579
H10	2.1577	1.0878	2.1581	2.8303	3.3771	2.8192	4.1525	2.4653	3.0493		1.7425	2.4729	3.0512	2.6318	4.0371	4.1933	3.8085	2.6610	4.8236	4.6796
H11	2.1677	1.0854	2.1633	3.4845	3.9434	3.4804	4.6107	2.5082	2.4691	1.7425		2.5116	2.4674	3.7763	4.1667	4.9732	4.3078	3.8073	5.4878	4.7906
H12	3.4894	2.1734	1.0832	2.1478	3.4646	3.9492	2.6555	4.3133	3.8196	2.4729	2.5116		1.7454	2.4446	3.7819	4.2855	4.9762	4.1805	3.5484	2.9460
H13	2.8271	2.1601	1.0895	2.1522	2.8051	3.3785	2.6829	3.8164	2.6737	3.0512	2.4674	1.7454		3.0329	2.6337	3.7904	4.1902	4.0443	3.6543	2.5055
H14	3.3510	2.7879	2.1374	1.0860	2.1463	2.7915	2.0602	4.1559	4.0247	2.6318	3.7763	2.4446	3.0329		3.0381	2.4681	3.7808	2.6289	2.3780	2.9388
H15	2.8139	3.3620	2.8000	2.1563	1.0888	2.1622	2.7493	3.8059	2.6541	4.0371	4.1667	3.7819	2.6337	3.0381		1.7464	2.4782	3.0544	3.1819	2.7005
H16	3.4838	3.9499	3.4714	2.1656	1.0867	2.1704	2.7675	4.3102	3.8061	4.1933	4.9732	4.2855	3.7904	2.4681	1.7464		2.5033	2.4777	2.7119	3.2148
H17	2.1688	3.4815	3.9543	3.4936	2.1665	1.0854	4.6766	2.5086	2.4708	3.8085	4.3078	4.9762	4.1902	3.7808	2.4782	2.5033		1.7430	4.9822	4.9676
H18	2.1582	2.8167	3.3753	2.8299	2.1601	1.0880	4.1902	2.4688	3.0494	2.6610	3.8073	4.1805	4.0443	2.6289	3.0544	2.4777	1.7430		4.4640	4.7848
H19	5.0162	4.6257	3.3613	2.1038	2.8606	4.2741	0.9988	6.0102	5.2848	4.8236	5.4878	3.5484	3.6543	2.3780	3.1819	2.7119	4.9822	4.4640		1.6642
H20	4.5880	4.1465	2.6940	2.1004	2.8682	4.2655	0.9993	5.6634	4.5579	4.6796	4.7906	2.9460	2.5055	2.9388	2.7005	3.2148	4.9676	4.7848	1.6642

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.687	C1	C2	H10	109.205
C1	C2	H11	110.138	C1	C6	C5	111.201
C1	C6	H17	110.238	C1	C6	H18	109.254
C2	C1	C6	111.128	C2	C1	H8	110.105
C2	C1	H9	109.321	C2	C3	C4	111.968
C2	C3	H12	110.735	C2	C3	H13	109.317
C3	C2	H10	109.255	C3	C2	H11	109.810
C3	C4	C5	110.498	C3	C4	N7	109.571
C3	C4	H14	107.929	C4	C3	H12	108.897
C4	C3	H13	108.876	C4	C5	C6	111.918
C4	C5	H15	108.689	C4	C5	H16	109.537
C4	N7	H19	115.957	C4	N7	H20	115.605
C5	C4	N7	113.772	C5	C4	H14	108.076
C5	C6	H17	110.027	C5	C6	H18	109.374
C6	C1	H8	110.152	C6	C1	H9	109.259
C6	C5	H15	109.492	C6	C5	H16	110.263
N7	C4	H14	106.759	H8	C1	H9	106.770
H10	C2	H11	106.607	H12	C3	H13	106.901
H15	C5	H16	106.795	H17	C6	H18	106.633
H19	N7	H20	112.799

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.320
2	C	-0.326
3	C	-0.339
4	C	0.076
5	C	-0.328
6	C	-0.324
7	N	-0.777
8	H	0.174
9	H	0.145
10	H	0.150
11	H	0.171
12	H	0.203
13	H	0.132
14	H	0.158
15	H	0.137
16	H	0.165
17	H	0.171
18	H	0.148
19	H	0.298
20	H	0.288

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

	x	y	z	Total
	0.456	1.079	0.478	1.265
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.724	-3.960	-1.677
y	-3.960	-47.182	-1.017
z	-1.677	-1.017	-44.529

Traceless
	x	y	z
x	-1.868	-3.960	-1.677
y	-3.960	-1.056	-1.017
z	-1.677	-1.017	2.924

Polar
3z²-r²	5.847
x²-y²	-0.542
xy	-3.960
xz	-1.677
yz	-1.017

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

	x	y	z
x	10.284	-0.130	-0.076
y	-0.130	9.332	-0.175
z	-0.076	-0.175	8.548

<r²> (average value of r²) Å²

<r²>	234.797
(<r²>)^1/2	15.323

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: HF/LANL2DZ

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: HF/LANL2DZ

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)