CCCBDB calculation results Page

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

Energy calculated at MP2/Def2TZVPP

	hartrees
Energy at 0K	-290.593970
Energy at 298.15K	-290.610386
HF Energy	-289.341935
Nuclear repulsion energy	331.768902

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 MP2/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3601	3427	1.01
2	A	3506	3336	0.42
3	A	3130	2978	41.69
4	A	3125	2974	33.74
5	A	3120	2969	30.12
6	A	3118	2967	39.91
7	A	3105	2955	44.46
8	A	3064	2915	47.40
9	A	3061	2913	13.84
10	A	3059	2910	34.29
11	A	3057	2908	16.26
12	A	3043	2895	16.36
13	A	3041	2893	7.48
14	A	1648	1568	28.22
15	A	1510	1436	1.82
16	A	1495	1422	13.21
17	A	1492	1420	5.03
18	A	1490	1417	1.05
19	A	1482	1410	0.68
20	A	1421	1352	4.59
21	A	1383	1316	0.99
22	A	1382	1315	3.72
23	A	1381	1314	1.85
24	A	1369	1303	0.27
25	A	1363	1297	0.72
26	A	1333	1269	0.38
27	A	1305	1242	0.58
28	A	1293	1230	1.18
29	A	1290	1228	2.29
30	A	1232	1173	3.34
31	A	1202	1144	1.15
32	A	1145	1090	8.43
33	A	1138	1083	4.25
34	A	1104	1051	1.50
35	A	1077	1024	0.28
36	A	1062	1011	3.63
37	A	1054	1003	0.04
38	A	995	947	1.48
39	A	948	902	20.32
40	A	912	868	40.22
41	A	900	856	10.79
42	A	872	830	92.78
43	A	865	823	1.01
44	A	799	761	4.17
45	A	796	757	1.73
46	A	551	524	1.07
47	A	461	439	1.06
48	A	448	426	2.20
49	A	405	385	0.16
50	A	340	324	8.00
51	A	337	320	4.71
52	A	253	241	25.93
53	A	224	213	10.98
54	A	161	154	0.46

Unscaled Zero Point Vibrational Energy (zpe) 41473.4 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 39462.0 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 MP2/Def2TZVPP

A	B	C
0.14370	0.07429	0.05404

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

Geometric Data calculated at MP2/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.868	0.013	0.293
C2	1.175	-1.245	-0.220
C3	-0.302	-1.257	0.163
C4	-1.022	-0.011	-0.332
C5	-0.318	1.242	0.182
C6	1.156	1.265	-0.209
N7	-2.438	-0.103	0.028
H8	2.914	0.022	-0.016
H9	1.858	0.009	1.386
H10	1.262	-1.283	-1.309
H11	1.670	-2.136	0.167
H12	-0.804	-2.139	-0.232
H13	-0.393	-1.297	1.254
H14	-0.973	-0.005	-1.426
H15	-0.407	1.261	1.274
H16	-0.831	2.130	-0.195
H17	1.637	2.162	0.184
H18	1.239	1.313	-1.298
H19	-2.924	0.728	-0.291
H20	-2.518	-0.091	1.040

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		1.5247	2.5169	2.9566	2.5101	1.5245	4.3155	1.0909	1.0938	2.1475	2.1621	3.4710	2.7839	3.3203	2.7742	3.4642	2.1635	2.1484	4.8797	4.4499
C2	1.5247		1.5251	2.5219	2.9284	2.5098	3.7972	2.1612	2.1488	1.0936	1.0908	2.1720	2.1522	2.7580	3.3188	3.9260	3.4614	2.7766	4.5493	4.0687
C3	2.5169	1.5251		1.5216	2.4991	2.9364	2.4320	3.4651	2.7860	2.1479	2.1587	1.0899	1.0959	2.1314	2.7543	3.4468	3.9303	3.3333	3.3200	2.6535
C4	2.9566	2.5219	1.5216		1.5271	2.5279	1.4642	3.9489	3.3539	2.7912	3.4658	2.1414	2.1367	1.0949	2.1396	2.1547	3.4733	2.7926	2.0409	2.0314
C5	2.5101	2.9284	2.4991	1.5271		1.5257	2.5156	3.4605	2.7760	3.3318	3.9201	3.4414	2.7571	2.1383	1.0955	1.0926	2.1613	2.1498	2.6980	2.7112
C6	1.5245	2.5098	2.9364	2.5279	1.5257		3.8534	2.1613	2.1480	2.7776	3.4603	3.9287	3.3321	2.7623	2.1549	2.1673	1.0908	1.0938	4.1164	4.1105
N7	4.3155	3.7972	2.4320	1.4642	2.5156	3.8534		5.3538	4.5071	4.1080	4.5858	2.6237	2.6669	2.0666	2.7456	2.7609	4.6655	4.1576	1.0142	1.0149
H8	1.0909	2.1612	3.4651	3.9489	3.4605	2.1613	5.3538		1.7553	2.4705	2.4978	4.3063	3.7797	4.1352	3.7723	4.3011	2.4994	2.4734	5.8869	5.5346
H9	1.0938	2.1488	2.7860	3.3539	2.7760	2.1480	4.5071	1.7553		3.0478	2.4745	3.7845	2.6054	3.9907	2.5908	3.7722	2.4757	3.0480	5.1184	4.3906
H10	2.1475	1.0936	2.1479	2.7912	3.3318	2.7776	4.1080	2.4705	3.0478		1.7532	2.4828	3.0513	2.5779	3.9918	4.1562	3.7732	2.5963	4.7546	4.6077
H11	2.1621	1.0908	2.1587	3.4658	3.9201	3.4603	4.5858	2.4978	2.4745	1.7532		2.5063	2.4779	3.7507	4.1331	4.9586	4.2981	3.7724	5.4330	4.7417
H12	3.4710	2.1720	1.0899	2.1414	3.4414	3.9287	2.6237	4.3063	3.7845	2.4828	2.5063		1.7575	2.4513	3.7404	4.2700	4.9635	4.1508	3.5661	2.9584
H13	2.7839	2.1522	1.0959	2.1367	2.7571	3.3321	2.6669	3.7797	2.6054	3.0513	2.4779	1.7575		3.0315	2.5582	3.7468	4.1510	3.9985	3.5911	2.4530
H14	3.3203	2.7580	2.1314	1.0949	2.1383	2.7623	2.0666	4.1352	3.9907	2.5779	3.7507	2.4513	3.0315		3.0356	2.4690	3.7556	2.5781	2.3728	2.9112
H15	2.7742	3.3188	2.7543	2.1396	1.0955	2.1549	2.7456	3.7723	2.5908	3.9918	4.1331	3.7404	2.5582	3.0356		1.7587	2.4864	3.0544	3.0115	2.5173
H16	3.4642	3.9260	3.4468	2.1547	1.0926	2.1673	2.7609	4.3011	3.7722	4.1562	4.9586	4.2700	3.7468	2.4690	1.7587		2.4975	2.4835	2.5217	3.0504
H17	2.1635	3.4614	3.9303	3.4733	2.1613	1.0908	4.6655	2.4994	2.4757	3.7732	4.2981	4.9635	4.1510	3.7556	2.4864	2.4975		1.7538	4.8054	4.8037
H18	2.1484	2.7766	3.3333	2.7926	2.1498	1.0938	4.1576	2.4734	3.0480	2.5963	3.7724	4.1508	3.9985	2.5781	3.0544	2.4835	1.7538		4.3226	4.6422
H19	4.8797	4.5493	3.3200	2.0409	2.6980	4.1164	1.0142	5.8869	5.1184	4.7546	5.4330	3.5661	3.5911	2.3728	3.0115	2.5217	4.8054	4.3226		1.6147
H20	4.4499	4.0687	2.6535	2.0314	2.7112	4.1105	1.0149	5.5346	4.3906	4.6077	4.7417	2.9584	2.4530	2.9112	2.5173	3.0504	4.8037	4.6422	1.6147

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.230	C1	C2	H10	109.099
C1	C2	H11	110.419	C1	C6	C5	110.757
C1	C6	H17	110.539	C1	C6	H18	109.170
C2	C1	C6	110.794	C2	C1	H8	110.340
C2	C1	H9	109.190	C2	C3	C4	111.735
C2	C3	H12	111.223	C2	C3	H13	109.305
C3	C2	H10	109.097	C3	C2	H11	110.118
C3	C4	C5	110.116	C3	C4	N7	109.063
C3	C4	H14	107.981	C4	C3	H12	109.044
C4	C3	H13	108.340	C4	C5	C6	111.798
C4	C5	H15	108.216	C4	C5	H16	109.553
C4	N7	H19	109.533	C4	N7	H20	108.698
C5	C4	N7	114.471	C5	C4	H14	108.143
C5	C6	H17	110.278	C5	C6	H18	109.199
C6	C1	H8	110.363	C6	C1	H9	109.135
C6	C5	H15	109.500	C6	C5	H16	110.647
N7	C4	H14	106.829	H8	C1	H9	106.925
H10	C2	H11	106.760	H12	C3	H13	107.041
H15	C5	H16	106.978	H17	C6	H18	106.800
H19	N7	H20	105.456

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: MP2/Def2TZVPP

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: MP2/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)