CCCBDB calculation results Page

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

Energy calculated at MP2/Def2TZVPP

	hartrees
Energy at 0K	-251.360267
Energy at 298.15K	-251.373790
HF Energy	-250.284075
Nuclear repulsion energy	255.667288

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3521	3350	0.05
2	A'	3168	3014	53.46
3	A'	3143	2990	8.61
4	A'	3107	2957	36.60
5	A'	3084	2935	23.46
6	A'	2991	2846	49.77
7	A'	1651	1571	26.67
8	A'	1528	1454	3.07
9	A'	1505	1432	5.41
10	A'	1408	1339	23.83
11	A'	1336	1271	0.08
12	A'	1315	1251	0.49
13	A'	1249	1188	1.65
14	A'	1202	1144	2.04
15	A'	1136	1081	9.68
16	A'	1068	1017	0.13
17	A'	991	943	8.88
18	A'	920	876	12.91
19	A'	901	858	5.29
20	A'	870	828	99.53
21	A'	767	729	0.58
22	A'	541	515	4.03
23	A'	465	442	8.13
24	A'	192	183	1.13
25	A"	3614	3439	2.24
26	A"	3150	2997	5.23
27	A"	3135	2983	27.82
28	A"	3096	2946	24.19
29	A"	3081	2932	25.21
30	A"	1501	1428	3.58
31	A"	1490	1418	0.35
32	A"	1395	1327	0.53
33	A"	1332	1268	0.19
34	A"	1303	1239	0.01
35	A"	1286	1223	0.86
36	A"	1229	1169	0.39
37	A"	1201	1143	0.44
38	A"	1053	1002	0.07
39	A"	982	934	0.07
40	A"	962	915	3.82
41	A"	828	788	0.00
42	A"	625	594	0.00
43	A"	354	337	10.90
44	A"	234	223	27.45
45	A"	32	30	0.11

Unscaled Zero Point Vibrational Energy (zpe) 34969.6 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 33273.6 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 MP2/Def2TZVPP

A	B	C
0.21506	0.10097	0.07563

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

Geometric Data calculated at MP2/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.198	2.137	0.000
C2	0.464	0.701	0.000
H3	1.537	0.459	0.000
H4	0.635	2.566	0.807
H5	0.635	2.566	-0.807
C6	-0.188	-1.485	0.776
C7	-0.188	-1.485	-0.776
C8	-0.188	-0.005	-1.182
C9	-0.188	-0.005	1.182
H10	-1.045	-2.015	-1.187
H11	-1.045	-2.015	1.187
H12	0.703	-1.983	1.154
H13	0.703	-1.983	-1.154
H14	-1.207	0.379	-1.270
H15	-1.207	0.379	1.270
H16	0.323	0.178	-2.127
H17	0.323	0.178	2.127

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4607	2.1466	1.0137	1.0137	3.7240	3.7240	2.4763	2.4763	4.4934	4.4934	4.3077	4.3077	2.5836	2.5836	2.8943	2.8943
C2	1.4607		1.0996	2.0400	2.0400	2.4092	2.4092	1.5232	1.5232	3.3258	3.3258	2.9306	2.9306	2.1229	2.1229	2.1950	2.1950
H3	2.1466	1.0996		2.4301	2.4301	2.7126	2.7126	2.1421	2.1421	3.7678	3.7678	2.8263	2.8263	3.0240	3.0240	2.4654	2.4654
H4	1.0137	2.0400	2.4301		1.6150	4.1341	4.4269	3.3534	2.7254	5.2715	4.8942	4.5626	4.9541	3.5343	2.8967	3.7965	2.7464
H5	1.0137	2.0400	2.4301	1.6150		4.4269	4.1341	2.7254	3.3534	4.8942	5.2715	4.9541	4.5626	2.8967	3.5343	2.7464	3.7965
C6	3.7240	2.4092	2.7126	4.1341	4.4269		1.5517	2.4544	1.5349	2.2065	1.0880	1.0890	2.1831	2.9484	2.1801	3.3843	2.2028
C7	3.7240	2.4092	2.7126	4.4269	4.1341	1.5517		1.5349	2.4544	1.0880	2.2065	2.1831	1.0890	2.1801	2.9484	2.2028	3.3843
C8	2.4763	1.5232	2.1421	3.3534	2.7254	2.4544	1.5349		2.3638	2.1851	3.2230	3.1879	2.1700	1.0914	2.6820	1.0900	3.3532
C9	2.4763	1.5232	2.1421	2.7254	3.3534	1.5349	2.4544	2.3638		3.2230	2.1851	2.1700	3.1879	2.6820	1.0914	3.3532	1.0900
H10	4.4934	3.3258	3.7678	5.2715	4.8942	2.2065	1.0880	2.1851	3.2230		2.3747	2.9220	1.7490	2.4004	3.4339	2.7499	4.2029
H11	4.4934	3.3258	3.7678	4.8942	5.2715	1.0880	2.2065	3.2230	2.1851	2.3747		1.7490	2.9220	3.4339	2.4004	4.2029	2.7499
H12	4.3077	2.9306	2.8263	4.5626	4.9541	1.0890	2.1831	3.1879	2.1700	2.9220	1.7490		2.3071	3.8853	3.0393	3.9467	2.4003
H13	4.3077	2.9306	2.8263	4.9541	4.5626	2.1831	1.0890	2.1700	3.1879	1.7490	2.9220	2.3071		3.0393	3.8853	2.4003	3.9467
H14	2.5836	2.1229	3.0240	3.5343	2.8967	2.9484	2.1801	1.0914	2.6820	2.4004	3.4339	3.8853	3.0393		2.5391	1.7647	3.7304
H15	2.5836	2.1229	3.0240	2.8967	3.5343	2.1801	2.9484	2.6820	1.0914	3.4339	2.4004	3.0393	3.8853	2.5391		3.7304	1.7647
H16	2.8943	2.1950	2.4654	3.7965	2.7464	3.3843	2.2028	1.0900	3.3532	2.7499	4.2029	3.9467	2.4003	1.7647	3.7304		4.2542
H17	2.8943	2.1950	2.4654	2.7464	3.7965	2.2028	3.3843	3.3532	1.0900	4.2029	2.7499	2.4003	3.9467	3.7304	1.7647	4.2542

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	113.192	N1	C2	C8	112.158
N1	C2	C9	112.158	C2	N1	H4	109.747
C2	N1	H5	109.747	C2	C8	C7	103.963
C2	C8	H14	107.419	C2	C8	H16	113.232
C2	C9	C6	103.963	C2	C9	H15	107.419
C2	C9	H17	113.232	H3	C2	C8	108.437
H3	C2	C9	108.437	H4	N1	H5	105.603
C6	C7	C8	105.338	C6	C7	H10	112.223
C6	C7	H13	110.293	C6	C9	H15	111.094
C6	C9	H17	113.017	C7	C6	C9	105.338
C7	C6	H11	112.223	C7	C6	H12	110.293
C7	C8	H14	111.094	C7	C8	H16	113.017
C8	C2	C9	101.778	C8	C7	H10	111.699
C8	C7	H13	110.428	C9	C6	H11	111.699
C9	C6	H12	110.428	H10	C7	H13	106.913
H11	C6	H12	106.913	H14	C8	H16	107.992
H15	C9	H17	107.992

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: MP2/Def2TZVPP

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: MP2/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)