CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G*

	hartrees
Energy at 0K	-251.843871
Energy at 298.15K	-251.857438
Nuclear repulsion energy	254.946608

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*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3510	3329	2.09
2	A	3151	2988	77.10
3	A	3128	2967	12.78
4	A	3099	2939	36.21
5	A	3081	2922	31.71
6	A	2951	2799	73.85
7	A	1704	1616	30.22
8	A	1556	1476	2.08
9	A	1531	1452	4.31
10	A	1436	1362	22.19
11	A	1358	1288	0.66
12	A	1333	1264	0.22
13	A	1266	1201	1.80
14	A	1222	1159	3.22
15	A	1148	1089	9.37
16	A	1079	1023	0.12
17	A	1007	955	17.10
18	A	927	879	36.68
19	A	908	861	28.77
20	A	884	839	63.83
21	A	772	733	1.43
22	A	545	517	2.81
23	A	465	441	10.76
24	A	186	176	1.27
25	A	3598	3412	0.01
26	A	3134	2972	7.42
27	A	3120	2959	36.13
28	A	3086	2926	30.19
29	A	3078	2918	28.79
30	A	1527	1448	2.52
31	A	1515	1437	0.17
32	A	1421	1348	2.12
33	A	1356	1286	0.31
34	A	1321	1252	0.13
35	A	1301	1233	1.31
36	A	1245	1181	0.09
37	A	1218	1155	0.52
38	A	1059	1004	0.09
39	A	994	943	0.00
40	A	968	918	3.36
41	A	833	790	0.01
42	A	636	603	0.05
43	A	357	338	14.44
44	A	250	237	35.81
45	A	47	45	0.08

Unscaled Zero Point Vibrational Energy (zpe) 35157.0 cm^-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 33339.4 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*

A	B	C
0.21366	0.10056	0.07515

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

Geometric Data calculated at mPW1PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.019	1.890	0.000
C2	0.000	0.849	0.000
H3	1.032	1.249	0.000
H4	-0.895	2.490	0.811
H5	-0.895	2.490	-0.811
C6	0.652	-1.351	0.776
C7	0.652	-1.351	-0.776
C8	-0.142	-0.102	-1.188
C9	-0.142	-0.102	1.188
H10	0.214	-2.263	-1.191
H11	0.214	-2.263	1.191
H12	1.677	-1.298	1.156
H13	1.677	-1.298	-1.156
H14	-1.208	-0.332	-1.299
H15	-1.208	-0.332	1.299
H16	0.201	0.333	-2.133
H17	0.201	0.333	2.133

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4561	2.1486	1.0163	1.0163	3.7280	3.7280	2.4790	2.4790	4.4923	4.4923	4.3322	4.3322	2.5811	2.5811	2.9090	2.9090
C2	1.4561		1.1068	2.0370	2.0370	2.4228	2.4228	1.5284	1.5284	3.3391	3.3391	2.9601	2.9601	2.1317	2.1317	2.2037	2.2037
H3	2.1486	1.1068		2.4313	2.4313	2.7400	2.7400	2.1483	2.1483	3.7975	3.7975	2.8707	2.8707	3.0344	3.0344	2.4655	2.4655
H4	1.0163	2.0370	2.4313		1.6223	4.1407	4.4345	3.3582	2.7245	5.2747	4.8945	4.5915	4.9834	3.5376	2.8808	3.8107	2.7570
H5	1.0163	2.0370	2.4313	1.6223		4.4345	4.1407	2.7245	3.3582	4.8945	5.2747	4.9834	4.5915	2.8808	3.5376	2.7570	3.8107
C6	3.7280	2.4228	2.7400	4.1407	4.4345		1.5526	2.4598	1.5368	2.2125	1.0934	1.0946	2.1884	2.9676	2.1846	3.3913	2.2086
C7	3.7280	2.4228	2.7400	4.4345	4.1407	1.5526		1.5368	2.4598	1.0934	2.2125	2.1884	1.0946	2.1846	2.9676	2.2086	3.3913
C8	2.4790	1.5284	2.1483	3.3582	2.7245	2.4598	1.5368		2.3758	2.1900	3.2338	3.1997	2.1779	1.0961	2.7157	1.0952	3.3666
C9	2.4790	1.5284	2.1483	2.7245	3.3582	1.5368	2.4598	2.3758		3.2338	2.1900	2.1779	3.1997	2.7157	1.0961	3.3666	1.0952
H10	4.4923	3.3391	3.7975	5.2747	4.8945	2.2125	1.0934	2.1900	3.2338		2.3830	2.9301	1.7532	2.3998	3.4570	2.7606	4.2173
H11	4.4923	3.3391	3.7975	4.8945	5.2747	1.0934	2.2125	3.2338	2.1900	2.3830		1.7532	2.9301	3.4570	2.3998	4.2173	2.7606
H12	4.3322	2.9601	2.8707	4.5915	4.9834	1.0946	2.1884	3.1997	2.1779	2.9301	1.7532		2.3129	3.9101	3.0461	3.9568	2.4063
H13	4.3322	2.9601	2.8707	4.9834	4.5915	2.1884	1.0946	2.1779	3.1997	1.7532	2.9301	2.3129		3.0461	3.9101	2.4063	3.9568
H14	2.5811	2.1317	3.0344	3.5376	2.8808	2.9676	2.1846	1.0961	2.7157	2.3998	3.4570	3.9101	3.0461		2.5984	1.7674	3.7693
H15	2.5811	2.1317	3.0344	2.8808	3.5376	2.1846	2.9676	2.7157	1.0961	3.4570	2.3998	3.0461	3.9101	2.5984		3.7693	1.7674
H16	2.9090	2.2037	2.4655	3.8107	2.7570	3.3913	2.2086	1.0952	3.3666	2.7606	4.2173	3.9568	2.4063	1.7674	3.7693		4.2655
H17	2.9090	2.2037	2.4655	2.7570	3.8107	2.2086	3.3913	3.3666	1.0952	4.2173	2.7606	2.4063	3.9568	3.7693	1.7674	4.2655

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	113.224	N1	C2	C8	112.305
N1	C2	C9	112.305	C2	N1	H4	109.671
C2	N1	H5	109.671	C2	C8	C7	104.452
C2	C8	H14	107.483	C2	C8	H16	113.237
C2	C9	C6	104.452	C2	C9	H15	107.483
C2	C9	H17	113.237	H3	C2	C8	108.152
H3	C2	C9	108.152	H4	N1	H5	105.914
C6	C7	C8	105.535	C6	C7	H10	112.317
C6	C7	H13	110.322	C6	C9	H15	111.031
C6	C9	H17	113.026	C7	C6	C9	105.535
C7	C6	H11	112.317	C7	C6	H12	110.322
C7	C8	H14	111.031	C7	C8	H16	113.026
C8	C2	C9	102.016	C8	C7	H10	111.630
C8	C7	H13	110.597	C9	C6	H11	111.630
C9	C6	H12	110.597	H10	C7	H13	106.510
H11	C6	H12	106.510	H14	C8	H16	107.519
H15	C9	H17	107.519

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	N	-0.757
2	C	-0.018
3	H	0.134
4	H	0.314
5	H	0.314
6	C	-0.336
7	C	-0.336
8	C	-0.329
9	C	-0.329
10	H	0.169
11	H	0.169
12	H	0.166
13	H	0.166
14	H	0.178
15	H	0.178
16	H	0.158
17	H	0.158

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

	x	y	z	Total
	1.125	0.720	0.000	1.336
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.627	1.528	0.000
y	1.528	-34.463	0.000
z	0.000	0.000	-37.418

Traceless
	x	y	z
x	-5.686	1.528	0.000
y	1.528	5.059	0.000
z	0.000	0.000	0.627

Polar
3z²-r²	1.253
x²-y²	-7.163
xy	1.528
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>	170.463
(<r²>)^1/2	13.056

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: mPW1PW91/6-31G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C5H11N (Cyclopentanamine)

using model chemistry: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)