CCCBDB calculation results Page

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

Energy calculated at B1B95/cc-pVTZ

	hartrees
Energy at 0K	-251.849582
Energy at 298.15K	-251.863095
Nuclear repulsion energy	256.249477

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3527	3375	0.45
2	A	3131	2996	76.69
3	A	3108	2974	13.26
4	A	3082	2950	40.03
5	A	3061	2930	33.07
6	A	2943	2817	63.43
7	A	1656	1585	27.33
8	A	1521	1456	3.07
9	A	1497	1433	5.03
10	A	1406	1346	23.58
11	A	1336	1279	0.35
12	A	1310	1254	0.55
13	A	1245	1192	1.34
14	A	1202	1150	2.21
15	A	1134	1086	11.74
16	A	1068	1022	0.16
17	A	988	946	9.50
18	A	917	878	8.35
19	A	900	862	5.48
20	A	857	820	107.50
21	A	762	729	0.72
22	A	538	515	3.99
23	A	452	432	7.99
24	A	182	175	0.94
25	A	3606	3452	0.45
26	A	3113	2979	8.45
27	A	3099	2966	43.90
28	A	3069	2937	21.26
29	A	3058	2926	31.40
30	A	1494	1430	3.48
31	A	1484	1420	0.29
32	A	1397	1337	0.94
33	A	1336	1278	0.25
34	A	1302	1246	0.10
35	A	1283	1228	0.82
36	A	1227	1175	0.34
37	A	1200	1148	0.29
38	A	1048	1003	0.19
39	A	979	937	0.04
40	A	960	919	3.32
41	A	822	787	0.00
42	A	627	600	0.01
43	A	351	336	9.52
44	A	228	219	27.18
45	A	41	39	0.12

Unscaled Zero Point Vibrational Energy (zpe) 34772.6 cm^-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 33280.9 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/cc-pVTZ

A	B	C
0.21621	0.10143	0.07591

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

Geometric Data calculated at B1B95/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.185	2.131	0.000
C2	0.458	0.705	0.000
H3	1.533	0.472	0.000
H4	0.603	2.570	0.809
H5	0.603	2.570	-0.809
C6	-0.183	-1.481	0.772
C7	-0.183	-1.481	-0.772
C8	-0.183	-0.008	-1.180
C9	-0.183	-0.008	1.180
H10	-1.037	-2.013	-1.185
H11	-1.037	-2.013	1.185
H12	0.706	-1.983	1.151
H13	0.706	-1.983	-1.151
H14	-1.200	0.372	-1.279
H15	-1.200	0.372	1.279
H16	0.330	0.175	-2.123
H17	0.330	0.175	2.123

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4519	2.1375	1.0103	1.0103	3.7128	3.7128	2.4703	2.4703	4.4802	4.4802	4.3037	4.3037	2.5789	2.5789	2.8910	2.8910
C2	1.4519		1.1001	2.0375	2.0375	2.4059	2.4059	1.5199	1.5199	3.3205	3.3205	2.9346	2.9346	2.1203	2.1203	2.1921	2.1921
H3	2.1375	1.1001		2.4328	2.4328	2.7123	2.7123	2.1366	2.1366	3.7661	3.7661	2.8345	2.8345	3.0193	3.0193	2.4582	2.4582
H4	1.0103	2.0375	2.4328		1.6173	4.1269	4.4193	3.3487	2.7199	5.2597	4.8817	4.5665	4.9574	3.5270	2.8815	3.7957	2.7459
H5	1.0103	2.0375	2.4328	1.6173		4.4193	4.1269	2.7199	3.3487	4.8817	5.2597	4.9574	4.5665	2.8815	3.5270	2.7459	3.7957
C6	3.7128	2.4059	2.7123	4.1269	4.4193		1.5449	2.4460	1.5291	2.2007	1.0873	1.0885	2.1774	2.9461	2.1744	3.3747	2.1975
C7	3.7128	2.4059	2.7123	4.4193	4.1269	1.5449		1.5291	2.4460	1.0873	2.2007	2.1774	1.0885	2.1744	2.9461	2.1975	3.3747
C8	2.4703	1.5199	2.1366	3.3487	2.7199	2.4460	1.5291		2.3593	2.1796	3.2159	3.1817	2.1661	1.0907	2.6878	1.0891	3.3473
C9	2.4703	1.5199	2.1366	2.7199	3.3487	1.5291	2.4460	2.3593		3.2159	2.1796	2.1661	3.1817	2.6878	1.0907	3.3473	1.0891
H10	4.4802	3.3205	3.7661	5.2597	4.8817	2.2007	1.0873	2.1796	3.2159		2.3698	2.9148	1.7438	2.3923	3.4329	2.7446	4.1947
H11	4.4802	3.3205	3.7661	4.8817	5.2597	1.0873	2.2007	3.2159	2.1796	2.3698		1.7438	2.9148	3.4329	2.3923	4.1947	2.7446
H12	4.3037	2.9346	2.8345	4.5665	4.9574	1.0885	2.1774	3.1817	2.1661	2.9148	1.7438		2.3020	3.8839	3.0326	3.9388	2.3958
H13	4.3037	2.9346	2.8345	4.9574	4.5665	2.1774	1.0885	2.1661	3.1817	1.7438	2.9148	2.3020		3.0326	3.8839	2.3958	3.9388
H14	2.5789	2.1203	3.0193	3.5270	2.8815	2.9461	2.1744	1.0907	2.6878	2.3923	3.4329	3.8839	3.0326		2.5578	1.7589	3.7356
H15	2.5789	2.1203	3.0193	2.8815	3.5270	2.1744	2.9461	2.6878	1.0907	3.4329	2.3923	3.0326	3.8839	2.5578		3.7356	1.7589
H16	2.8910	2.1921	2.4582	3.7957	2.7459	3.3747	2.1975	1.0891	3.3473	2.7446	4.1947	3.9388	2.3958	1.7589	3.7356		4.2461
H17	2.8910	2.1921	2.4582	2.7459	3.7957	2.1975	3.3747	3.3473	1.0891	4.1947	2.7446	2.3958	3.9388	3.7356	1.7589	4.2461

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	113.047	N1	C2	C8	112.434
N1	C2	C9	112.434	C2	N1	H4	110.402
C2	N1	H5	110.402	C2	C8	C7	104.204
C2	C8	H14	107.487	C2	C8	H16	113.301
C2	C9	C6	104.204	C2	C9	H15	107.487
C2	C9	H17	113.301	H3	C2	C8	108.207
H3	C2	C9	108.207	H4	N1	H5	106.339
C6	C7	C8	105.446	C6	C7	H10	112.294
C6	C7	H13	110.353	C6	C9	H15	111.088
C6	C9	H17	113.067	C7	C6	C9	105.446
C7	C6	H11	112.294	C7	C6	H12	110.353
C7	C8	H14	111.088	C7	C8	H16	113.067
C8	C2	C9	101.824	C8	C7	H10	111.715
C8	C7	H13	110.562	C9	C6	H11	111.715
C9	C6	H12	110.562	H10	C7	H13	106.541
H11	C6	H12	106.541	H14	C8	H16	107.596
H15	C9	H17	107.596

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.346
2	C	-0.020
3	H	0.093
4	H	0.142
5	H	0.142
6	C	-0.234
7	C	-0.234
8	C	-0.212
9	C	-0.212
10	H	0.112
11	H	0.112
12	H	0.111
13	H	0.111
14	H	0.110
15	H	0.110
16	H	0.107
17	H	0.107

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

	x	y	z	Total
	1.190	0.003	0.000	1.190
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.639	3.441	0.000
y	3.441	-38.743	0.000
z	0.000	0.000	-38.066

Traceless
	x	y	z
x	-0.234	3.441	0.000
y	3.441	-0.391	0.000
z	0.000	0.000	0.625

Polar
3z²-r²	1.249
x²-y²	0.104
xy	3.441
xz	0.000
yz	0.000

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

	x	y	z
x	8.513	0.316	0.000
y	0.316	10.575	0.000
z	0.000	0.000	9.749

<r²> (average value of r²) Å²

<r²>	169.425
(<r²>)^1/2	13.016

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: B1B95/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)