CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-249.360508
Energy at 298.15K	-249.374108
HF Energy	-248.799569
Nuclear repulsion energy	251.932704

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 MP2/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3407	3252	4.04
2	A	3173	3029	60.29
3	A	3151	3008	4.50
4	A	3115	2973	22.62
5	A	3098	2957	21.85
6	A	2983	2847	59.02
7	A	1752	1672	16.96
8	A	1608	1535	1.65
9	A	1592	1519	5.47
10	A	1442	1377	22.32
11	A	1377	1314	0.12
12	A	1366	1304	0.37
13	A	1290	1231	2.71
14	A	1239	1183	0.17
15	A	1120	1069	4.01
16	A	1048	1000	0.12
17	A	1000	954	5.71
18	A	899	858	8.80
19	A	865	826	1.46
20	A	833	795	151.07
21	A	785	749	1.79
22	A	548	523	2.25
23	A	465	444	15.06
24	A	181	173	1.31
25	A	3505	3346	0.75
26	A	3158	3014	6.31
27	A	3139	2996	10.50
28	A	3102	2961	38.84
29	A	3095	2954	14.44
30	A	1586	1514	2.44
31	A	1578	1506	0.71
32	A	1447	1382	1.35
33	A	1382	1319	0.52
34	A	1353	1291	0.69
35	A	1333	1272	2.37
36	A	1265	1207	0.10
37	A	1236	1180	1.70
38	A	1047	999	0.05
39	A	1018	971	0.38
40	A	935	893	3.23
41	A	844	805	0.02
42	A	648	619	0.08
43	A	352	336	14.25
44	A	255	244	43.24
45	A	48	46	0.18

Unscaled Zero Point Vibrational Energy (zpe) 35330.0 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 33722.5 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 MP2/3-21G

A	B	C
0.20836	0.09805	0.07330

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

Geometric Data calculated at MP2/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.095	1.875	0.000
C2	0.000	0.866	0.000
H3	1.020	1.293	0.000
H4	-1.040	2.471	0.833
H5	-1.040	2.471	-0.833
C6	0.696	-1.357	0.791
C7	0.696	-1.357	-0.791
C8	-0.134	-0.098	-1.205
C9	-0.134	-0.098	1.205
H10	0.259	-2.274	-1.195
H11	0.259	-2.274	1.195
H12	1.721	-1.273	1.165
H13	1.721	-1.273	-1.165
H14	-1.199	-0.342	-1.287
H15	-1.199	-0.342	1.287
H16	0.209	0.341	-2.148
H17	0.209	0.341	2.148

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4891	2.1937	1.0253	1.0253	3.7784	3.7784	2.5040	2.5040	4.5254	4.5254	4.3821	4.3821	2.5657	2.5657	2.9443	2.9443
C2	1.4891		1.1059	2.0856	2.0856	2.4596	2.4596	1.5489	1.5489	3.3701	3.3701	2.9830	2.9830	2.1338	2.1338	2.2214	2.2214
H3	2.1937	1.1059		2.5147	2.5147	2.7843	2.7843	2.1722	2.1722	3.8388	3.8388	2.9047	2.9047	3.0419	3.0419	2.4861	2.4861
H4	1.0253	2.0856	2.5147		1.6655	4.2027	4.5052	3.4018	2.7495	5.3211	4.9330	4.6641	5.0632	3.5256	2.8534	3.8707	2.7975
H5	1.0253	2.0856	2.5147	1.6655		4.5052	4.2027	2.7495	3.4018	4.9330	5.3211	5.0632	4.6641	2.8534	3.5256	2.7975	3.8707
C6	3.7784	2.4596	2.7843	4.2027	4.5052		1.5815	2.5004	1.5627	2.2308	1.0941	1.0950	2.2102	2.9894	2.2056	3.4288	2.2274
C7	3.7784	2.4596	2.7843	4.5052	4.2027	1.5815		1.5627	2.5004	1.0941	2.2308	2.2102	1.0950	2.2056	2.9894	2.2274	3.4288
C8	2.5040	1.5489	2.1722	3.4018	2.7495	2.5004	1.5627		2.4090	2.2112	3.2629	3.2307	2.1961	1.0956	2.7208	1.0958	3.3988
C9	2.5040	1.5489	2.1722	2.7495	3.4018	1.5627	2.5004	2.4090		3.2629	2.2112	2.1961	3.2307	2.7208	1.0956	3.3988	1.0958
H10	4.5254	3.3701	3.8388	5.3211	4.9330	2.2308	1.0941	2.2112	3.2629		2.3897	2.9517	1.7727	2.4222	3.4670	2.7841	4.2449
H11	4.5254	3.3701	3.8388	4.9330	5.3211	1.0941	2.2308	3.2629	2.2112	2.3897		1.7727	2.9517	3.4670	2.4222	4.2449	2.7841
H12	4.3821	2.9830	2.9047	4.6641	5.0632	1.0950	2.2102	3.2307	2.1961	2.9517	1.7727		2.3307	3.9255	3.0673	3.9843	2.4207
H13	4.3821	2.9830	2.9047	5.0632	4.6641	2.2102	1.0950	2.1961	3.2307	1.7727	2.9517	2.3307		3.0673	3.9255	2.4207	3.9843
H14	2.5657	2.1338	3.0419	3.5256	2.8534	2.9894	2.2056	1.0956	2.7208	2.4222	3.4670	3.9255	3.0673		2.5746	1.7854	3.7749
H15	2.5657	2.1338	3.0419	2.8534	3.5256	2.2056	2.9894	2.7208	1.0956	3.4670	2.4222	3.0673	3.9255	2.5746		3.7749	1.7854
H16	2.9443	2.2214	2.4861	3.8707	2.7975	3.4288	2.2274	1.0958	3.3988	2.7841	4.2449	3.9843	2.4207	1.7854	3.7749		4.2967
H17	2.9443	2.2214	2.4861	2.7975	3.8707	2.2274	3.4288	3.3988	1.0958	4.2449	2.7841	2.4207	3.9843	3.7749	1.7854	4.2967

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	114.617	N1	C2	C8	111.011
N1	C2	C9	111.011	C2	N1	H4	110.744
C2	N1	H5	110.744	C2	C8	C7	104.458
C2	C8	H14	106.320	C2	C8	H16	113.159
C2	C9	C6	104.458	C2	C9	H15	106.320
C2	C9	H17	113.159	H3	C2	C8	108.669
H3	C2	C9	108.669	H4	N1	H5	108.634
C6	C7	C8	105.354	C6	C7	H10	111.677
C6	C7	H13	110.004	C6	C9	H15	110.915
C6	C9	H17	112.643	C7	C6	C9	105.354
C7	C6	H11	111.677	C7	C6	H12	110.004
C7	C8	H14	110.915	C7	C8	H16	112.643
C8	C2	C9	102.097	C8	C7	H10	111.450
C8	C7	H13	110.201	C9	C6	H11	111.450
C9	C6	H12	110.201	H10	C7	H13	108.154
H11	C6	H12	108.154	H14	C8	H16	109.122
H15	C9	H17	109.122

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	N	-0.659	-1.055
2	C	-0.057	0.412
3	H	0.155	-0.036
4	H	0.261	0.383
5	H	0.261	0.383
6	C	-0.375	-0.128
7	C	-0.375	-0.128
8	C	-0.361	-0.136
9	C	-0.361	-0.136
10	H	0.190	0.057
11	H	0.190	0.057
12	H	0.186	0.050
13	H	0.186	0.050
14	H	0.204	0.076
15	H	0.204	0.076
16	H	0.176	0.037
17	H	0.176	0.037

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

	x	y	z	Total
	1.049	0.867	0.000	1.361
CHELPG
AIM
ESP	1.041	0.866	0.000	1.354

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.041	0.964	0.000
y	0.964	-35.545	0.000
z	0.000	0.000	-38.855

Traceless
	x	y	z
x	-5.841	0.964	0.000
y	0.964	5.403	0.000
z	0.000	0.000	0.437

Polar
3z²-r²	0.875
x²-y²	-7.496
xy	0.964
xz	0.000
yz	0.000

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

	x	y	z
x	7.226	-0.697	0.000
y	-0.697	8.283	0.000
z	0.000	0.000	8.018

<r²> (average value of r²) Å²

<r²>	174.619
(<r²>)^1/2	13.214

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)