CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-251.605789
Energy at 298.15K	-251.619150
Nuclear repulsion energy	253.415191

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3379	3344	8.40
2	A	3038	3006	91.72
3	A	3014	2982	17.34
4	A	2989	2958	42.71
5	A	2970	2939	36.10
6	A	2831	2802	81.21
7	A	1664	1647	36.12
8	A	1488	1472	2.93
9	A	1465	1450	6.05
10	A	1361	1346	18.82
11	A	1296	1282	0.06
12	A	1274	1261	0.76
13	A	1211	1198	1.03
14	A	1169	1156	2.35
15	A	1093	1081	6.35
16	A	1033	1022	0.03
17	A	970	960	17.78
18	A	892	883	37.66
19	A	873	864	34.86
20	A	855	846	49.20
21	A	744	736	1.25
22	A	527	522	2.77
23	A	454	449	10.57
24	A	179	177	1.06
25	A	3455	3419	1.54
26	A	3019	2988	7.89
27	A	3005	2973	51.04
28	A	2976	2945	23.27
29	A	2966	2935	36.77
30	A	1459	1444	4.40
31	A	1449	1434	0.39
32	A	1358	1344	0.96
33	A	1293	1279	0.56
34	A	1262	1249	0.05
35	A	1252	1239	2.04
36	A	1195	1183	0.28
37	A	1166	1154	0.54
38	A	1019	1008	0.09
39	A	957	947	0.00
40	A	932	922	4.19
41	A	800	792	0.00
42	A	617	611	0.01
43	A	345	341	12.13
44	A	240	238	35.23
45	A	32	32	0.18

Unscaled Zero Point Vibrational Energy (zpe) 33781.0 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 33429.7 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/6-311G*

A	B	C
0.21111	0.09942	0.07427

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.128	2.155	0.000
C2	0.455	0.724	0.000
H3	1.553	0.524	0.000
H4	0.561	2.599	0.816
H5	0.561	2.599	-0.816
C6	-0.168	-1.500	0.780
C7	-0.168	-1.500	-0.780
C8	-0.168	-0.012	-1.195
C9	-0.168	-0.012	1.195
H10	-1.033	-2.037	-1.198
H11	-1.033	-2.037	1.198
H12	0.729	-2.011	1.165
H13	0.729	-2.011	-1.165
H14	-1.197	0.369	-1.316
H15	-1.197	0.369	1.316
H16	0.364	0.172	-2.144
H17	0.364	0.172	2.144

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4680	2.1662	1.0250	1.0250	3.7491	3.7491	2.4930	2.4930	4.5124	4.5124	4.3675	4.3675	2.5840	2.5840	2.9302	2.9302
C2	1.4680		1.1157	2.0475	2.0475	2.4380	2.4380	1.5362	1.5362	3.3581	3.3581	2.9854	2.9854	2.1418	2.1418	2.2156	2.2156
H3	2.1662	1.1157		2.4410	2.4410	2.7685	2.7685	2.1628	2.1628	3.8314	3.8314	2.9083	2.9083	3.0523	3.0523	2.4765	2.4765
H4	1.0250	2.0475	2.4410		1.6329	4.1632	4.4588	3.3760	2.7375	5.3004	4.9174	4.6261	5.0204	3.5507	2.8828	3.8332	2.7736
H5	1.0250	2.0475	2.4410	1.6329		4.4588	4.1632	2.7375	3.3760	4.9174	5.3004	5.0204	4.6261	2.8828	3.5507	2.7736	3.8332
C6	3.7491	2.4380	2.7685	4.1632	4.4588		1.5607	2.4730	1.5442	2.2253	1.1006	1.1020	2.2022	2.9908	2.1996	3.4096	2.2213
C7	3.7491	2.4380	2.7685	4.4588	4.1632	1.5607		1.5442	2.4730	1.1006	2.2253	2.2022	1.1020	2.1996	2.9908	2.2213	3.4096
C8	2.4930	1.5362	2.1628	3.3760	2.7375	2.4730	1.5442		2.3906	2.2019	3.2524	3.2201	2.1910	1.1040	2.7402	1.1026	3.3860
C9	2.4930	1.5362	2.1628	2.7375	3.3760	1.5442	2.4730	2.3906		3.2524	2.2019	2.1910	3.2201	2.7402	1.1040	3.3860	1.1026
H10	4.5124	3.3581	3.8314	5.3004	4.9174	2.2253	1.1006	2.2019	3.2524		2.3967	2.9478	1.7626	2.4150	3.4840	2.7789	4.2423
H11	4.5124	3.3581	3.8314	4.9174	5.3004	1.1006	2.2253	3.2524	2.2019	2.3967		1.7626	2.9478	3.4840	2.4150	4.2423	2.7789
H12	4.3675	2.9854	2.9083	4.6261	5.0204	1.1020	2.2022	3.2201	2.1910	2.9478	1.7626		2.3295	3.9405	3.0657	3.9801	2.4196
H13	4.3675	2.9854	2.9083	5.0204	4.6261	2.2022	1.1020	2.1910	3.2201	1.7626	2.9478	2.3295		3.0657	3.9405	2.4196	3.9801
H14	2.5840	2.1418	3.0523	3.5507	2.8828	2.9908	2.1996	1.1040	2.7402	2.4150	3.4840	3.9405	3.0657		2.6312	1.7778	3.8001
H15	2.5840	2.1418	3.0523	2.8828	3.5507	2.1996	2.9908	2.7402	1.1040	3.4840	2.4150	3.0657	3.9405	2.6312		3.8001	1.7778
H16	2.9302	2.2156	2.4765	3.8332	2.7736	3.4096	2.2213	1.1026	3.3860	2.7789	4.2423	3.9801	2.4196	1.7778	3.8001		4.2872
H17	2.9302	2.2156	2.4765	2.7736	3.8332	2.2213	3.4096	3.3860	1.1026	4.2423	2.7789	2.4196	3.9801	3.8001	1.7778	4.2872

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	113.239	N1	C2	C8	112.144
N1	C2	C9	112.144	C2	N1	H4	109.145
C2	N1	H5	109.145	C2	C8	C7	104.640
C2	C8	H14	107.297	C2	C8	H16	113.173
C2	C9	C6	104.640	C2	C9	H15	107.297
C2	C9	H17	113.173	H3	C2	C8	108.241
H3	C2	C9	108.241	H4	N1	H5	105.607
C6	C7	C8	105.588	C6	C7	H10	112.321
C6	C7	H13	110.416	C6	C9	H15	111.236
C6	C9	H17	113.058	C7	C6	C9	105.588
C7	C6	H11	112.321	C7	C6	H12	110.416
C7	C8	H14	111.236	C7	C8	H16	113.058
C8	C2	C9	102.169	C8	C7	H10	111.616
C8	C7	H13	110.674	C9	C6	H11	111.616
C9	C6	H12	110.674	H10	C7	H13	106.304
H11	C6	H12	106.304	H14	C8	H16	107.347
H15	C9	H17	107.347

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)

Number	Element	Mulliken
1	N	-0.721
2	C	-0.102
3	H	0.181
4	H	0.310
5	H	0.310
6	C	-0.425
7	C	-0.425
8	C	-0.415
9	C	-0.415
10	H	0.217
11	H	0.217
12	H	0.212
13	H	0.212
14	H	0.218
15	H	0.218
16	H	0.205
17	H	0.205

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

	x	y	z	Total
	1.353	0.090	0.000	1.356
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.334	3.879	0.000
y	3.879	-38.905	0.000
z	0.000	0.000	-38.601

Traceless
	x	y	z
x	-0.581	3.879	0.000
y	3.879	0.063	0.000
z	0.000	0.000	0.519

Polar
3z²-r²	1.037
x²-y²	-0.429
xy	3.879
xz	0.000
yz	0.000

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

	x	y	z
x	8.397	0.306	0.000
y	0.306	10.433	0.000
z	0.000	0.000	9.671

<r²> (average value of r²) Å²

<r²>	172.913
(<r²>)^1/2	13.150

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: PBEPBE/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)