CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G*

	hartrees
Energy at 0K	-251.029233
Energy at 298.15K	-251.042916
HF Energy	-250.184190
Nuclear repulsion energy	255.157418

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=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3497	3294	0.68
2	A	3185	3001	61.84
3	A	3163	2980	8.05
4	A	3125	2945	31.83
5	A	3108	2929	21.84
6	A	2995	2822	60.43
7	A	1719	1620	32.24
8	A	1585	1493	1.81
9	A	1562	1472	5.11
10	A	1457	1373	20.54
11	A	1376	1297	0.27
12	A	1352	1274	0.14
13	A	1286	1211	2.22
14	A	1238	1167	3.03
15	A	1159	1092	6.16
16	A	1094	1031	0.07
17	A	1025	966	20.90
18	A	950	895	69.05
19	A	926	873	24.81
20	A	907	854	32.06
21	A	788	743	1.39
22	A	553	521	2.79
23	A	481	453	11.35
24	A	194	183	1.48
25	A	3596	3388	0.13
26	A	3169	2986	5.85
27	A	3155	2973	21.11
28	A	3115	2935	29.06
29	A	3105	2926	24.24
30	A	1558	1468	2.40
31	A	1547	1457	0.47
32	A	1445	1361	1.62
33	A	1375	1295	0.36
34	A	1334	1257	0.08
35	A	1317	1241	1.52
36	A	1261	1189	0.12
37	A	1234	1163	0.68
38	A	1078	1016	0.10
39	A	1008	950	0.00
40	A	983	926	3.49
41	A	851	802	0.00
42	A	638	601	0.03
43	A	363	342	15.93
44	A	265	249	36.44
45	A	48	45	0.10

Unscaled Zero Point Vibrational Energy (zpe) 35584.8 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 33528.0 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=FULL/6-31G*

A	B	C
0.21426	0.10072	0.07539

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.021	1.888	0.000
C2	0.000	0.843	0.000
H3	1.033	1.240	0.000
H4	-0.891	2.490	0.813
H5	-0.891	2.490	-0.813
C6	0.661	-1.345	0.776
C7	0.661	-1.345	-0.776
C8	-0.150	-0.105	-1.184
C9	-0.150	-0.105	1.184
H10	0.235	-2.262	-1.191
H11	0.235	-2.262	1.191
H12	1.685	-1.274	1.157
H13	1.685	-1.274	-1.157
H14	-1.216	-0.343	-1.277
H15	-1.216	-0.343	1.277
H16	0.178	0.330	-2.134
H17	0.178	0.330	2.134

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4611	2.1541	1.0200	1.0200	3.7261	3.7261	2.4768	2.4768	4.4971	4.4971	4.3196	4.3196	2.5782	2.5782	2.9019	2.9019
C2	1.4611		1.1064	2.0411	2.0411	2.4138	2.4138	1.5245	1.5245	3.3346	3.3346	2.9426	2.9426	2.1252	2.1252	2.2022	2.2022
H3	2.1541	1.1064		2.4340	2.4340	2.7241	2.7241	2.1473	2.1473	3.7844	3.7844	2.8429	2.8429	3.0320	3.0320	2.4724	2.4724
H4	1.0200	2.0411	2.4340		1.6268	4.1367	4.4314	3.3574	2.7241	5.2791	4.8982	4.5733	4.9679	3.5355	2.8889	3.8072	2.7480
H5	1.0200	2.0411	2.4340	1.6268		4.4314	4.1367	2.7241	3.3574	4.8982	5.2791	4.9679	4.5733	2.8889	3.5355	2.7480	3.8072
C6	3.7261	2.4138	2.7241	4.1367	4.4314		1.5523	2.4567	1.5362	2.2124	1.0936	1.0946	2.1886	2.9564	2.1854	3.3923	2.2095
C7	3.7261	2.4138	2.7241	4.4314	4.1367	1.5523		1.5362	2.4567	1.0936	2.2124	2.1886	1.0946	2.1854	2.9564	2.2095	3.3923
C8	2.4768	1.5245	2.1473	3.3574	2.7241	2.4567	1.5362		2.3677	2.1911	3.2315	3.1955	2.1755	1.0958	2.6921	1.0956	3.3625
C9	2.4768	1.5245	2.1473	2.7241	3.3574	1.5362	2.4567	2.3677		3.2315	2.1911	2.1755	3.1955	2.6921	1.0958	3.3625	1.0956
H10	4.4971	3.3346	3.7844	5.2791	4.8982	2.2124	1.0936	2.1911	3.2315		2.3828	2.9315	1.7551	2.4073	3.4467	2.7591	4.2170
H11	4.4971	3.3346	3.7844	4.8982	5.2791	1.0936	2.2124	3.2315	2.1911	2.3828		1.7551	2.9315	3.4467	2.4073	4.2170	2.7591
H12	4.3196	2.9426	2.8429	4.5733	4.9679	1.0946	2.1886	3.1955	2.1755	2.9315	1.7551		2.3138	3.8990	3.0485	3.9589	2.4077
H13	4.3196	2.9426	2.8429	4.9679	4.5733	2.1886	1.0946	2.1755	3.1955	1.7551	2.9315	2.3138		3.0485	3.8990	2.4077	3.9589
H14	2.5782	2.1252	3.0320	3.5355	2.8889	2.9564	2.1854	1.0958	2.6921	2.4073	3.4467	3.8990	3.0485		2.5537	1.7696	3.7458
H15	2.5782	2.1252	3.0320	2.8889	3.5355	2.1854	2.9564	2.6921	1.0958	3.4467	2.4073	3.0485	3.8990	2.5537		3.7458	1.7696
H16	2.9019	2.2022	2.4724	3.8072	2.7480	3.3923	2.2095	1.0956	3.3625	2.7591	4.2170	3.9589	2.4077	1.7696	3.7458		4.2683
H17	2.9019	2.2022	2.4724	2.7480	3.8072	2.2095	3.3923	3.3625	1.0956	4.2170	2.7591	2.4077	3.9589	3.7458	1.7696	4.2683

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	113.341	N1	C2	C8	112.095
N1	C2	C9	112.095	C2	N1	H4	109.409
C2	N1	H5	109.409	C2	C8	C7	104.117
C2	C8	H14	107.262	C2	C8	H16	113.372
C2	C9	C6	104.117	C2	C9	H15	107.262
C2	C9	H17	113.372	H3	C2	C8	108.363
H3	C2	C9	108.363	H4	N1	H5	105.764
C6	C7	C8	105.390	C6	C7	H10	112.314
C6	C7	H13	110.357	C6	C9	H15	111.157
C6	C9	H17	113.115	C7	C6	C9	105.390
C7	C6	H11	112.314	C7	C6	H12	110.357
C7	C8	H14	111.157	C7	C8	H16	113.115
C8	C2	C9	101.894	C8	C7	H10	111.742
C8	C7	H13	110.442	C9	C6	H11	111.742
C9	C6	H12	110.442	H10	C7	H13	106.658
H11	C6	H12	106.658	H14	C8	H16	107.701
H15	C9	H17	107.701

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

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

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)