CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/3-21G

	hartrees
Energy at 0K	-250.475345
Energy at 298.15K	-250.488880
Nuclear repulsion energy	253.739615

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 mPW1PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3444	3287	2.50
2	A	3166	3023	56.12
3	A	3144	3001	5.73
4	A	3109	2968	22.17
5	A	3093	2952	26.49
6	A	2952	2818	70.18
7	A	1724	1646	22.46
8	A	1574	1503	3.39
9	A	1554	1483	8.98
10	A	1418	1354	30.44
11	A	1360	1299	0.68
12	A	1346	1285	0.75
13	A	1276	1218	1.87
14	A	1225	1169	0.25
15	A	1135	1083	4.06
16	A	1060	1012	0.11
17	A	1005	959	3.52
18	A	909	867	2.14
19	A	886	846	0.16
20	A	775	740	6.69
21	A	735	702	181.35
22	A	550	525	3.84
23	A	463	442	15.97
24	A	187	178	1.01
25	A	3542	3381	0.01
26	A	3150	3007	7.24
27	A	3132	2989	17.31
28	A	3095	2954	38.26
29	A	3089	2949	14.09
30	A	1546	1476	6.27
31	A	1537	1468	1.09
32	A	1418	1354	0.48
33	A	1366	1304	1.45
34	A	1337	1277	0.54
35	A	1316	1256	2.93
36	A	1250	1193	0.48
37	A	1226	1170	1.94
38	A	1051	1003	0.32
39	A	1012	966	0.25
40	A	949	906	4.27
41	A	839	801	0.01
42	A	647	618	0.13
43	A	353	337	14.02
44	A	242	231	43.20
45	A	40	38	0.09

Unscaled Zero Point Vibrational Energy (zpe) 35112.4 cm^-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 33518.3 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 mPW1PW91/3-21G

A	B	C
0.21160	0.09963	0.07456

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

Geometric Data calculated at mPW1PW91/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.072	1.864	0.000
C2	0.000	0.860	0.000
H3	1.026	1.276	0.000
H4	-1.043	2.454	0.835
H5	-1.043	2.454	-0.835
C6	0.692	-1.343	0.784
C7	0.692	-1.343	-0.784
C8	-0.139	-0.102	-1.192
C9	-0.139	-0.102	1.192
H10	0.262	-2.262	-1.190
H11	0.262	-2.262	1.190
H12	1.716	-1.255	1.158
H13	1.716	-1.255	-1.158
H14	-1.204	-0.349	-1.266
H15	-1.204	-0.349	1.266
H16	0.192	0.337	-2.139
H17	0.192	0.337	2.139

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4685	2.1789	1.0222	1.0222	3.7434	3.7434	2.4813	2.4813	4.4974	4.4974	4.3413	4.3413	2.5531	2.5531	2.9168	2.9168
C2	1.4685		1.1070	2.0792	2.0792	2.4390	2.4390	1.5385	1.5385	3.3523	3.3523	2.9603	2.9603	2.1248	2.1248	2.2109	2.2109
H3	2.1789	1.1070		2.5229	2.5229	2.7543	2.7543	2.1627	2.1627	3.8105	3.8105	2.8680	2.8680	3.0356	3.0356	2.4809	2.4809
H4	1.0222	2.0792	2.5229		1.6692	4.1749	4.4772	3.3846	2.7340	5.2958	4.9064	4.6342	5.0341	3.5062	2.8400	3.8537	2.7766
H5	1.0222	2.0792	2.5229	1.6692		4.4772	4.1749	2.7340	3.3846	4.9064	5.2958	5.0341	4.6342	2.8400	3.5062	2.7766	3.8537
C6	3.7434	2.4390	2.7543	4.1749	4.4772		1.5672	2.4773	1.5490	2.2191	1.0930	1.0944	2.1974	2.9639	2.1943	3.4082	2.2159
C7	3.7434	2.4390	2.7543	4.4772	4.1749	1.5672		1.5490	2.4773	1.0930	2.2191	2.1974	1.0944	2.1943	2.9639	2.2159	3.4082
C8	2.4813	1.5385	2.1627	3.3846	2.7340	2.4773	1.5490		2.3850	2.1979	3.2414	3.2094	2.1851	1.0952	2.6909	1.0947	3.3768
C9	2.4813	1.5385	2.1627	2.7340	3.3846	1.5490	2.4773	2.3850		3.2414	2.1979	2.1851	3.2094	2.6909	1.0952	3.3768	1.0947
H10	4.4974	3.3523	3.8105	5.2958	4.9064	2.2191	1.0930	2.1979	3.2414		2.3799	2.9399	1.7690	2.4119	3.4418	2.7681	4.2244
H11	4.4974	3.3523	3.8105	4.9064	5.2958	1.0930	2.2191	3.2414	2.1979	2.3799		1.7690	2.9399	3.4418	2.4119	4.2244	2.7681
H12	4.3413	2.9603	2.8680	4.6342	5.0341	1.0944	2.1974	3.2094	2.1851	2.9399	1.7690		2.3168	3.9022	3.0593	3.9665	2.4125
H13	4.3413	2.9603	2.8680	5.0341	4.6342	2.1974	1.0944	2.1851	3.2094	1.7690	2.9399	2.3168		3.0593	3.9022	2.4125	3.9665
H14	2.5531	2.1248	3.0356	3.5062	2.8400	2.9639	2.1943	1.0952	2.6909	2.4119	3.4418	3.9022	3.0593		2.5330	1.7831	3.7440
H15	2.5531	2.1248	3.0356	2.8400	3.5062	2.1943	2.9639	2.6909	1.0952	3.4418	2.4119	3.0593	3.9022	2.5330		3.7440	1.7831
H16	2.9168	2.2109	2.4809	3.8537	2.7766	3.4082	2.2159	1.0947	3.3768	2.7681	4.2244	3.9665	2.4125	1.7831	3.7440		4.2787
H17	2.9168	2.2109	2.4809	2.7766	3.8537	2.2159	3.4082	3.3768	1.0947	4.2244	2.7681	2.4125	3.9665	3.7440	1.7831	4.2787

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	114.830	N1	C2	C8	111.188
N1	C2	C9	111.188	C2	N1	H4	111.939
C2	N1	H5	111.939	C2	C8	C7	104.366
C2	C8	H14	106.341	C2	C8	H16	113.122
C2	C9	C6	104.366	C2	C9	H15	106.341
C2	C9	H17	113.122	H3	C2	C8	108.576
H3	C2	C9	108.576	H4	N1	H5	109.471
C6	C7	C8	105.305	C6	C7	H10	111.826
C6	C7	H13	110.027	C6	C9	H15	111.000
C6	C9	H17	112.770	C7	C6	C9	105.305
C7	C6	H11	111.826	C7	C6	H12	110.027
C7	C8	H14	111.000	C7	C8	H16	112.770
C8	C2	C9	101.631	C8	C7	H10	111.421
C8	C7	H13	110.325	C9	C6	H11	111.421
C9	C6	H12	110.325	H10	C7	H13	107.946
H11	C6	H12	107.946	H14	C8	H16	109.018
H15	C9	H17	109.018

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)

Number	Element	Mulliken
1	N	-0.695
2	C	-0.096
3	H	0.185
4	H	0.279
5	H	0.279
6	C	-0.436
7	C	-0.436
8	C	-0.414
9	C	-0.414
10	H	0.219
11	H	0.219
12	H	0.216
13	H	0.216
14	H	0.233
15	H	0.233
16	H	0.204
17	H	0.204

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

	x	y	z	Total
	0.969	0.893	0.000	1.317
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.580	0.713	0.000
y	0.713	-34.167	0.000
z	0.000	0.000	-37.457

Traceless
	x	y	z
x	-5.768	0.713	0.000
y	0.713	5.351	0.000
z	0.000	0.000	0.417

Polar
3z²-r²	0.834
x²-y²	-7.412
xy	0.713
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>	171.594
(<r²>)^1/2	13.099

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: mPW1PW91/3-21G

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: mPW1PW91/3-21G

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)