CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/6-31+G**

	hartrees
Energy at 0K	-251.192849
Energy at 298.15K	-251.206501
HF Energy	-250.211412
Nuclear repulsion energy	254.930955

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 MP3=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3600	3354	0.59
2	A'	3207	2988	81.59
3	A'	3185	2967	11.26
4	A'	3153	2937	38.06
5	A'	3134	2919	34.60
6	A'	3033	2826	60.84
7	A'	1715	1598	42.83
8	A'	1578	1470	2.01
9	A'	1554	1447	4.30
10	A'	1461	1361	26.27
11	A'	1380	1286	0.85
12	A'	1354	1261	0.87
13	A'	1284	1197	1.97
14	A'	1237	1153	1.92
15	A'	1161	1081	11.66
16	A'	1089	1014	0.24
17	A'	1015	946	10.53
18	A'	936	872	28.07
19	A'	915	852	17.88
20	A'	887	826	83.29
21	A'	782	729	0.35
22	A'	554	516	3.45
23	A'	475	442	9.54
24	A'	188	176	1.22
25	A"	3691	3439	0.92
26	A"	3191	2973	7.52
27	A"	3177	2959	33.48
28	A"	3139	2925	38.39
29	A"	3130	2916	26.03
30	A"	1551	1445	2.51
31	A"	1539	1434	0.10
32	A"	1445	1346	1.49
33	A"	1379	1285	0.19
34	A"	1339	1247	0.24
35	A"	1310	1221	0.67
36	A"	1259	1173	0.09
37	A"	1235	1151	0.68
38	A"	1075	1001	0.04
39	A"	1009	940	0.01
40	A"	976	909	3.42
41	A"	847	789	0.00
42	A"	644	600	0.00
43	A"	361	337	12.24
44	A"	240	224	35.34
45	A"	46	43	0.07

Unscaled Zero Point Vibrational Energy (zpe) 35729.4 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 33285.5 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 MP3=FULL/6-31+G**

A	B	C
0.21353	0.10040	0.07501

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

Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.169	2.144	0.000
C2	0.457	0.711	0.000
H3	1.536	0.495	0.000
H4	0.568	2.592	0.815
H5	0.568	2.592	-0.815
C6	-0.177	-1.492	0.778
C7	-0.177	-1.492	-0.778
C8	-0.177	-0.008	-1.190
C9	-0.177	-0.008	1.190
H10	-1.036	-2.020	-1.188
H11	-1.036	-2.020	1.188
H12	0.713	-1.993	1.157
H13	0.713	-1.993	-1.157
H14	-1.196	0.368	-1.300
H15	-1.196	0.368	1.300
H16	0.348	0.171	-2.128
H17	0.348	0.171	2.128

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4611	2.1417	1.0125	1.0125	3.7339	3.7339	2.4831	2.4831	4.4943	4.4943	4.3295	4.3295	2.5887	2.5887	2.9073	2.9073
C2	1.4611		1.0998	2.0526	2.0526	2.4211	2.4211	1.5284	1.5284	3.3319	3.3319	2.9523	2.9523	2.1304	2.1304	2.1982	2.1982
H3	2.1417	1.0998		2.4490	2.4490	2.7361	2.7361	2.1454	2.1454	3.7880	3.7880	2.8642	2.8642	3.0272	3.0272	2.4581	2.4581
H4	1.0125	2.0526	2.4490		1.6308	4.1513	4.4463	3.3669	2.7303	5.2777	4.8970	4.5995	4.9929	3.5392	2.8786	3.8173	2.7625
H5	1.0125	2.0526	2.4490	1.6308		4.4463	4.1513	2.7303	3.3669	4.8970	5.2777	4.9929	4.5995	2.8786	3.5392	2.7625	3.8173
C6	3.7339	2.4211	2.7361	4.1513	4.4463		1.5553	2.4643	1.5400	2.2088	1.0883	1.0896	2.1877	2.9688	2.1842	3.3888	2.2056
C7	3.7339	2.4211	2.7361	4.4463	4.1513	1.5553		1.5400	2.4643	1.0883	2.2088	2.1877	1.0896	2.1842	2.9688	2.2056	3.3888
C8	2.4831	1.5284	2.1454	3.3669	2.7303	2.4643	1.5400		2.3798	2.1876	3.2309	3.1998	2.1754	1.0912	2.7161	1.0901	3.3640
C9	2.4831	1.5284	2.1454	2.7303	3.3669	1.5400	2.4643	2.3798		3.2309	2.1876	2.1754	3.1998	2.7161	1.0912	3.3640	1.0901
H10	4.4943	3.3319	3.7880	5.2777	4.8970	2.2088	1.0883	2.1876	3.2309		2.3754	2.9252	1.7495	2.3966	3.4524	2.7571	4.2084
H11	4.4943	3.3319	3.7880	4.8970	5.2777	1.0883	2.2088	3.2309	2.1876	2.3754		1.7495	2.9252	3.4524	2.3966	4.2084	2.7571
H12	4.3295	2.9523	2.8642	4.5995	4.9929	1.0896	2.1877	3.1998	2.1754	2.9252	1.7495		2.3138	3.9056	3.0395	3.9502	2.3994
H13	4.3295	2.9523	2.8642	4.9929	4.5995	2.1877	1.0896	2.1754	3.1998	1.7495	2.9252	2.3138		3.0395	3.9056	2.3994	3.9502
H14	2.5887	2.1304	3.0272	3.5392	2.8786	2.9688	2.1842	1.0912	2.7161	2.3966	3.4524	3.9056	3.0395		2.5996	1.7632	3.7646
H15	2.5887	2.1304	3.0272	2.8786	3.5392	2.1842	2.9688	2.7161	1.0912	3.4524	2.3966	3.0395	3.9056	2.5996		3.7646	1.7632
H16	2.9073	2.1982	2.4581	3.8173	2.7625	3.3888	2.2056	1.0901	3.3640	2.7571	4.2084	3.9502	2.3994	1.7632	3.7646		4.2559
H17	2.9073	2.1982	2.4581	2.7625	3.8173	2.2056	3.3888	3.3640	1.0901	4.2084	2.7571	2.3994	3.9502	3.7646	1.7632	4.2559

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	112.738	N1	C2	C8	112.299
N1	C2	C9	112.299	C2	N1	H4	110.850
C2	N1	H5	110.850	C2	C8	C7	104.190
C2	C8	H14	107.654	C2	C8	H16	113.103
C2	C9	C6	104.190	C2	C9	H15	107.654
C2	C9	H17	113.103	H3	C2	C8	108.326
H3	C2	C9	108.326	H4	N1	H5	107.296
C6	C7	C8	105.528	C6	C7	H10	112.134
C6	C7	H13	110.368	C6	C9	H15	111.071
C6	C9	H17	112.867	C7	C6	C9	105.528
C7	C6	H11	112.134	C7	C6	H12	110.368
C7	C8	H14	111.071	C7	C8	H16	112.867
C8	C2	C9	102.250	C8	C7	H10	111.518
C8	C7	H13	110.466	C9	C6	H11	111.518
C9	C6	H12	110.466	H10	C7	H13	106.884
H11	C6	H12	106.884	H14	C8	H16	107.860
H15	C9	H17	107.860

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: MP3=FULL/6-31+G**

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: MP3=FULL/6-31+G**

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)