CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-251.871038
Energy at 298.15K	-251.884569
Nuclear repulsion energy	255.112429

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 mPW1PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3533	3373	0.65
2	A	3140	2998	68.23
3	A	3117	2976	11.13
4	A	3087	2947	36.28
5	A	3067	2928	30.33
6	A	2940	2807	65.10
7	A	1664	1589	25.89
8	A	1525	1456	2.20
9	A	1501	1433	3.49
10	A	1415	1351	21.31
11	A	1340	1279	0.92
12	A	1313	1254	0.23
13	A	1248	1192	1.66
14	A	1206	1151	3.16
15	A	1142	1090	9.44
16	A	1071	1022	0.08
17	A	993	948	12.42
18	A	920	878	16.81
19	A	902	861	17.31
20	A	874	835	85.64
21	A	763	729	1.17
22	A	542	518	2.96
23	A	461	440	9.07
24	A	183	175	1.03
25	A	3615	3451	0.35
26	A	3123	2981	6.65
27	A	3108	2967	34.88
28	A	3074	2935	26.15
29	A	3063	2924	28.41
30	A	1496	1429	1.91
31	A	1486	1419	0.08
32	A	1403	1339	2.07
33	A	1338	1277	0.06
34	A	1303	1244	0.11
35	A	1287	1229	1.04
36	A	1232	1177	0.12
37	A	1203	1148	0.29
38	A	1051	1004	0.10
39	A	981	937	0.01
40	A	962	918	2.79
41	A	824	786	0.01
42	A	634	605	0.04
43	A	355	339	9.62
44	A	238	227	29.12
45	A	40	38	0.07

Unscaled Zero Point Vibrational Energy (zpe) 34880.7 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 33300.6 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 mPW1PW91/6-31G(2df,p)

A	B	C
0.21388	0.10068	0.07522

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.155	2.140	0.000
C2	0.455	0.717	0.000
H3	1.539	0.500	0.000
H4	0.580	2.580	0.809
H5	0.580	2.580	-0.809
C6	-0.175	-1.489	0.776
C7	-0.175	-1.489	-0.776
C8	-0.175	-0.010	-1.188
C9	-0.175	-0.010	1.188
H10	-1.032	-2.023	-1.191
H11	-1.032	-2.023	1.191
H12	0.718	-1.994	1.156
H13	0.718	-1.994	-1.156
H14	-1.197	0.367	-1.302
H15	-1.197	0.367	1.302
H16	0.348	0.172	-2.131
H17	0.348	0.172	2.131

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4547	2.1459	1.0135	1.0135	3.7261	3.7261	2.4782	2.4782	4.4903	4.4903	4.3299	4.3299	2.5821	2.5821	2.9076	2.9076
C2	1.4547		1.1058	2.0349	2.0349	2.4215	2.4215	1.5278	1.5278	3.3369	3.3369	2.9590	2.9590	2.1317	2.1317	2.2023	2.2023
H3	2.1459	1.1058		2.4290	2.4290	2.7376	2.7376	2.1462	2.1462	3.7939	3.7939	2.8692	2.8692	3.0326	3.0326	2.4631	2.4631
H4	1.0135	2.0349	2.4290		1.6173	4.1385	4.4313	3.3556	2.7236	5.2710	4.8921	4.5896	4.9802	3.5364	2.8801	3.8072	2.7571
H5	1.0135	2.0349	2.4290	1.6173		4.4313	4.1385	2.7236	3.3556	4.8921	5.2710	4.9802	4.5896	2.8801	3.5364	2.7571	3.8072
C6	3.7261	2.4215	2.7376	4.1385	4.4313		1.5515	2.4586	1.5359	2.2108	1.0921	1.0934	2.1868	2.9680	2.1837	3.3885	2.2066
C7	3.7261	2.4215	2.7376	4.4313	4.1385	1.5515		1.5359	2.4586	1.0921	2.2108	2.1868	1.0934	2.1837	2.9680	2.2066	3.3885
C8	2.4782	1.5278	2.1462	3.3556	2.7236	2.4586	1.5359		2.3756	2.1887	3.2322	3.1981	2.1764	1.0954	2.7178	1.0937	3.3647
C9	2.4782	1.5278	2.1462	2.7236	3.3556	1.5359	2.4586	2.3756		3.2322	2.1887	2.1764	3.1981	2.7178	1.0954	3.3647	1.0937
H10	4.4903	3.3369	3.7939	5.2710	4.8921	2.2108	1.0921	2.1887	3.2322		2.3814	2.9271	1.7501	2.3988	3.4577	2.7582	4.2140
H11	4.4903	3.3369	3.7939	4.8921	5.2710	1.0921	2.2108	3.2322	2.1887	2.3814		1.7501	2.9271	3.4577	2.3988	4.2140	2.7582
H12	4.3299	2.9590	2.8692	4.5896	4.9802	1.0934	2.1868	3.1981	2.1764	2.9271	1.7501		2.3116	3.9094	3.0436	3.9538	2.4041
H13	4.3299	2.9590	2.8692	4.9802	4.5896	2.1868	1.0934	2.1764	3.1981	1.7501	2.9271	2.3116		3.0436	3.9094	2.4041	3.9538
H14	2.5821	2.1317	3.0326	3.5364	2.8801	2.9680	2.1837	1.0954	2.7178	2.3988	3.4577	3.9094	3.0436		2.6041	1.7644	3.7699
H15	2.5821	2.1317	3.0326	2.8801	3.5364	2.1837	2.9680	2.7178	1.0954	3.4577	2.3988	3.0436	3.9094	2.6041		3.7699	1.7644
H16	2.9076	2.2023	2.4631	3.8072	2.7571	3.3885	2.2066	1.0937	3.3647	2.7582	4.2140	3.9538	2.4041	1.7644	3.7699		4.2622
H17	2.9076	2.2023	2.4631	2.7571	3.8072	2.2066	3.3885	3.3647	1.0937	4.2140	2.7582	2.4041	3.9538	3.7699	1.7644	4.2622

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	113.173	N1	C2	C8	112.368
N1	C2	C9	112.368	C2	N1	H4	109.778
C2	N1	H5	109.778	C2	C8	C7	104.442
C2	C8	H14	107.565	C2	C8	H16	113.260
C2	C9	C6	104.442	C2	C9	H15	107.565
C2	C9	H17	113.260	H3	C2	C8	108.094
H3	C2	C9	108.094	H4	N1	H5	105.854
C6	C7	C8	105.561	C6	C7	H10	112.329
C6	C7	H13	110.339	C6	C9	H15	111.065
C6	C9	H17	113.019	C7	C6	C9	105.561
C7	C6	H11	112.329	C7	C6	H12	110.339
C7	C8	H14	111.065	C7	C8	H16	113.019
C8	C2	C9	102.058	C8	C7	H10	111.666
C8	C7	H13	110.606	C9	C6	H11	111.666
C9	C6	H12	110.606	H10	C7	H13	106.413
H11	C6	H12	106.413	H14	C8	H16	107.408
H15	C9	H17	107.408

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	N	-0.578
2	C	0.017
3	H	0.082
4	H	0.246
5	H	0.246
6	C	-0.263
7	C	-0.263
8	C	-0.249
9	C	-0.249
10	H	0.129
11	H	0.129
12	H	0.127
13	H	0.127
14	H	0.136
15	H	0.136
16	H	0.115
17	H	0.115

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

	x	y	z	Total
	1.177	0.023	0.000	1.177
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.995	3.420	0.000
y	3.420	-37.880	0.000
z	0.000	0.000	-37.374

Traceless
	x	y	z
x	-0.368	3.420	0.000
y	3.420	-0.196	0.000
z	0.000	0.000	0.564

Polar
3z²-r²	1.128
x²-y²	-0.114
xy	3.420
xz	0.000
yz	0.000

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

	x	y	z
x	7.715	0.294	0.000
y	0.294	9.617	0.000
z	0.000	0.000	8.861

<r²> (average value of r²) Å²

<r²>	170.260
(<r²>)^1/2	13.048

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: mPW1PW91/6-31G(2df,p)

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: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)