CCCBDB calculation results Page

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

Energy calculated at B1B95/CEP-31G

	hartrees
Energy at 0K	-44.624648
Energy at 298.15K	-44.637977
Nuclear repulsion energy	141.488060

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 B1B95/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3588	3435	0.44
2	A	3163	3029	176.52
3	A	3137	3004	7.26
4	A	3097	2965	36.46
5	A	3076	2945	55.83
6	A	2952	2826	106.77
7	A	1678	1607	49.49
8	A	1526	1461	3.73
9	A	1508	1443	9.08
10	A	1402	1342	35.69
11	A	1339	1282	0.51
12	A	1308	1252	0.28
13	A	1244	1191	3.06
14	A	1198	1147	1.79
15	A	1160	1110	9.58
16	A	1092	1046	0.06
17	A	987	946	4.66
18	A	918	879	2.74
19	A	892	854	0.16
20	A	764	732	11.32
21	A	602	576	232.84
22	A	532	510	13.95
23	A	451	432	23.60
24	A	181	174	0.80
25	A	3720	3562	1.23
26	A	3144	3010	13.98
27	A	3117	2985	18.42
28	A	3081	2950	102.15
29	A	3070	2940	15.44
30	A	1504	1440	9.60
31	A	1494	1430	0.09
32	A	1386	1327	1.16
33	A	1338	1281	2.00
34	A	1310	1255	0.22
35	A	1269	1215	0.40
36	A	1208	1157	2.25
37	A	1179	1129	0.30
38	A	1044	1000	2.82
39	A	967	926	0.39
40	A	949	908	5.47
41	A	819	784	0.64
42	A	623	597	0.18
43	A	345	330	11.16
44	A	218	209	39.86
45	A	47	45	0.01

Unscaled Zero Point Vibrational Energy (zpe) 34811.9 cm^-1
Scaled (by 0.9575) Zero Point Vibrational Energy (zpe) 33332.4 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 B1B95/CEP-31G

A	B	C
0.20959	0.09827	0.07350

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

Geometric Data calculated at B1B95/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.193	2.159	0.000
C2	0.476	0.717	0.000
H3	1.566	0.489	0.000
H4	0.459	2.656	0.847
H5	0.459	2.656	-0.847
C6	-0.179	-1.508	0.785
C7	-0.179	-1.508	-0.785
C8	-0.179	-0.008	-1.199
C9	-0.179	-0.008	1.199
H10	-1.048	-2.041	-1.199
H11	-1.048	-2.041	1.199
H12	0.720	-2.017	1.169
H13	0.720	-2.017	-1.169
H14	-1.208	0.377	-1.297
H15	-1.208	0.377	1.297
H16	0.342	0.169	-2.154
H17	0.342	0.169	2.154

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4698	2.1629	1.0170	1.0170	3.7688	3.7688	2.5047	2.5047	4.5414	4.5414	4.3687	4.3687	2.6116	2.6116	2.9363	2.9363
C2	1.4698		1.1138	2.1157	2.1157	2.4488	2.4488	1.5470	1.5470	3.3722	3.3722	2.9834	2.9834	2.1526	2.1526	2.2265	2.2265
H3	2.1629	1.1138		2.5769	2.5769	2.7658	2.7658	2.1752	2.1752	3.8310	3.8310	2.8916	2.8916	3.0645	3.0645	2.4980	2.4980
H4	1.0170	2.1157	2.5769		1.6935	4.2129	4.5174	3.4188	2.7618	5.3405	4.9457	4.6911	5.0957	3.5449	2.8591	3.8988	2.8116
H5	1.0170	2.1157	2.5769	1.6935		4.5174	4.2129	2.7618	3.4188	4.9457	5.3405	5.0957	4.6911	2.8591	3.5449	2.8116	3.8988
C6	3.7688	2.4488	2.7658	4.2129	4.5174		1.5695	2.4870	1.5561	2.2305	1.1007	1.1023	2.2103	2.9905	2.2075	3.4236	2.2270
C7	3.7688	2.4488	2.7658	4.5174	4.2129	1.5695		1.5561	2.4870	1.1007	2.2305	2.2103	1.1023	2.2075	2.9905	2.2270	3.4236
C8	2.5047	1.5470	2.1752	3.4188	2.7618	2.4870	1.5561		2.3980	2.2114	3.2619	3.2330	2.2010	1.1027	2.7267	1.1023	3.3978
C9	2.5047	1.5470	2.1752	2.7618	3.4188	1.5561	2.4870	2.3980		3.2619	2.2114	2.2010	3.2330	2.7267	1.1027	3.3978	1.1023
H10	4.5414	3.3722	3.8310	5.3405	4.9457	2.2305	1.1007	2.2114	3.2619		2.3979	2.9556	1.7687	2.4255	3.4787	2.7808	4.2500
H11	4.5414	3.3722	3.8310	4.9457	5.3405	1.1007	2.2305	3.2619	2.2114	2.3979		1.7687	2.9556	3.4787	2.4255	4.2500	2.7808
H12	4.3687	2.9834	2.8916	4.6911	5.0957	1.1023	2.2103	3.2330	2.2010	2.9556	1.7687		2.3385	3.9404	3.0761	3.9956	2.4272
H13	4.3687	2.9834	2.8916	5.0957	4.6911	2.2103	1.1023	2.2010	3.2330	1.7687	2.9556	2.3385		3.0761	3.9404	2.4272	3.9956
H14	2.6116	2.1526	3.0645	3.5449	2.8591	2.9905	2.2075	1.1027	2.7267	2.4255	3.4787	3.9404	3.0761		2.5934	1.7834	3.7885
H15	2.6116	2.1526	3.0645	2.8591	3.5449	2.2075	2.9905	2.7267	1.1027	3.4787	2.4255	3.0761	3.9404	2.5934		3.7885	1.7834
H16	2.9363	2.2265	2.4980	3.8988	2.8116	3.4236	2.2270	1.1023	3.3978	2.7808	4.2500	3.9956	2.4272	1.7834	3.7885		4.3078
H17	2.9363	2.2265	2.4980	2.8116	3.8988	2.2270	3.4236	3.3978	1.1023	4.2500	2.7808	2.4272	3.9956	3.7885	1.7834	4.3078

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	112.958	N1	C2	C8	112.221
N1	C2	C9	112.221	C2	N1	H4	115.376
C2	N1	H5	115.376	C2	C8	C7	104.212
C2	C8	H14	107.482	C2	C8	H16	113.303
C2	C9	C6	104.212	C2	C9	H15	107.482
C2	C9	H17	113.303	H3	C2	C8	108.578
H3	C2	C9	108.578	H4	N1	H5	112.734
C6	C7	C8	105.439	C6	C7	H10	112.102
C6	C7	H13	110.413	C6	C9	H15	111.100
C6	C9	H17	112.686	C7	C6	C9	105.439
C7	C6	H11	112.102	C7	C6	H12	110.413
C7	C8	H14	111.100	C7	C8	H16	112.686
C8	C2	C9	101.621	C8	C7	H10	111.528
C8	C7	H13	110.616	C9	C6	H11	111.528
C9	C6	H12	110.616	H10	C7	H13	106.808
H11	C6	H12	106.808	H14	C8	H16	107.958
H15	C9	H17	107.958

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/CEP-31G Charges (e)

Number	Element	Mulliken
1	N	-0.525
2	C	-0.064
3	H	0.144
4	H	0.253
5	H	0.253
6	C	-0.283
7	C	-0.283
8	C	-0.316
9	C	-0.316
10	H	0.155
11	H	0.155
12	H	0.119
13	H	0.119
14	H	0.125
15	H	0.125
16	H	0.169
17	H	0.169

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

	x	y	z	Total
	1.189	0.113	0.000	1.195
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.389	3.335	0.000
y	3.335	-37.023	0.000
z	0.000	0.000	-37.106

Traceless
	x	y	z
x	-1.324	3.335	0.000
y	3.335	0.724	0.000
z	0.000	0.000	0.600

Polar
3z²-r²	1.199
x²-y²	-1.365
xy	3.335
xz	0.000
yz	0.000

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

	x	y	z
x	6.921	0.142	0.000
y	0.142	9.218	0.000
z	0.000	0.000	8.506

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: B1B95/CEP-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: B1B95/CEP-31G

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)