CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/cc-pVDZ

	hartrees
Energy at 0K	-291.180644
Energy at 298.15K	-291.197109
HF Energy	-291.180644
Nuclear repulsion energy	330.403937

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 mPW1PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3568	3419	0.22
2	A	3486	3341	1.89
3	A	3112	2982	39.90
4	A	3103	2974	57.56
5	A	3098	2969	40.69
6	A	3097	2968	48.60
7	A	3081	2953	56.54
8	A	3043	2916	53.86
9	A	3041	2914	15.10
10	A	3039	2912	17.33
11	A	3032	2905	53.98
12	A	3022	2896	17.05
13	A	3017	2891	2.89
14	A	1650	1581	22.80
15	A	1485	1423	2.15
16	A	1467	1406	10.85
17	A	1464	1403	5.96
18	A	1461	1400	1.58
19	A	1454	1394	0.09
20	A	1424	1365	5.30
21	A	1388	1330	3.23
22	A	1384	1326	0.28
23	A	1379	1321	3.81
24	A	1366	1309	0.52
25	A	1357	1300	2.94
26	A	1323	1268	0.70
27	A	1300	1246	0.69
28	A	1284	1231	1.81
29	A	1282	1229	2.89
30	A	1228	1177	6.24
31	A	1203	1153	1.47
32	A	1153	1105	8.92
33	A	1138	1091	6.78
34	A	1103	1057	2.16
35	A	1073	1029	0.59
36	A	1062	1017	4.41
37	A	1054	1010	0.25
38	A	996	954	1.42
39	A	951	912	45.36
40	A	916	878	61.15
41	A	901	863	20.58
42	A	881	845	37.67
43	A	866	830	0.35
44	A	798	765	2.16
45	A	792	759	0.15
46	A	553	530	1.70
47	A	461	442	0.84
48	A	452	433	1.85
49	A	408	391	0.09
50	A	346	332	13.88
51	A	334	320	1.27
52	A	270	259	27.84
53	A	229	220	5.18
54	A	161	154	0.26

Unscaled Zero Point Vibrational Energy (zpe) 41269.0 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 39548.1 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 mPW1PW91/cc-pVDZ

A	B	C
0.14253	0.07378	0.05358

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

Geometric Data calculated at mPW1PW91/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.875	0.014	0.285
C2	1.178	-1.249	-0.215
C3	-0.301	-1.262	0.161
C4	-1.032	-0.014	-0.327
C5	-0.321	1.248	0.177
C6	1.158	1.271	-0.202
N7	-2.444	-0.106	0.029
H8	2.928	0.024	-0.038
H9	1.889	0.009	1.389
H10	1.273	-1.304	-1.314
H11	1.678	-2.146	0.182
H12	-0.807	-2.153	-0.239
H13	-0.398	-1.316	1.262
H14	-0.984	-0.010	-1.432
H15	-0.421	1.285	1.278
H16	-0.834	2.143	-0.212
H17	1.643	2.173	0.201
H18	1.249	1.337	-1.301
H19	-2.928	0.730	-0.299
H20	-2.526	-0.074	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		1.5269	2.5264	2.9708	2.5215	1.5267	4.3281	1.1012	1.1046	2.1579	2.1717	3.4883	2.8093	3.3354	2.8060	3.4813	2.1731	2.1579	4.8908	4.4676
C2	1.5269		1.5267	2.5340	2.9386	2.5199	3.8055	2.1714	2.1592	1.1045	1.1010	2.1818	2.1613	2.7733	3.3477	3.9439	3.4787	2.8057	4.5586	4.0858
C3	2.5264	1.5267		1.5266	2.5101	2.9461	2.4378	3.4820	2.8146	2.1578	2.1680	1.1000	1.1064	2.1384	2.7841	3.4671	3.9479	3.3615	3.3285	2.6732
C4	2.9708	2.5340	1.5266		1.5330	2.5419	1.4589	3.9704	3.3876	2.8193	3.4855	2.1531	2.1499	1.1062	2.1534	2.1690	3.4953	2.8242	2.0368	2.0307
C5	2.5215	2.9386	2.5101	1.5330		1.5276	2.5216	3.4787	2.8086	3.3577	3.9390	3.4606	2.7847	2.1475	1.1062	1.1029	2.1717	2.1588	2.6994	2.7134
C6	1.5267	2.5199	2.9461	2.5419	1.5276		3.8629	2.1710	2.1585	2.8067	3.4775	3.9483	3.3552	2.7827	2.1645	2.1747	1.1011	1.1046	4.1224	4.1159
N7	4.3281	3.8055	2.4378	1.4589	2.5216	3.8629		5.3736	4.5425	4.1288	4.6014	2.6343	2.6773	2.0671	2.7548	2.7765	4.6826	4.1819	1.0204	1.0218
H8	1.1012	2.1714	3.4820	3.9704	3.4787	2.1710	5.3736		1.7655	2.4764	2.5141	4.3284	3.8144	4.1534	3.8126	4.3211	2.5151	2.4773	5.9037	5.5617
H9	1.1046	2.1592	2.8146	3.3876	2.8086	2.1585	4.5425	1.7655		3.0679	2.4795	3.8206	2.6461	4.0269	2.6409	3.8122	2.4809	3.0677	5.1544	4.4289
H10	2.1579	1.1045	2.1578	2.8193	3.3577	2.8067	4.1288	2.4764	3.0679		1.7638	2.4907	3.0706	2.6039	4.0360	4.1872	3.8109	2.6408	4.7759	4.6386
H11	2.1717	1.1010	2.1680	3.4855	3.9390	3.4775	4.6014	2.5141	2.4795	1.7638		2.5208	2.4836	3.7754	4.1690	4.9863	4.3195	3.8097	5.4513	4.7665
H12	3.4883	2.1818	1.1000	2.1531	3.4606	3.9483	2.6343	4.3284	3.8206	2.4907	2.5208		1.7670	2.4591	3.7781	4.2966	4.9917	4.1880	3.5797	2.9887
H13	2.8093	2.1613	1.1064	2.1499	2.7847	3.3552	2.6773	3.8144	2.6461	3.0706	2.4836	1.7670		3.0507	2.6010	3.7853	4.1792	4.0400	3.6085	2.4734
H14	3.3354	2.7733	2.1384	1.1062	2.1475	2.7827	2.0671	4.1534	4.0269	2.6039	3.7754	2.4591	3.0507		3.0565	2.4795	3.7867	2.6117	2.3684	2.9199
H15	2.8060	3.3477	2.7841	2.1534	1.1062	2.1645	2.7548	3.8126	2.6409	4.0360	4.1690	3.7781	2.6010	3.0565		1.7689	2.4916	3.0733	3.0132	2.5163
H16	3.4813	3.9439	3.4671	2.1690	1.1029	2.1747	2.7765	4.3211	3.8122	4.1872	4.9863	4.2966	3.7853	2.4795	1.7689		2.5115	2.4850	2.5273	3.0598
H17	2.1731	3.4787	3.9479	3.4953	2.1717	1.1011	4.6826	2.5151	2.4809	3.8109	4.3195	4.9917	4.1792	3.7867	2.4916	2.5115		1.7641	4.8191	4.8109
H18	2.1579	2.8057	3.3615	2.8242	2.1588	1.1046	4.1819	2.4773	3.0677	2.6408	3.8097	4.1880	4.0400	2.6117	3.0733	2.4850	1.7641		4.3381	4.6642
H19	4.8908	4.5586	3.3285	2.0368	2.6994	4.1224	1.0204	5.9037	5.1544	4.7759	5.4513	3.5797	3.6085	2.3684	3.0132	2.5273	4.8191	4.3381		1.6179
H20	4.4676	4.0858	2.6732	2.0307	2.7134	4.1159	1.0218	5.5617	4.4289	4.6386	4.7665	2.9887	2.4734	2.9199	2.5163	3.0598	4.8109	4.6642	1.6179

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.656	C1	C2	H10	109.129
C1	C2	H11	110.411	C1	C6	C5	111.296
C1	C6	H17	110.529	C1	C6	H18	109.142
C2	C1	C6	111.225	C2	C1	H8	110.377
C2	C1	H9	109.218	C2	C3	C4	112.184
C2	C3	H12	111.288	C2	C3	H13	109.291
C3	C2	H10	109.134	C3	C2	H11	110.139
C3	C4	C5	110.253	C3	C4	N7	109.458
C3	C4	H14	107.551	C4	C3	H12	109.034
C4	C3	H13	108.418	C4	C5	C6	112.306
C4	C5	H15	108.273	C4	C5	H16	109.673
C4	N7	H19	109.198	C4	N7	H20	108.604
C5	C4	N7	114.857	C5	C4	H14	107.827
C5	C6	H17	110.362	C5	C6	H18	109.147
C6	C1	H8	110.365	C6	C1	H9	109.184
C6	C5	H15	109.497	C6	C5	H16	110.489
N7	C4	H14	106.578	H8	C1	H9	106.337
H10	C2	H11	106.209	H12	C3	H13	106.423
H15	C5	H16	106.404	H17	C6	H18	106.219
H19	N7	H20	104.794

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.053
2	C	-0.050
3	C	-0.002
4	C	-0.081
5	C	-0.017
6	C	-0.052
7	N	-0.181
8	H	0.025
9	H	0.030
10	H	0.031
11	H	0.026
12	H	0.031
13	H	0.019
14	H	0.024
15	H	0.018
16	H	0.017
17	H	0.024
18	H	0.031
19	H	0.080
20	H	0.080

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

	x	y	z	Total
	0.426	1.023	0.446	1.194
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.103	-3.675	-1.529
y	-3.675	-45.925	-0.566
z	-1.529	-0.566	-44.162

Traceless
	x	y	z
x	-2.059	-3.675	-1.529
y	-3.675	-0.293	-0.566
z	-1.529	-0.566	2.352

Polar
3z²-r²	4.703
x²-y²	-1.178
xy	-3.675
xz	-1.529
yz	-0.566

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

	x	y	z
x	11.623	-0.202	-0.128
y	-0.202	10.686	-0.094
z	-0.128	-0.094	9.608

<r²> (average value of r²) Å²

<r²>	231.816
(<r²>)^1/2	15.226

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: mPW1PW91/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: mPW1PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)