CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-251.870974
Energy at 298.15K	-251.884515
Nuclear repulsion energy	254.886201

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3550	3379	0.50
2	A	3145	2993	74.75
3	A	3122	2971	11.99
4	A	3092	2943	42.90
5	A	3072	2924	33.96
6	A	2954	2812	71.15
7	A	1671	1590	43.30
8	A	1531	1458	3.07
9	A	1505	1433	5.75
10	A	1414	1346	30.48
11	A	1342	1278	0.25
12	A	1318	1254	0.61
13	A	1252	1192	1.91
14	A	1209	1151	1.86
15	A	1141	1086	13.87
16	A	1071	1020	0.19
17	A	995	947	7.82
18	A	916	872	6.82
19	A	897	854	6.96
20	A	842	801	125.54
21	A	767	730	0.64
22	A	544	518	3.71
23	A	463	441	10.24
24	A	185	176	1.20
25	A	3642	3466	1.73
26	A	3128	2977	7.19
27	A	3114	2964	36.13
28	A	3079	2930	34.39
29	A	3068	2920	32.61
30	A	1503	1431	4.51
31	A	1490	1418	0.14
32	A	1400	1333	1.22
33	A	1341	1276	0.59
34	A	1307	1244	0.10
35	A	1284	1222	0.74
36	A	1228	1169	0.41
37	A	1206	1148	0.64
38	A	1048	998	0.26
39	A	988	940	0.00
40	A	961	915	3.97
41	A	828	788	0.02
42	A	634	604	0.04
43	A	355	338	11.24
44	A	238	227	35.27
45	A	50	48	0.09

Unscaled Zero Point Vibrational Energy (zpe) 34943.6 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 33259.3 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 mPW1PW91/6-31+G**

A	B	C
0.21356	0.10048	0.07505

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.012	1.894	0.000
C2	0.000	0.848	0.000
H3	1.030	1.250	0.000
H4	-0.917	2.490	0.815
H5	-0.917	2.490	-0.815
C6	0.652	-1.352	0.776
C7	0.652	-1.352	-0.776
C8	-0.142	-0.102	-1.189
C9	-0.142	-0.102	1.189
H10	0.211	-2.263	-1.191
H11	0.211	-2.263	1.191
H12	1.676	-1.301	1.157
H13	1.676	-1.301	-1.157
H14	-1.207	-0.332	-1.305
H15	-1.207	-0.332	1.305
H16	0.206	0.333	-2.132
H17	0.206	0.333	2.132

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4558	2.1410	1.0138	1.0138	3.7295	3.7295	2.4810	2.4810	4.4940	4.4940	4.3326	4.3326	2.5882	2.5882	2.9094	2.9094
C2	1.4558		1.1057	2.0499	2.0499	2.4220	2.4220	1.5283	1.5283	3.3372	3.3372	2.9603	2.9603	2.1336	2.1336	2.2025	2.2025
H3	2.1410	1.1057		2.4482	2.4482	2.7414	2.7414	2.1482	2.1482	3.7981	3.7981	2.8741	2.8741	3.0350	3.0350	2.4624	2.4624
H4	1.0138	2.0499	2.4482		1.6305	4.1499	4.4445	3.3667	2.7308	5.2805	4.8990	4.6054	4.9982	3.5415	2.8789	3.8206	2.7652
H5	1.0138	2.0499	2.4482	1.6305		4.4445	4.1499	2.7308	3.3667	4.8990	5.2805	4.9982	4.6054	2.8789	3.5415	2.7652	3.8206
C6	3.7295	2.4220	2.7414	4.1499	4.4445		1.5530	2.4609	1.5372	2.2119	1.0930	1.0941	2.1886	2.9709	2.1850	3.3903	2.2076
C7	3.7295	2.4220	2.7414	4.4445	4.1499	1.5530		1.5372	2.4609	1.0930	2.2119	2.1886	1.0941	2.1850	2.9709	2.2076	3.3903
C8	2.4810	1.5283	2.1482	3.3667	2.7308	2.4609	1.5372		2.3780	2.1895	3.2337	3.2010	2.1782	1.0960	2.7214	1.0948	3.3670
C9	2.4810	1.5283	2.1482	2.7308	3.3667	1.5372	2.4609	2.3780		3.2337	2.1895	2.1782	3.2010	2.7214	1.0960	3.3670	1.0948
H10	4.4940	3.3372	3.7981	5.2805	4.8990	2.2119	1.0930	2.1895	3.2337		2.3813	2.9294	1.7528	2.3984	3.4591	2.7608	4.2159
H11	4.4940	3.3372	3.7981	4.8990	5.2805	1.0930	2.2119	3.2337	2.1895	2.3813		1.7528	2.9294	3.4591	2.3984	4.2159	2.7608
H12	4.3326	2.9603	2.8741	4.6054	4.9982	1.0941	2.1886	3.2010	2.1782	2.9294	1.7528		2.3136	3.9129	3.0454	3.9552	2.4042
H13	4.3326	2.9603	2.8741	4.9982	4.6054	2.1886	1.0941	2.1782	3.2010	1.7528	2.9294	2.3136		3.0454	3.9129	2.4042	3.9552
H14	2.5882	2.1336	3.0350	3.5415	2.8789	2.9709	2.1850	1.0960	2.7214	2.3984	3.4591	3.9129	3.0454		2.6091	1.7674	3.7745
H15	2.5882	2.1336	3.0350	2.8789	3.5415	2.1850	2.9709	2.7214	1.0960	3.4591	2.3984	3.0454	3.9129	2.6091		3.7745	1.7674
H16	2.9094	2.2025	2.4624	3.8206	2.7652	3.3903	2.2076	1.0948	3.3670	2.7608	4.2159	3.9552	2.4042	1.7674	3.7745		4.2631
H17	2.9094	2.2025	2.4624	2.7652	3.8206	2.2076	3.3903	3.3670	1.0948	4.2159	2.7608	2.4042	3.9552	3.7745	1.7674	4.2631

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	112.696	N1	C2	C8	112.468
N1	C2	C9	112.468	C2	N1	H4	110.944
C2	N1	H5	110.944	C2	C8	C7	104.388
C2	C8	H14	107.640	C2	C8	H16	113.175
C2	C9	C6	104.388	C2	C9	H15	107.640
C2	C9	H17	113.175	H3	C2	C8	108.214
H3	C2	C9	108.214	H4	N1	H5	107.049
C6	C7	C8	105.568	C6	C7	H10	112.268
C6	C7	H13	110.340	C6	C9	H15	111.048
C6	C9	H17	112.946	C7	C6	C9	105.568
C7	C6	H11	112.268	C7	C6	H12	110.340
C7	C8	H14	111.048	C7	C8	H16	112.946
C8	C2	C9	102.157	C8	C7	H10	111.591
C8	C7	H13	110.613	C9	C6	H11	111.591
C9	C6	H12	110.613	H10	C7	H13	106.531
H11	C6	H12	106.531	H14	C8	H16	107.560
H15	C9	H17	107.560

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	N	-0.588
2	C	-0.081
3	H	0.147
4	H	0.290
5	H	0.290
6	C	-0.377
7	C	-0.377
8	C	-0.324
9	C	-0.324
10	H	0.165
11	H	0.165
12	H	0.166
13	H	0.166
14	H	0.184
15	H	0.184
16	H	0.156
17	H	0.156

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

	x	y	z	Total
	1.151	0.624	0.000	1.309
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.713	1.536	0.000
y	1.536	-35.541	0.000
z	0.000	0.000	-38.086

Traceless
	x	y	z
x	-5.899	1.536	0.000
y	1.536	4.858	0.000
z	0.000	0.000	1.041

Polar
3z²-r²	2.082
x²-y²	-7.171
xy	1.536
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>	171.228
(<r²>)^1/2	13.085

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: mPW1PW91/6-31+G**

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: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)