CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G**

	hartrees
Energy at 0K	-251.093855
Energy at 298.15K	-251.107512
HF Energy	-250.205756
Nuclear repulsion energy	255.272448

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 MP2/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3556	3330	1.01
2	A	3213	3009	66.04
3	A	3192	2989	8.25
4	A	3151	2951	33.69
5	A	3133	2934	24.26
6	A	3021	2829	61.29
7	A	1691	1584	27.06
8	A	1576	1476	1.36
9	A	1554	1455	3.86
10	A	1453	1361	20.41
11	A	1373	1285	1.00
12	A	1349	1263	0.58
13	A	1282	1200	1.95
14	A	1234	1155	2.32
15	A	1157	1083	6.64
16	A	1090	1020	0.08
17	A	1018	953	15.70
18	A	941	881	43.31
19	A	920	862	27.96
20	A	901	843	51.70
21	A	782	732	0.97
22	A	550	515	3.02
23	A	474	444	10.09
24	A	191	179	1.31
25	A	3656	3424	0.05
26	A	3198	2995	6.35
27	A	3184	2982	20.92
28	A	3140	2940	32.07
29	A	3129	2931	25.04
30	A	1549	1451	1.22
31	A	1538	1440	0.16
32	A	1439	1348	2.16
33	A	1371	1284	0.09
34	A	1330	1245	0.09
35	A	1314	1230	1.54
36	A	1257	1177	0.02
37	A	1229	1151	0.52
38	A	1074	1005	0.03
39	A	1002	938	0.02
40	A	978	916	2.96
41	A	846	792	0.00
42	A	635	595	0.01
43	A	363	340	15.08
44	A	258	241	33.32
45	A	43	40	0.09

Unscaled Zero Point Vibrational Energy (zpe) 35663.7 cm^-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 33399.1 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 MP2/6-31G**

A	B	C
0.21434	0.10070	0.07535

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

Geometric Data calculated at MP2/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.019	1.891	0.000
C2	0.000	0.844	0.000
H3	1.031	1.236	0.000
H4	-0.885	2.490	0.809
H5	-0.885	2.490	-0.809
C6	0.659	-1.346	0.776
C7	0.659	-1.346	-0.776
C8	-0.149	-0.105	-1.185
C9	-0.149	-0.105	1.185
H10	0.232	-2.260	-1.190
H11	0.232	-2.260	1.190
H12	1.680	-1.277	1.155
H13	1.680	-1.277	-1.155
H14	-1.211	-0.342	-1.279
H15	-1.211	-0.342	1.279
H16	0.181	0.328	-2.131
H17	0.181	0.328	2.131

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4610	2.1521	1.0156	1.0156	3.7281	3.7281	2.4788	2.4788	4.4952	4.4952	4.3187	4.3187	2.5802	2.5802	2.9020	2.9020
C2	1.4610		1.1025	2.0361	2.0361	2.4157	2.4157	1.5258	1.5258	3.3321	3.3321	2.9416	2.9416	2.1236	2.1236	2.1998	2.1998
H3	2.1521	1.1025		2.4284	2.4284	2.7219	2.7219	2.1437	2.1437	3.7778	3.7778	2.8404	2.8404	3.0252	3.0252	2.4671	2.4671
H4	1.0156	2.0361	2.4284		1.6183	4.1353	4.4287	3.3543	2.7231	5.2724	4.8937	4.5699	4.9619	3.5333	2.8889	3.8014	2.7484
H5	1.0156	2.0361	2.4284	1.6183		4.4287	4.1353	2.7231	3.3543	4.8937	5.2724	4.9619	4.5699	2.8889	3.5333	2.7484	3.8014
C6	3.7281	2.4157	2.7219	4.1353	4.4287		1.5528	2.4581	1.5368	2.2095	1.0896	1.0907	2.1853	2.9547	2.1816	3.3891	2.2064
C7	3.7281	2.4157	2.7219	4.4287	4.1353	1.5528		1.5368	2.4581	1.0896	2.2095	2.1853	1.0907	2.1816	2.9547	2.2064	3.3891
C8	2.4788	1.5258	2.1437	3.3543	2.7231	2.4581	1.5368		2.3704	2.1881	3.2292	3.1927	2.1725	1.0921	2.6933	1.0914	3.3605
C9	2.4788	1.5258	2.1437	2.7231	3.3543	1.5368	2.4581	2.3704		3.2292	2.1881	2.1725	3.1927	2.6933	1.0921	3.3605	1.0914
H10	4.4952	3.3321	3.7778	5.2724	4.8937	2.2095	1.0896	2.1881	3.2292		2.3793	2.9254	1.7503	2.4016	3.4427	2.7544	4.2103
H11	4.4952	3.3321	3.7778	4.8937	5.2724	1.0896	2.2095	3.2292	2.1881	2.3793		1.7503	2.9254	3.4427	2.4016	4.2103	2.7544
H12	4.3187	2.9416	2.8404	4.5699	4.9619	1.0907	2.1853	3.1927	2.1725	2.9254	1.7503		2.3092	3.8927	3.0410	3.9520	2.4035
H13	4.3187	2.9416	2.8404	4.9619	4.5699	2.1853	1.0907	2.1725	3.1927	1.7503	2.9254	2.3092		3.0410	3.8927	2.4035	3.9520
H14	2.5802	2.1236	3.0252	3.5333	2.8889	2.9547	2.1816	1.0921	2.6933	2.4016	3.4427	3.8927	3.0410		2.5571	1.7647	3.7432
H15	2.5802	2.1236	3.0252	2.8889	3.5333	2.1816	2.9547	2.6933	1.0921	3.4427	2.4016	3.0410	3.8927	2.5571		3.7432	1.7647
H16	2.9020	2.1998	2.4671	3.8014	2.7484	3.3891	2.2064	1.0914	3.3605	2.7544	4.2103	3.9520	2.4035	1.7647	3.7432		4.2617
H17	2.9020	2.1998	2.4671	2.7484	3.8014	2.2064	3.3891	3.3605	1.0914	4.2103	2.7544	2.4035	3.9520	3.7432	1.7647	4.2617

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	113.437	N1	C2	C8	112.165
N1	C2	C9	112.165	C2	N1	H4	109.283
C2	N1	H5	109.283	C2	C8	C7	104.143
C2	C8	H14	107.263	C2	C8	H16	113.348
C2	C9	C6	104.143	C2	C9	H15	107.263
C2	C9	H17	113.348	H3	C2	C8	108.218
H3	C2	C9	108.218	H4	N1	H5	105.641
C6	C7	C8	105.426	C6	C7	H10	112.286
C6	C7	H13	110.288	C6	C9	H15	111.037
C6	C9	H17	113.088	C7	C6	C9	105.426
C7	C6	H11	112.286	C7	C6	H12	110.288
C7	C8	H14	111.037	C7	C8	H16	113.088
C8	C2	C9	101.930	C8	C7	H10	111.708
C8	C7	H13	110.398	C9	C6	H11	111.708
C9	C6	H12	110.398	H10	C7	H13	106.791
H11	C6	H12	106.791	H14	C8	H16	107.835
H15	C9	H17	107.835

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: MP2/6-31G**

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: MP2/6-31G**

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)