CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-251.829855
Energy at 298.15K	-251.843379
Nuclear repulsion energy	254.315254

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3475	3354	2.24
2	A	3119	3010	71.71
3	A	3097	2989	10.60
4	A	3067	2960	37.92
5	A	3046	2940	34.46
6	A	2913	2811	75.01
7	A	1639	1582	21.76
8	A	1494	1442	2.98
9	A	1468	1416	3.77
10	A	1398	1349	19.50
11	A	1322	1276	1.20
12	A	1296	1251	0.44
13	A	1234	1191	1.11
14	A	1193	1151	3.05
15	A	1132	1092	9.50
16	A	1066	1029	0.10
17	A	986	952	16.63
18	A	916	884	26.66
19	A	899	868	23.13
20	A	877	847	54.57
21	A	755	729	1.54
22	A	541	522	2.42
23	A	462	446	8.98
24	A	184	178	0.95
25	A	3552	3428	0.00
26	A	3102	2994	9.09
27	A	3089	2980	35.83
28	A	3053	2946	32.45
29	A	3043	2936	25.45
30	A	1465	1414	3.28
31	A	1452	1401	0.03
32	A	1387	1339	1.86
33	A	1321	1275	0.05
34	A	1285	1240	0.37
35	A	1272	1227	1.41
36	A	1219	1176	0.07
37	A	1189	1147	0.14
38	A	1046	1009	0.05
39	A	976	942	0.16
40	A	957	924	3.07
41	A	818	789	0.00
42	A	633	611	0.02
43	A	356	343	11.60
44	A	249	240	28.03
45	A	35	34	0.12

Unscaled Zero Point Vibrational Energy (zpe) 34538.7 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 33329.8 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 B3PW91/cc-pVDZ

A	B	C
0.21274	0.10016	0.07488

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.025	1.890	0.000
C2	0.000	0.852	0.000
H3	1.039	1.257	0.000
H4	-0.890	2.499	0.810
H5	-0.890	2.499	-0.810
C6	0.651	-1.354	0.777
C7	0.651	-1.354	-0.777
C8	-0.139	-0.101	-1.190
C9	-0.139	-0.101	1.190
H10	0.207	-2.270	-1.196
H11	0.207	-2.270	1.196
H12	1.683	-1.308	1.160
H13	1.683	-1.308	-1.160
H14	-1.212	-0.327	-1.308
H15	-1.212	-0.327	1.308
H16	0.211	0.336	-2.139
H17	0.211	0.336	2.139

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4589	2.1590	1.0219	1.0219	3.7334	3.7334	2.4829	2.4829	4.5005	4.5005	4.3478	4.3478	2.5808	2.5808	2.9186	2.9186
C2	1.4589		1.1146	2.0391	2.0391	2.4282	2.4282	1.5306	1.5306	3.3500	3.3500	2.9734	2.9734	2.1381	2.1381	2.2105	2.2105
H3	2.1590	1.1146		2.4325	2.4325	2.7516	2.7516	2.1549	2.1549	3.8158	3.8158	2.8870	2.8870	3.0472	3.0472	2.4713	2.4713
H4	1.0219	2.0391	2.4325		1.6193	4.1496	4.4424	3.3643	2.7323	5.2883	4.9084	4.6074	4.9983	3.5457	2.8873	3.8187	2.7668
H5	1.0219	2.0391	2.4325	1.6193		4.4424	4.1496	2.7323	3.3643	4.9084	5.2883	4.9983	4.6074	2.8873	3.5457	2.7668	3.8187
C6	3.7334	2.4282	2.7516	4.1496	4.4424		1.5538	2.4620	1.5377	2.2200	1.1006	1.1018	2.1949	2.9786	2.1926	3.3990	2.2150
C7	3.7334	2.4282	2.7516	4.4424	4.1496	1.5538		1.5377	2.4620	1.1006	2.2200	2.1949	1.1018	2.1926	2.9786	2.2150	3.3990
C8	2.4829	1.5306	2.1549	3.3643	2.7323	2.4620	1.5377		2.3793	2.1966	3.2430	3.2082	2.1851	1.1036	2.7280	1.1021	3.3753
C9	2.4829	1.5306	2.1549	2.7323	3.3643	1.5377	2.4620	2.3793		3.2430	2.1966	2.1851	3.2082	2.7280	1.1036	3.3753	1.1021
H10	4.5005	3.3500	3.8158	5.2883	4.9084	2.2200	1.1006	2.1966	3.2430		2.3922	2.9419	1.7624	2.4086	3.4727	2.7716	4.2327
H11	4.5005	3.3500	3.8158	4.9084	5.2883	1.1006	2.2200	3.2430	2.1966	2.3922		1.7624	2.9419	3.4727	2.4086	4.2327	2.7716
H12	4.3478	2.9734	2.8870	4.6074	4.9983	1.1018	2.1949	3.2082	2.1851	2.9419	1.7624		2.3194	3.9283	3.0601	3.9685	2.4138
H13	4.3478	2.9734	2.8870	4.9983	4.6074	2.1949	1.1018	2.1851	3.2082	1.7624	2.9419	2.3194		3.0601	3.9283	2.4138	3.9685
H14	2.5808	2.1381	3.0472	3.5457	2.8873	2.9786	2.1926	1.1036	2.7280	2.4086	3.4727	3.9283	3.0601		2.6159	1.7767	3.7878
H15	2.5808	2.1381	3.0472	2.8873	3.5457	2.1926	2.9786	2.7280	1.1036	3.4727	2.4086	3.0601	3.9283	2.6159		3.7878	1.7767
H16	2.9186	2.2105	2.4713	3.8187	2.7668	3.3990	2.2150	1.1021	3.3753	2.7716	4.2327	3.9685	2.4138	1.7767	3.7878		4.2780
H17	2.9186	2.2105	2.4713	2.7668	3.8187	2.2150	3.3990	3.3753	1.1021	4.2327	2.7716	2.4138	3.9685	3.7878	1.7767	4.2780

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	113.388	N1	C2	C8	112.286
N1	C2	C9	112.286	C2	N1	H4	109.294
C2	N1	H5	109.294	C2	C8	C7	104.626
C2	C8	H14	107.404	C2	C8	H16	113.196
C2	C9	C6	104.626	C2	C9	H15	107.404
C2	C9	H17	113.196	H3	C2	C8	108.078
H3	C2	C9	108.078	H4	N1	H5	104.800
C6	C7	C8	105.570	C6	C7	H10	112.389
C6	C7	H13	110.329	C6	C9	H15	111.157
C6	C9	H17	113.053	C7	C6	C9	105.570
C7	C6	H11	112.389	C7	C6	H12	110.329
C7	C8	H14	111.157	C7	C8	H16	113.053
C8	C2	C9	102.014	C8	C7	H10	111.660
C8	C7	H13	110.666	C9	C6	H11	111.660
C9	C6	H12	110.666	H10	C7	H13	106.304
H11	C6	H12	106.304	H14	C8	H16	107.319
H15	C9	H17	107.319

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	N	-0.172
2	C	-0.093
3	H	0.002
4	H	0.084
5	H	0.084
6	C	-0.059
7	C	-0.059
8	C	-0.011
9	C	-0.011
10	H	0.031
11	H	0.031
12	H	0.032
13	H	0.032
14	H	0.035
15	H	0.035
16	H	0.019
17	H	0.019

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

	x	y	z	Total
	0.964	0.753	0.000	1.223
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.554	1.291	0.000
y	1.291	-35.031	0.000
z	0.000	0.000	-38.023

Traceless
	x	y	z
x	-5.027	1.291	0.000
y	1.291	4.758	0.000
z	0.000	0.000	0.269

Polar
3z²-r²	0.539
x²-y²	-6.523
xy	1.291
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	171.355
(<r²>)^1/2	13.090

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: B3PW91/cc-pVDZ

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: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)