CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-251.001469
Energy at 298.15K	-251.015133
HF Energy	-250.184162
Nuclear repulsion energy	254.901360

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 MP2/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3494	3295	0.70
2	A'	3185	3003	63.08
3	A'	3163	2983	8.02
4	A'	3126	2948	31.68
5	A'	3108	2931	21.77
6	A'	2998	2828	60.26
7	A'	1719	1621	31.92
8	A'	1584	1494	1.73
9	A'	1561	1472	4.97
10	A'	1455	1372	20.35
11	A'	1374	1296	0.32
12	A'	1350	1273	0.15
13	A'	1284	1211	2.26
14	A'	1237	1166	3.00
15	A'	1156	1090	6.13
16	A'	1093	1030	0.06
17	A'	1024	965	21.45
18	A'	949	895	72.38
19	A'	925	873	24.17
20	A'	906	854	28.13
21	A'	788	743	1.38
22	A'	552	520	2.78
23	A'	479	452	11.32
24	A'	193	182	1.46
25	A"	3593	3389	0.11
26	A"	3169	2989	5.79
27	A"	3155	2975	19.15
28	A"	3115	2938	31.00
29	A"	3105	2928	24.63
30	A"	1558	1469	2.25
31	A"	1546	1458	0.47
32	A"	1443	1361	1.72
33	A"	1372	1294	0.34
34	A"	1332	1256	0.08
35	A"	1316	1241	1.53
36	A"	1260	1189	0.12
37	A"	1233	1163	0.68
38	A"	1077	1015	0.09
39	A"	1006	949	0.00
40	A"	981	926	3.46
41	A"	850	801	0.00
42	A"	637	601	0.03
43	A"	362	341	16.05
44	A"	265	250	36.35
45	A"	43	41	0.10

Unscaled Zero Point Vibrational Energy (zpe) 35560.3 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 33533.4 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 MP2/6-31G*

A	B	C
0.21379	0.10050	0.07520

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

Geometric Data calculated at MP2/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.173	2.138	0.000
C2	0.463	0.706	0.000
H3	1.545	0.475	0.000
H4	0.612	2.570	0.814
H5	0.612	2.570	-0.814
C6	-0.182	-1.487	0.777
C7	-0.182	-1.487	-0.777
C8	-0.182	-0.005	-1.185
C9	-0.182	-0.005	1.185
H10	-1.044	-2.018	-1.190
H11	-1.044	-2.018	1.190
H12	0.712	-1.991	1.158
H13	0.712	-1.991	-1.158
H14	-1.204	0.379	-1.281
H15	-1.204	0.379	1.281
H16	0.337	0.178	-2.132
H17	0.337	0.178	2.132

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4619	2.1565	1.0202	1.0202	3.7250	3.7250	2.4751	2.4751	4.4917	4.4917	4.3225	4.3225	2.5752	2.5752	2.9013	2.9013
C2	1.4619		1.1062	2.0391	2.0391	2.4143	2.4143	1.5251	1.5251	3.3329	3.3329	2.9453	2.9453	2.1277	2.1277	2.2002	2.2002
H3	2.1565	1.1062		2.4331	2.4331	2.7269	2.7269	2.1488	2.1488	3.7864	3.7864	2.8486	2.8486	3.0343	3.0343	2.4685	2.4685
H4	1.0202	2.0391	2.4331		1.6273	4.1341	4.4292	3.3549	2.7202	5.2731	4.8922	4.5746	4.9694	3.5332	2.8832	3.8045	2.7449
H5	1.0202	2.0391	2.4331	1.6273		4.4292	4.1341	2.7202	3.3549	4.8922	5.2731	4.9694	4.5746	2.8832	3.5332	2.7449	3.8045
C6	3.7250	2.4143	2.7269	4.1341	4.4292		1.5530	2.4582	1.5371	2.2116	1.0938	1.0947	2.1897	2.9604	2.1872	3.3916	2.2092
C7	3.7250	2.4143	2.7269	4.4292	4.1341	1.5530		1.5371	2.4582	1.0938	2.2116	2.1897	1.0947	2.1872	2.9604	2.2092	3.3916
C8	2.4751	1.5251	2.1488	3.3549	2.7202	2.4582	1.5371		2.3695	2.1898	3.2299	3.1983	2.1777	1.0960	2.6970	1.0958	3.3624
C9	2.4751	1.5251	2.1488	2.7202	3.3549	1.5371	2.4582	2.3695		3.2299	2.1898	2.1777	3.1983	2.6970	1.0960	3.3624	1.0958
H10	4.4917	3.3329	3.7864	5.2731	4.8922	2.2116	1.0938	2.1898	3.2299		2.3792	2.9320	1.7571	2.4047	3.4468	2.7605	4.2150
H11	4.4917	3.3329	3.7864	4.8922	5.2731	1.0938	2.2116	3.2299	2.1898	2.3792		1.7571	2.9320	3.4468	2.4047	4.2150	2.7605
H12	4.3225	2.9453	2.8486	4.5746	4.9694	1.0947	2.1897	3.1983	2.1777	2.9320	1.7571		2.3156	3.9037	3.0503	3.9584	2.4070
H13	4.3225	2.9453	2.8486	4.9694	4.5746	2.1897	1.0947	2.1777	3.1983	1.7571	2.9320	2.3156		3.0503	3.9037	2.4070	3.9584
H14	2.5752	2.1277	3.0343	3.5332	2.8832	2.9604	2.1872	1.0960	2.6970	2.4047	3.4468	3.9037	3.0503		2.5629	1.7716	3.7507
H15	2.5752	2.1277	3.0343	2.8832	3.5332	2.1872	2.9604	2.6970	1.0960	3.4468	2.4047	3.0503	3.9037	2.5629		3.7507	1.7716
H16	2.9013	2.2002	2.4685	3.8045	2.7449	3.3916	2.2092	1.0958	3.3624	2.7605	4.2150	3.9584	2.4070	1.7716	3.7507		4.2644
H17	2.9013	2.2002	2.4685	2.7449	3.8045	2.2092	3.3916	3.3624	1.0958	4.2150	2.7605	2.4070	3.9584	3.7507	1.7716	4.2644

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	113.502	N1	C2	C8	111.903
N1	C2	C9	111.903	C2	N1	H4	109.185
C2	N1	H5	109.185	C2	C8	C7	104.079
C2	C8	H14	107.408	C2	C8	H16	113.153
C2	C9	C6	104.079	C2	C9	H15	107.408
C2	C9	H17	113.153	H3	C2	C8	108.449
H3	C2	C9	108.449	H4	N1	H5	105.790
C6	C7	C8	105.402	C6	C7	H10	112.187
C6	C7	H13	110.385	C6	C9	H15	111.226
C6	C9	H17	113.009	C7	C6	C9	105.402
C7	C6	H11	112.187	C7	C6	H12	110.385
C7	C8	H14	111.226	C7	C8	H16	113.009
C8	C2	C9	101.946	C8	C7	H10	111.566
C8	C7	H13	110.552	C9	C6	H11	111.566
C9	C6	H12	110.552	H10	C7	H13	106.811
H11	C6	H12	106.811	H14	C8	H16	107.854
H15	C9	H17	107.854

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: MP2/6-31G*

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: MP2/6-31G*

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)