CCCBDB calculation results Page

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

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-251.654885
Energy at 298.15K	-251.668202
HF Energy	-251.654885
Nuclear repulsion energy	253.764133

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3400	3359	2.08
2	A'	3038	3001	68.63
3	A'	3015	2978	12.27
4	A'	2990	2954	42.59
5	A'	2969	2933	29.50
6	A'	2842	2808	64.46
7	A'	1602	1583	24.30
8	A'	1469	1451	3.04
9	A'	1448	1430	5.25
10	A'	1347	1331	21.41
11	A'	1285	1270	0.29
12	A'	1263	1247	0.72
13	A'	1198	1183	1.35
14	A'	1156	1142	1.66
15	A'	1088	1075	9.90
16	A'	1027	1014	0.16
17	A'	957	945	8.28
18	A'	884	873	8.82
19	A'	865	855	6.94
20	A'	832	822	99.62
21	A'	740	731	0.87
22	A'	525	519	3.42
23	A'	451	445	8.92
24	A'	178	176	0.93
25	A"	3478	3436	0.04
26	A"	3020	2984	6.70
27	A"	3007	2970	44.11
28	A"	2978	2942	16.91
29	A"	2965	2929	32.88
30	A"	1443	1425	3.92
31	A"	1434	1417	0.25
32	A"	1342	1326	0.91
33	A"	1283	1268	0.23
34	A"	1256	1240	0.17
35	A"	1240	1225	0.81
36	A"	1184	1170	0.48
37	A"	1157	1143	0.40
38	A"	1011	999	0.16
39	A"	950	938	0.00
40	A"	927	916	3.41
41	A"	796	786	0.00
42	A"	617	609	0.01
43	A"	345	341	8.21
44	A"	222	219	27.21
45	A"	38	37	0.13

Unscaled Zero Point Vibrational Energy (zpe) 33629.2 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 33222.3 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 PBEPBE/Def2TZVPP

A	B	C
0.21178	0.09960	0.07441

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.151	2.158	0.000
C2	0.453	0.720	0.000
H3	1.544	0.509	0.000
H4	0.574	2.608	0.816
H5	0.574	2.608	-0.816
C6	-0.173	-1.499	0.780
C7	-0.173	-1.499	-0.780
C8	-0.173	-0.012	-1.194
C9	-0.173	-0.012	1.194
H10	-1.035	-2.036	-1.196
H11	-1.035	-2.036	1.196
H12	0.724	-2.006	1.161
H13	0.724	-2.006	-1.161
H14	-1.201	0.365	-1.311
H15	-1.201	0.365	1.311
H16	0.355	0.170	-2.142
H17	0.355	0.170	2.142

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4692	2.1585	1.0228	1.0228	3.7531	3.7531	2.4983	2.4983	4.5202	4.5202	4.3607	4.3607	2.6004	2.6004	2.9292	2.9292
C2	1.4692		1.1114	2.0599	2.0599	2.4339	2.4339	1.5344	1.5344	3.3533	3.3533	2.9754	2.9754	2.1401	2.1401	2.2132	2.2132
H3	2.1585	1.1114		2.4519	2.4519	2.7548	2.7548	2.1557	2.1557	3.8163	3.8163	2.8889	2.8889	3.0456	3.0456	2.4728	2.4728
H4	1.0228	2.0599	2.4519		1.6311	4.1743	4.4686	3.3856	2.7508	5.3109	4.9298	4.6292	5.0217	3.5640	2.9029	3.8387	2.7837
H5	1.0228	2.0599	2.4519	1.6311		4.4686	4.1743	2.7508	3.3856	4.9298	5.3109	5.0217	4.6292	2.9029	3.5640	2.7837	3.8387
C6	3.7531	2.4339	2.7548	4.1743	4.4686		1.5595	2.4711	1.5432	2.2219	1.0981	1.0992	2.1977	2.9833	2.1937	3.4057	2.2179
C7	3.7531	2.4339	2.7548	4.4686	4.1743	1.5595		1.5432	2.4711	1.0981	2.2219	2.1977	1.0992	2.1937	2.9833	2.2179	3.4057
C8	2.4983	1.5344	2.1557	3.3856	2.7508	2.4711	1.5432		2.3883	2.2000	3.2488	3.2137	2.1865	1.1013	2.7337	1.1000	3.3823
C9	2.4983	1.5344	2.1557	2.7508	3.3856	1.5432	2.4711	2.3883		3.2488	2.2000	2.1865	3.2137	2.7337	1.1013	3.3823	1.1000
H10	4.5202	3.3533	3.8163	5.3109	4.9298	2.2219	1.0981	2.2000	3.2488		2.3926	2.9420	1.7603	2.4097	3.4754	2.7741	4.2360
H11	4.5202	3.3533	3.8163	4.9298	5.3109	1.0981	2.2219	3.2488	2.2000	2.3926		1.7603	2.9420	3.4754	2.4097	4.2360	2.7741
H12	4.3607	2.9754	2.8889	4.6292	5.0217	1.0992	2.1977	3.2137	2.1865	2.9420	1.7603		2.3224	3.9292	3.0579	3.9724	2.4150
H13	4.3607	2.9754	2.8889	5.0217	4.6292	2.1977	1.0992	2.1865	3.2137	1.7603	2.9420	2.3224		3.0579	3.9292	2.4150	3.9724
H14	2.6004	2.1401	3.0456	3.5640	2.9029	2.9833	2.1937	1.1013	2.7337	2.4097	3.4754	3.9292	3.0579		2.6212	1.7751	3.7918
H15	2.6004	2.1401	3.0456	2.9029	3.5640	2.1937	2.9833	2.7337	1.1013	3.4754	2.4097	3.0579	3.9292	2.6212		3.7918	1.7751
H16	2.9292	2.2132	2.4728	3.8387	2.7837	3.4057	2.2179	1.1000	3.3823	2.7741	4.2360	3.9724	2.4150	1.7751	3.7918		4.2832
H17	2.9292	2.2132	2.4728	2.7837	3.8387	2.2179	3.4057	3.3823	1.1000	4.2360	2.7741	2.4150	3.9724	3.7918	1.7751	4.2832

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	112.796	N1	C2	C8	112.542
N1	C2	C9	112.542	C2	N1	H4	110.219
C2	N1	H5	110.219	C2	C8	C7	104.527
C2	C8	H14	107.437	C2	C8	H16	113.277
C2	C9	C6	104.527	C2	C9	H15	107.437
C2	C9	H17	113.277	H3	C2	C8	108.057
H3	C2	C9	108.057	H4	N1	H5	105.764
C6	C7	C8	105.578	C6	C7	H10	112.293
C6	C7	H13	110.306	C6	C9	H15	110.997
C6	C9	H17	113.020	C7	C6	C9	105.578
C7	C6	H11	112.293	C7	C6	H12	110.306
C7	C8	H14	110.997	C7	C8	H16	113.020
C8	C2	C9	102.201	C8	C7	H10	111.697
C8	C7	H13	110.557	C9	C6	H11	111.697
C9	C6	H12	110.557	H10	C7	H13	106.479
H11	C6	H12	106.479	H14	C8	H16	107.488
H15	C9	H17	107.488

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	N	-0.343
2	C	0.056
3	H	0.052
4	H	0.133
5	H	0.133
6	C	-0.137
7	C	-0.137
8	C	-0.114
9	C	-0.114
10	H	0.063
11	H	0.063
12	H	0.064
13	H	0.064
14	H	0.056
15	H	0.056
16	H	0.054
17	H	0.054

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

	x	y	z	Total
	1.190	0.013	0.000	1.190
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.419	3.500	0.000
y	3.500	-39.244	0.000
z	0.000	0.000	-38.674

Traceless
	x	y	z
x	-0.460	3.500	0.000
y	3.500	-0.197	0.000
z	0.000	0.000	0.657

Polar
3z²-r²	1.314
x²-y²	-0.175
xy	3.500
xz	0.000
yz	0.000

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

	x	y	z
x	9.075	0.307	0.000
y	0.307	11.416	0.000
z	0.000	0.000	10.413

<r²> (average value of r²) Å²

<r²>	172.709
(<r²>)^1/2	13.142

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: PBEPBE/Def2TZVPP

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: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)