CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-43.974459
Energy at 298.15K	-43.988667
HF Energy	-43.416690
Nuclear repulsion energy	139.962408

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3435	3353	4.35
2	A	3072	2999	130.49
3	A	3048	2975	4.51
4	A	3001	2929	33.30
5	A	2982	2911	59.32
6	A	2886	2817	80.52
7	A	1717	1676	40.80
8	A	1539	1502	2.96
9	A	1520	1483	4.66
10	A	1404	1370	18.72
11	A	1347	1314	2.43
12	A	1319	1287	2.34
13	A	1249	1219	3.62
14	A	1197	1168	0.28
15	A	1115	1088	9.55
16	A	1050	1024	0.40
17	A	984	960	3.84
18	A	890	869	3.92
19	A	860	839	6.25
20	A	783	764	174.89
21	A	762	743	4.96
22	A	528	515	4.41
23	A	442	431	14.34
24	A	158	154	0.86
25	A	3568	3482	0.05
26	A	3056	2982	15.27
27	A	3033	2960	18.90
28	A	2986	2914	103.51
29	A	2976	2905	0.89
30	A	1518	1481	2.70
31	A	1504	1468	1.84
32	A	1410	1376	3.91
33	A	1348	1315	0.25
34	A	1310	1278	0.95
35	A	1273	1242	0.29
36	A	1216	1187	0.51
37	A	1192	1163	0.81
38	A	1036	1011	0.28
39	A	975	951	0.00
40	A	930	908	5.06
41	A	821	801	0.01
42	A	612	597	0.01
43	A	338	330	8.38
44	A	192	188	45.98

Unscaled Zero Point Vibrational Energy (zpe) 34288.4 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 33465.4 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 MP2/CEP-121G

A	B	C
0.20378	0.09604	0.07154

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

Geometric Data calculated at MP2/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.076	1.905	0.000
C2	0.000	0.861	0.000
H3	1.025	1.300	0.000
H4	-1.066	2.488	0.842
H5	-1.066	2.488	-0.842
C6	0.684	-1.389	0.796
C7	0.684	-1.389	-0.796
C8	-0.124	-0.104	-1.224
C9	-0.124	-0.104	1.224
H10	0.221	-2.306	-1.201
H11	0.221	-2.306	1.201
H12	1.719	-1.343	1.180
H13	1.719	-1.343	-1.180
H14	-1.196	-0.338	-1.360
H15	-1.196	-0.338	1.360
H16	0.261	0.337	-2.161
H17	0.261	0.337	2.161

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4998	2.1870	1.0241	1.0241	3.8191	3.8191	2.5381	2.5381	4.5671	4.5671	4.4445	4.4445	2.6265	2.6265	2.9864	2.9864
C2	1.4998		1.1156	2.1197	2.1197	2.4826	2.4826	1.5633	1.5633	3.3937	3.3937	3.0334	3.0334	2.1718	2.1718	2.2389	2.2389
H3	2.1870	1.1156		2.5481	2.5481	2.8254	2.8254	2.1888	2.1888	3.8847	3.8847	2.9762	2.9762	3.0768	3.0768	2.4866	2.4866
H4	1.0241	2.1197	2.5481		1.6843	4.2540	4.5582	3.4458	2.7841	5.3674	4.9763	4.7476	5.1494	3.5854	2.8763	3.9251	2.8508
H5	1.0241	2.1197	2.5481	1.6843		4.5582	4.2540	2.7841	3.4458	4.9763	5.3674	5.1494	4.7476	2.8763	3.5854	2.8508	3.9251
C6	3.8191	2.4826	2.8254	4.2540	4.5582		1.5916	2.5264	1.5772	2.2453	1.1037	1.1049	2.2312	3.0471	2.2260	3.4498	2.2410
C7	3.8191	2.4826	2.8254	4.5582	4.2540	1.5916		1.5772	2.5264	1.1037	2.2453	2.2312	1.1049	2.2260	3.0471	2.2410	3.4498
C8	2.5381	1.5633	2.1888	3.4458	2.7841	2.5264	1.5772		2.4475	2.2285	3.2933	3.2724	2.2206	1.1052	2.8070	1.1050	3.4350
C9	2.5381	1.5633	2.1888	2.7841	3.4458	1.5772	2.5264	2.4475		3.2933	2.2285	2.2206	3.2724	2.8070	1.1052	3.4350	1.1050
H10	4.5671	3.3937	3.8847	5.3674	4.9763	2.2453	1.1037	2.2285	3.2933		2.4023	2.9734	1.7806	2.4295	3.5266	2.8116	4.2764
H11	4.5671	3.3937	3.8847	4.9763	5.3674	1.1037	2.2453	3.2933	2.2285	2.4023		1.7806	2.9734	3.5266	2.4295	4.2764	2.8116
H12	4.4445	3.0334	2.9762	4.7476	5.1494	1.1049	2.2312	3.2724	2.2206	2.9734	1.7806		2.3607	3.9943	3.0876	4.0138	2.4305
H13	4.4445	3.0334	2.9762	5.1494	4.7476	2.2312	1.1049	2.2206	3.2724	1.7806	2.9734	2.3607		3.0876	3.9943	2.4305	4.0138
H14	2.6265	2.1718	3.0768	3.5854	2.8763	3.0471	2.2260	1.1052	2.8070	2.4295	3.5266	3.9943	3.0876		2.7203	1.7939	3.8698
H15	2.6265	2.1718	3.0768	2.8763	3.5854	2.2260	3.0471	2.8070	1.1052	3.5266	2.4295	3.0876	3.9943	2.7203		3.8698	1.7939
H16	2.9864	2.2389	2.4866	3.9251	2.8508	3.4498	2.2410	1.1050	3.4350	2.8116	4.2764	4.0138	2.4305	1.7939	3.8698		4.3221
H17	2.9864	2.2389	2.4866	2.8508	3.9251	2.2410	3.4498	3.4350	1.1050	4.2764	2.8116	2.4305	4.0138	3.8698	1.7939	4.3221

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	112.655	N1	C2	C8	111.897
N1	C2	C9	111.897	C2	N1	H4	112.883
C2	N1	H5	112.883	C2	C8	C7	104.471
C2	C8	H14	107.717	C2	C8	H16	112.965
C2	C9	C6	104.471	C2	C9	H15	107.717
C2	C9	H17	112.965	H3	C2	C8	108.423
H3	C2	C9	108.423	H4	N1	H5	110.636
C6	C7	C8	105.743	C6	C7	H10	111.546
C6	C7	H13	110.365	C6	C9	H15	110.941
C6	C9	H17	112.139	C7	C6	C9	105.743
C7	C6	H11	111.546	C7	C6	H12	110.365
C7	C8	H14	110.941	C7	C8	H16	112.139
C8	C2	C9	103.038	C8	C7	H10	111.232
C8	C7	H13	110.541	C9	C6	H11	111.232
C9	C6	H12	110.541	H10	C7	H13	107.454
H11	C6	H12	107.454	H14	C8	H16	108.512
H15	C9	H17	108.512

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: MP2/CEP-121G

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 C5H11N (Cyclopentanamine)

using model chemistry: MP2/CEP-121G

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)