CCCBDB calculation results Page

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

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-250.184713
Energy at 298.15K	-250.198016
Nuclear repulsion energy	251.812183

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3271	3241	10.63
2	A	3071	3043	58.87
3	A	3048	3020	6.73
4	A	3013	2986	24.53
5	A	2997	2970	26.41
6	A	2838	2812	77.25
7	A	1668	1653	15.36
8	A	1524	1510	2.76
9	A	1504	1490	7.53
10	A	1366	1354	26.73
11	A	1310	1298	0.28
12	A	1293	1281	1.67
13	A	1228	1217	1.13
14	A	1175	1165	0.39
15	A	1091	1081	3.12
16	A	1022	1012	0.06
17	A	968	959	2.94
18	A	879	871	2.08
19	A	858	850	0.20
20	A	749	742	2.96
21	A	738	732	159.66
22	A	529	525	4.19
23	A	449	445	14.57
24	A	178	176	0.93
25	A	3367	3337	2.27
26	A	3054	3026	7.32
27	A	3036	3008	21.36
28	A	3000	2972	31.33
29	A	2993	2966	19.61
30	A	1496	1483	5.09
31	A	1489	1475	0.57
32	A	1368	1355	0.53
33	A	1313	1301	0.87
34	A	1286	1275	0.12
35	A	1272	1261	3.74
36	A	1209	1198	0.52
37	A	1179	1168	1.44
38	A	1017	1008	0.12
39	A	976	967	0.27
40	A	920	911	4.16
41	A	809	802	0.00
42	A	625	619	0.12
43	A	343	340	14.68
44	A	239	237	40.81
45	A	14	14	0.12

Unscaled Zero Point Vibrational Energy (zpe) 33884.5 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 33576.2 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/3-21G

A	B	C
0.20840	0.09822	0.07354

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.132	2.163	0.000
C2	0.482	0.721	0.000
H3	1.577	0.492	0.000
H4	0.526	2.629	0.838
H5	0.526	2.629	-0.838
C6	-0.172	-1.512	0.789
C7	-0.172	-1.512	-0.789
C8	-0.172	-0.007	-1.201
C9	-0.172	-0.007	1.201
H10	-1.048	-2.041	-1.200
H11	-1.048	-2.041	1.200
H12	0.737	-2.012	1.167
H13	0.737	-2.012	-1.167
H14	-1.203	0.385	-1.273
H15	-1.203	0.385	1.273
H16	0.351	0.175	-2.156
H17	0.351	0.175	2.156

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4842	2.2091	1.0372	1.0372	3.7703	3.7703	2.4987	2.4987	4.5277	4.5277	4.3768	4.3768	2.5616	2.5616	2.9407	2.9407
C2	1.4842		1.1184	2.0852	2.0852	2.4562	2.4562	1.5491	1.5491	3.3773	3.3773	2.9822	2.9822	2.1383	2.1383	2.2278	2.2278
H3	2.2091	1.1184		2.5247	2.5247	2.7744	2.7744	2.1796	2.1796	3.8400	3.8400	2.8877	2.8877	3.0594	3.0594	2.5004	2.5004
H4	1.0372	2.0852	2.5247		1.6762	4.1996	4.5036	3.4055	2.7517	5.3330	4.9415	4.6578	5.0603	3.5333	2.8664	3.8755	2.7913
H5	1.0372	2.0852	2.5247	1.6762		4.5036	4.1996	2.7517	3.4055	4.9415	5.3330	5.0603	4.6578	2.8664	3.5333	2.7913	3.8755
C6	3.7703	2.4562	2.7744	4.1996	4.5036		1.5783	2.4944	1.5594	2.2368	1.1026	1.1042	2.2141	2.9852	2.2119	3.4340	2.2331
C7	3.7703	2.4562	2.7744	4.5036	4.1996	1.5783		1.5594	2.4944	1.1026	2.2368	2.2141	1.1042	2.2119	2.9852	2.2331	3.4340
C8	2.4987	1.5491	2.1796	3.4055	2.7517	2.4944	1.5594		2.4015	2.2139	3.2657	3.2326	2.2013	1.1052	2.7085	1.1043	3.4022
C9	2.4987	1.5491	2.1796	2.7517	3.4055	1.5594	2.4944	2.4015		3.2657	2.2139	2.2013	3.2326	2.7085	1.1052	3.4022	1.1043
H10	4.5277	3.3773	3.8400	5.3330	4.9415	2.2368	1.1026	2.2139	3.2657		2.3998	2.9643	1.7851	2.4317	3.4675	2.7895	4.2578
H11	4.5277	3.3773	3.8400	4.9415	5.3330	1.1026	2.2368	3.2657	2.2139	2.3998		1.7851	2.9643	3.4675	2.4317	4.2578	2.7895
H12	4.3768	2.9822	2.8877	4.6578	5.0603	1.1042	2.2141	3.2326	2.2013	2.9643	1.7851		2.3336	3.9319	3.0852	3.9967	2.4312
H13	4.3768	2.9822	2.8877	5.0603	4.6578	2.2141	1.1042	2.2013	3.2326	1.7851	2.9643	2.3336		3.0852	3.9319	2.4312	3.9967
H14	2.5616	2.1383	3.0594	3.5333	2.8664	2.9852	2.2119	1.1052	2.7085	2.4317	3.4675	3.9319	3.0852		2.5462	1.7995	3.7706
H15	2.5616	2.1383	3.0594	2.8664	3.5333	2.2119	2.9852	2.7085	1.1052	3.4675	2.4317	3.0852	3.9319	2.5462		3.7706	1.7995
H16	2.9407	2.2278	2.5004	3.8755	2.7913	3.4340	2.2331	1.1043	3.4022	2.7895	4.2578	3.9967	2.4312	1.7995	3.7706		4.3121
H17	2.9407	2.2278	2.5004	2.7913	3.8755	2.2331	3.4340	3.4022	1.1043	4.2578	2.7895	2.4312	3.9967	3.7706	1.7995	4.3121

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	115.447	N1	C2	C8	110.909
N1	C2	C9	110.909	C2	N1	H4	110.322
C2	N1	H5	110.322	C2	C8	C7	104.401
C2	C8	H14	106.127	C2	C8	H16	113.129
C2	C9	C6	104.401	C2	C9	H15	106.127
C2	C9	H17	113.129	H3	C2	C8	108.509
H3	C2	C9	108.509	H4	N1	H5	107.801
C6	C7	C8	105.304	C6	C7	H10	111.870
C6	C7	H13	109.999	C6	C9	H15	111.075
C6	C9	H17	112.814	C7	C6	C9	105.304
C7	C6	H11	111.870	C7	C6	H12	109.999
C7	C8	H14	111.075	C7	C8	H16	112.814
C8	C2	C9	101.631	C8	C7	H10	111.390
C8	C7	H13	110.301	C9	C6	H11	111.390
C9	C6	H12	110.301	H10	C7	H13	107.984
H11	C6	H12	107.984	H14	C8	H16	109.057
H15	C9	H17	109.057

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)

Number	Element	Mulliken
1	N	-0.633
2	C	-0.105
3	H	0.170
4	H	0.262
5	H	0.262
6	C	-0.407
7	C	-0.407
8	C	-0.386
9	C	-0.386
10	H	0.205
11	H	0.205
12	H	0.203
13	H	0.203
14	H	0.218
15	H	0.218
16	H	0.189
17	H	0.189

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

	x	y	z	Total
	1.338	0.214	0.000	1.355
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.800	3.843	0.000
y	3.843	-37.325	0.000
z	0.000	0.000	-37.725

Traceless
	x	y	z
x	-1.275	3.843	0.000
y	3.843	0.938	0.000
z	0.000	0.000	0.338

Polar
3z²-r²	0.675
x²-y²	-1.475
xy	3.843
xz	0.000
yz	0.000

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

	x	y	z
x	7.208	0.265	0.000
y	0.265	9.162	0.000
z	0.000	0.000	8.404

<r²> (average value of r²) Å²

<r²>	173.839
(<r²>)^1/2	13.185

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: PBEPBE/3-21G

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/3-21G

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)