CCCBDB calculation results Page

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

Energy calculated at HF/cc-pVDZ

	hartrees
Energy at 0K	-289.254803
Energy at 298.15K	-289.271710
HF Energy	-289.254803
Nuclear repulsion energy	330.564203

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3775	3428	0.14
2	A	3698	3358	0.38
3	A	3229	2932	64.33
4	A	3214	2918	109.44
5	A	3208	2913	74.37
6	A	3207	2912	66.05
7	A	3193	2899	83.42
8	A	3160	2869	80.52
9	A	3157	2866	21.29
10	A	3156	2865	15.79
11	A	3155	2864	18.11
12	A	3144	2854	21.60
13	A	3140	2851	14.44
14	A	1785	1621	28.71
15	A	1614	1465	1.75
16	A	1595	1448	5.70
17	A	1593	1447	5.13
18	A	1588	1442	2.88
19	A	1581	1436	0.06
20	A	1550	1408	6.89
21	A	1510	1372	5.09
22	A	1505	1367	0.59
23	A	1501	1363	1.68
24	A	1481	1345	1.52
25	A	1471	1336	4.13
26	A	1436	1304	1.29
27	A	1399	1271	0.83
28	A	1382	1255	0.89
29	A	1381	1254	3.18
30	A	1322	1201	6.89
31	A	1295	1176	2.40
32	A	1224	1111	20.08
33	A	1210	1099	7.32
34	A	1164	1057	0.33
35	A	1150	1044	1.25
36	A	1125	1022	9.58
37	A	1107	1005	1.20
38	A	1061	963	2.81
39	A	1010	917	75.09
40	A	988	897	50.99
41	A	951	864	9.12
42	A	940	854	30.93
43	A	905	822	3.08
44	A	851	773	0.23
45	A	838	761	2.05
46	A	591	536	1.25
47	A	492	447	1.00
48	A	483	438	1.54
49	A	437	396	0.16
50	A	370	336	13.36
51	A	356	324	0.89
52	A	286	260	34.32
53	A	243	221	3.74
54	A	170	155	0.30

Unscaled Zero Point Vibrational Energy (zpe) 43688.7 cm^-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 39669.3 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 HF/cc-pVDZ

A	B	C
0.14226	0.07378	0.05349

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

Geometric Data calculated at HF/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.878	0.018	0.286
C2	1.183	-1.251	-0.214
C3	-0.301	-1.268	0.159
C4	-1.033	-0.016	-0.327
C5	-0.327	1.250	0.176
C6	1.156	1.275	-0.202
N7	-2.440	-0.103	0.035
H8	2.922	0.030	-0.041
H9	1.895	0.013	1.382
H10	1.282	-1.310	-1.304
H11	1.679	-2.137	0.189
H12	-0.794	-2.151	-0.251
H13	-0.400	-1.333	1.250
H14	-0.992	-0.012	-1.423
H15	-0.426	1.297	1.268
H16	-0.833	2.136	-0.221
H17	1.633	2.170	0.207
H18	1.250	1.345	-1.292
H19	-2.938	0.700	-0.312
H20	-2.538	-0.077	1.038

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		1.5300	2.5332	2.9749	2.5282	1.5299	4.3274	1.0933	1.0964	2.1550	2.1664	3.4834	2.8184	3.3404	2.8125	3.4778	2.1676	2.1554	4.9007	4.4812
C2	1.5300		1.5301	2.5389	2.9467	2.5260	3.8088	2.1665	2.1563	1.0962	1.0931	2.1731	2.1576	2.7799	3.3575	3.9413	3.4755	2.8118	4.5604	4.0979
C3	2.5332	1.5301		1.5291	2.5179	2.9531	2.4390	3.4799	2.8211	2.1553	2.1629	1.0917	1.0978	2.1345	2.7970	3.4659	3.9448	3.3674	3.3239	2.6829
C4	2.9749	2.5389	1.5291		1.5344	2.5446	1.4559	3.9650	3.3900	2.8257	3.4815	2.1494	2.1496	1.0963	2.1531	2.1640	3.4889	2.8279	2.0354	2.0330
C5	2.5282	2.9467	2.5179	1.5344		1.5305	2.5134	3.4765	2.8141	3.3658	3.9368	3.4594	2.7980	2.1423	1.0976	1.0948	2.1655	2.1564	2.7125	2.7193
C6	1.5299	2.5260	2.9531	2.5446	1.5305		3.8588	2.1662	2.1555	2.8130	3.4746	3.9429	3.3662	2.7862	2.1596	2.1677	1.0932	1.0963	4.1357	4.1249
N7	4.3274	3.8088	2.4390	1.4559	2.5134	3.8588		5.3641	4.5410	4.1355	4.5971	2.6430	2.6742	2.0566	2.7453	2.7678	4.6680	4.1808	1.0065	1.0077
H8	1.0933	2.1665	3.4799	3.9650	3.4765	2.1662	5.3641		1.7545	2.4659	2.5091	4.3141	3.8153	4.1509	3.8108	4.3087	2.5097	2.4674	5.9039	5.5666
H9	1.0964	2.1563	2.8211	3.3900	2.8141	2.1555	4.5410	1.7545		3.0560	2.4688	3.8189	2.6636	4.0250	2.6545	3.8099	2.4698	3.0559	5.1667	4.4476
H10	2.1550	1.0962	2.1553	2.8257	3.3658	2.8130	4.1355	2.4659	3.0560		1.7526	2.4749	3.0580	2.6211	4.0403	4.1857	3.8097	2.6554	4.7781	4.6472
H11	2.1664	1.0931	2.1629	3.4815	3.9368	3.4746	4.5971	2.5091	2.4688	1.7526		2.5126	2.4691	3.7753	4.1701	4.9742	4.3076	3.8089	5.4425	4.7703
H12	3.4834	2.1731	1.0917	2.1494	3.4594	3.9429	2.6430	4.3141	3.8189	2.4749	2.5126		1.7550	2.4468	3.7857	4.2872	4.9773	4.1818	3.5677	3.0010
H13	2.8184	2.1576	1.0978	2.1496	2.7980	3.3662	2.6742	3.8153	2.6636	3.0580	2.4691	1.7550		3.0395	2.6296	3.7923	4.1822	4.0444	3.6073	2.4891
H14	3.3404	2.7799	2.1345	1.0963	2.1423	2.7862	2.0566	4.1509	4.0250	2.6211	3.7753	2.4468	3.0395		3.0450	2.4664	3.7827	2.6245	2.3509	2.9064
H15	2.8125	3.3575	2.7970	2.1531	1.0976	2.1596	2.7453	3.8108	2.6545	4.0403	4.1701	3.7857	2.6296	3.0450		1.7565	2.4757	3.0602	3.0266	2.5303
H16	3.4778	3.9413	3.4659	2.1640	1.0948	2.1677	2.7678	4.3087	3.8099	4.1857	4.9742	4.2872	3.7923	2.4664	1.7565		2.5036	2.4726	2.5492	3.0637
H17	2.1676	3.4755	3.9448	3.4889	2.1655	1.0932	4.6680	2.5097	2.4698	3.8097	4.3076	4.9773	4.1822	3.7827	2.4757	2.5036		1.7529	4.8295	4.8106
H18	2.1554	2.8118	3.3674	2.8279	2.1564	1.0963	4.1808	2.4674	3.0559	2.6554	3.8089	4.1818	4.0444	2.6245	3.0602	2.4726	1.7529		4.3494	4.6694
H19	4.9007	4.5604	3.3239	2.0354	2.7125	4.1357	1.0065	5.9039	5.1667	4.7781	5.4425	3.5677	3.6073	2.3509	3.0266	2.5492	4.8295	4.3494		1.6074
H20	4.4812	4.0979	2.6829	2.0330	2.7193	4.1249	1.0077	5.5666	4.4476	4.6472	4.7703	3.0010	2.4891	2.9064	2.5303	3.0637	4.8106	4.6694	1.6074

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.751	C1	C2	H10	109.172
C1	C2	H11	110.245	C1	C6	C5	111.407
C1	C6	H17	110.341	C1	C6	H18	109.203
C2	C1	C6	111.284	C2	C1	H8	110.236
C2	C1	H9	109.262	C2	C3	C4	112.188
C2	C3	H12	110.858	C2	C3	H13	109.276
C3	C2	H10	109.194	C3	C2	H11	109.966
C3	C4	C5	110.554	C3	C4	N7	109.565
C3	C4	H14	107.640	C4	C3	H12	109.058
C4	C3	H13	108.722	C4	C5	C6	112.252
C4	C5	H15	108.645	C4	C5	H16	109.650
C4	N7	H19	110.162	C4	N7	H20	109.881
C5	C4	N7	114.366	C5	C4	H14	107.891
C5	C6	H17	110.134	C5	C6	H18	109.241
C6	C1	H8	110.226	C6	C1	H9	109.210
C6	C5	H15	109.417	C6	C5	H16	110.216
N7	C4	H14	106.526	H8	C1	H9	106.495
H10	C2	H11	106.357	H12	C3	H13	106.559
H15	C5	H16	106.482	H17	C6	H18	106.376
H19	N7	H20	105.883

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.038
2	C	-0.037
3	C	0.012
4	C	-0.019
5	C	-0.003
6	C	-0.040
7	N	-0.248
8	H	0.021
9	H	0.021
10	H	0.022
11	H	0.022
12	H	0.031
13	H	0.010
14	H	0.017
15	H	0.010
16	H	0.013
17	H	0.021
18	H	0.022
19	H	0.083
20	H	0.082

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

	x	y	z	Total
	0.465	1.073	0.438	1.249
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.180	-3.830	-1.493
y	-3.830	-46.772	-0.584
z	-1.493	-0.584	-44.685

Traceless
	x	y	z
x	-2.452	-3.830	-1.493
y	-3.830	-0.339	-0.584
z	-1.493	-0.584	2.791

Polar
3z²-r²	5.582
x²-y²	-1.408
xy	-3.830
xz	-1.493
yz	-0.584

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

	x	y	z
x	10.942	-0.196	-0.110
y	-0.196	10.127	-0.102
z	-0.110	-0.102	9.238

<r²> (average value of r²) Å²

<r²>	232.486
(<r²>)^1/2	15.247

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: HF/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: HF/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)