CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-291.182489
Energy at 298.15K	-291.198870
HF Energy	-291.182489
Nuclear repulsion energy	330.270474

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3564	3431	1.30
2	A	3484	3354	4.34
3	A	3086	2970	48.98
4	A	3073	2958	88.18
5	A	3067	2953	51.03
6	A	3066	2951	58.90
7	A	3052	2939	71.71
8	A	3022	2909	73.17
9	A	3018	2905	11.98
10	A	3015	2902	32.90
11	A	3013	2900	20.40
12	A	2999	2887	18.47
13	A	2997	2885	9.07
14	A	1709	1645	36.72
15	A	1514	1457	2.78
16	A	1500	1444	16.66
17	A	1494	1439	6.53
18	A	1492	1437	1.58
19	A	1485	1430	0.84
20	A	1433	1379	4.57
21	A	1389	1337	2.03
22	A	1385	1333	0.96
23	A	1381	1330	4.08
24	A	1374	1323	0.64
25	A	1368	1317	0.67
26	A	1336	1286	0.64
27	A	1310	1261	1.10
28	A	1294	1246	2.55
29	A	1291	1242	1.96
30	A	1232	1186	4.08
31	A	1205	1160	1.49
32	A	1139	1097	7.57
33	A	1126	1084	7.19
34	A	1099	1058	0.69
35	A	1081	1040	0.48
36	A	1056	1016	7.39
37	A	1044	1005	0.97
38	A	990	953	2.11
39	A	941	906	36.65
40	A	912	878	65.65
41	A	892	858	22.50
42	A	872	840	77.01
43	A	858	826	3.03
44	A	791	761	0.32
45	A	789	759	2.71
46	A	550	530	1.56
47	A	457	440	1.09
48	A	449	432	2.20
49	A	404	389	0.13
50	A	341	329	14.59
51	A	330	318	1.42
52	A	257	248	33.44
53	A	226	218	9.57
54	A	159	153	0.30

Unscaled Zero Point Vibrational Energy (zpe) 41203.3 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 39666.4 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 B3PW91/6-311G*

A	B	C
0.14241	0.07356	0.05342

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.879	0.011	0.285
C2	1.178	-1.252	-0.215
C3	-0.305	-1.263	0.160
C4	-1.032	-0.011	-0.326
C5	-0.318	1.251	0.178
C6	1.164	1.271	-0.202
N7	-2.447	-0.101	0.032
H8	2.926	0.019	-0.039
H9	1.896	0.006	1.384
H10	1.274	-1.310	-1.308
H11	1.673	-2.145	0.182
H12	-0.809	-2.147	-0.244
H13	-0.402	-1.323	1.255
H14	-0.991	-0.008	-1.426
H15	-0.418	1.292	1.273
H16	-0.827	2.143	-0.212
H17	1.648	2.167	0.202
H18	1.256	1.340	-1.295
H19	-2.944	0.712	-0.318
H20	-2.540	-0.076	1.044

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		1.5288	2.5313	2.9748	2.5252	1.5285	4.3348	1.0959	1.0988	2.1560	2.1690	3.4870	2.8152	3.3406	2.8089	3.4797	2.1702	2.1562	4.9104	4.4849
C2	1.5288		1.5291	2.5370	2.9424	2.5233	3.8112	2.1685	2.1575	1.0987	1.0957	2.1788	2.1592	2.7774	3.3510	3.9422	3.4767	2.8091	4.5668	4.0981
C3	2.5313	1.5291		1.5277	2.5145	2.9514	2.4408	3.4813	2.8198	2.1561	2.1652	1.0944	1.1008	2.1356	2.7889	3.4657	3.9476	3.3660	3.3313	2.6817
C4	2.9748	2.5370	1.5277		1.5354	2.5461	1.4623	3.9689	3.3912	2.8227	3.4828	2.1487	2.1492	1.1000	2.1524	2.1669	3.4942	2.8286	2.0438	2.0390
C5	2.5252	2.9424	2.5145	1.5354		1.5301	2.5260	3.4772	2.8121	3.3615	3.9371	3.4587	2.7919	2.1466	1.1004	1.0975	2.1693	2.1577	2.7254	2.7292
C6	1.5285	2.5233	2.9514	2.5461	1.5301		3.8698	2.1682	2.1566	2.8100	3.4756	3.9464	3.3625	2.7882	2.1627	2.1726	1.0959	1.0988	4.1467	4.1337
N7	4.3348	3.8112	2.4408	1.4623	2.5260	3.8698		5.3748	4.5498	4.1355	4.6016	2.6354	2.6776	2.0630	2.7560	2.7786	4.6843	4.1895	1.0156	1.0166
H8	1.0959	2.1685	3.4813	3.9689	3.4772	2.1682	5.3748		1.7559	2.4711	2.5106	4.3219	3.8146	4.1549	3.8106	4.3152	2.5117	2.4722	5.9171	5.5734
H9	1.0988	2.1575	2.8198	3.3912	2.8121	2.1566	4.5498	1.7559		3.0599	2.4746	3.8209	2.6583	4.0280	2.6493	3.8107	2.4757	3.0598	5.1786	4.4503
H10	2.1560	1.0987	2.1561	2.8227	3.3615	2.8100	4.1355	2.4711	3.0599		1.7540	2.4838	3.0623	2.6144	4.0359	4.1872	3.8093	2.6499	4.7808	4.6481
H11	2.1690	1.0957	2.1652	3.4828	3.9371	3.4756	4.6016	2.5106	2.4746	1.7540		2.5176	2.4766	3.7742	4.1681	4.9788	4.3131	3.8082	5.4524	4.7727
H12	3.4870	2.1788	1.0944	2.1487	3.4587	3.9464	2.6354	4.3219	3.8209	2.4838	2.5176		1.7577	2.4502	3.7781	4.2896	4.9844	4.1863	3.5692	2.9913
H13	2.8152	2.1592	1.1008	2.1492	2.7919	3.3625	2.6776	3.8146	2.6583	3.0623	2.4766	1.7577		3.0432	2.6148	3.7872	4.1828	4.0428	3.6163	2.4845
H14	3.3406	2.7774	2.1356	1.1000	2.1466	2.7882	2.0630	4.1549	4.0280	2.6144	3.7742	2.4502	3.0432		3.0494	2.4753	3.7872	2.6234	2.3581	2.9168
H15	2.8089	3.3510	2.7889	2.1524	1.1004	2.1627	2.7560	3.8106	2.6493	4.0359	4.1681	3.7781	2.6148	3.0494		1.7592	2.4861	3.0655	3.0407	2.5350
H16	3.4797	3.9422	3.4657	2.1669	1.0975	2.1726	2.7786	4.3152	3.8107	4.1872	4.9788	4.2896	3.7872	2.4753	1.7592		2.5086	2.4809	2.5572	3.0717
H17	2.1702	3.4767	3.9476	3.4942	2.1693	1.0959	4.6843	2.5117	2.4757	3.8093	4.3131	4.9844	4.1828	3.7872	2.4861	2.5086		1.7546	4.8444	4.8251
H18	2.1562	2.8091	3.3660	2.8286	2.1577	1.0988	4.1895	2.4722	3.0598	2.6499	3.8082	4.1863	4.0428	2.6234	3.0655	2.4809	1.7546		4.3573	4.6786
H19	4.9104	4.5668	3.3313	2.0438	2.7254	4.1467	1.0156	5.9171	5.1786	4.7808	5.4524	3.5692	3.6163	2.3581	3.0407	2.5572	4.8444	4.3573		1.6248
H20	4.4849	4.0981	2.6817	2.0390	2.7292	4.1337	1.0166	5.5734	4.4503	4.6481	4.7727	2.9913	2.4845	2.9168	2.5350	3.0717	4.8251	4.6786	1.6248

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.744	C1	C2	H10	109.185
C1	C2	H11	110.375	C1	C6	C5	111.303
C1	C6	H17	110.487	C1	C6	H18	109.214
C2	C1	C6	111.244	C2	C1	H8	110.328
C2	C1	H9	109.291	C2	C3	C4	112.186
C2	C3	H12	111.219	C2	C3	H13	109.297
C3	C2	H10	109.174	C3	C2	H11	110.063
C3	C4	C5	110.344	C3	C4	N7	109.417
C3	C4	H14	107.613	C4	C3	H12	108.936
C4	C3	H13	108.611	C4	C5	C6	112.315
C4	C5	H15	108.359	C4	C5	H16	109.649
C4	N7	H19	109.826	C4	N7	H20	109.365
C5	C4	N7	114.818	C5	C4	H14	107.940
C5	C6	H17	110.308	C5	C6	H18	109.223
C6	C1	H8	110.324	C6	C1	H9	109.250
C6	C5	H15	109.519	C6	C5	H16	110.464
N7	C4	H14	106.392	H8	C1	H9	106.269
H10	C2	H11	106.131	H12	C3	H13	106.394
H15	C5	H16	106.336	H17	C6	H18	106.160
H19	N7	H20	106.172

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.427
2	C	-0.434
3	C	-0.413
4	C	-0.100
5	C	-0.420
6	C	-0.432
7	N	-0.743
8	H	0.220
9	H	0.211
10	H	0.212
11	H	0.221
12	H	0.234
13	H	0.197
14	H	0.210
15	H	0.196
16	H	0.208
17	H	0.220
18	H	0.212
19	H	0.316
20	H	0.310

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

	x	y	z	Total
	0.505	1.141	0.470	1.333
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.808	-4.119	-1.601
y	-4.119	-46.450	-0.699
z	-1.601	-0.699	-44.310

Traceless
	x	y	z
x	-2.428	-4.119	-1.601
y	-4.119	-0.391	-0.699
z	-1.601	-0.699	2.819

Polar
3z²-r²	5.638
x²-y²	-1.359
xy	-4.119
xz	-1.601
yz	-0.699

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

	x	y	z
x	11.812	-0.161	-0.114
y	-0.161	10.867	-0.088
z	-0.114	-0.088	9.784

<r²> (average value of r²) Å²

<r²>	232.582
(<r²>)^1/2	15.251

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: B3PW91/6-311G*

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: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)