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	hartrees
Energy at 0K	-211.925955
Energy at 298.15K	-211.937555
HF Energy	-211.160289
Nuclear repulsion energy	191.064712

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3599	3363	0.47
2	A'	3231	3019	47.10
3	A'	3186	2977	11.39
4	A'	3166	2958	35.87
5	A'	3041	2842	117.03
6	A'	1587	1483	0.86
7	A'	1562	1460	3.05
8	A'	1440	1346	3.05
9	A'	1364	1274	1.29
10	A'	1284	1200	0.96
11	A'	1265	1182	7.79
12	A'	1106	1034	0.56
13	A'	1037	969	5.19
14	A'	980	915	3.09
15	A'	939	878	4.59
16	A'	917	857	67.66
17	A'	792	740	24.28
18	A'	592	553	41.04
19	A'	316	296	4.46
20	A"	3214	3003	0.53
21	A"	3182	2974	55.49
22	A"	3157	2950	16.87
23	A"	3039	2840	37.97
24	A"	1569	1466	2.30
25	A"	1540	1439	0.56
26	A"	1466	1370	3.73
27	A"	1365	1275	11.78
28	A"	1340	1252	12.60
29	A"	1281	1197	8.51
30	A"	1233	1152	1.06
31	A"	1166	1089	9.77
32	A"	1135	1060	0.29
33	A"	970	906	0.14
34	A"	897	838	2.50
35	A"	636	595	0.64
36	A"	68	64	0.18

Atom	x (Å)	y (Å)	z (Å)
N1	0.558	-1.080	0.000
H2	0.449	-2.088	0.000
C3	-0.108	-0.469	1.149
C4	-0.108	-0.469	-1.149
C5	-0.108	1.017	0.773
C6	-0.108	1.017	-0.773
H7	-1.143	-0.819	1.273
H8	-1.143	-0.819	-1.273
H9	0.432	-0.679	2.071
H10	0.432	-0.679	-2.071
H11	0.790	1.499	1.154
H12	0.790	1.499	-1.154
H13	-0.966	1.536	1.193
H14	-0.966	1.536	-1.193

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0147	1.4615	1.4615	2.3313	2.3313	2.1403	2.1403	2.1131	2.1131	2.8341	2.8341	3.2544	3.2544
H2	1.0147		2.0621	2.0621	3.2479	3.2479	2.4013	2.4013	2.5051	2.5051	3.7834	3.7834	4.0702	4.0702
C3	1.4615	2.0621		2.2977	1.5324	2.4292	1.0997	2.6565	1.0890	3.2715	2.1626	3.1590	2.1821	3.2005
C4	1.4615	2.0621	2.2977		2.4292	1.5324	2.6565	1.0997	3.2715	1.0890	3.1590	2.1626	3.2005	2.1821
C5	2.3313	3.2479	1.5324	2.4292		1.5464	2.1655	2.9368	2.2026	3.3550	1.0876	2.1798	1.0881	2.2075
C6	2.3313	3.2479	2.4292	1.5324	1.5464		2.9368	2.1655	3.3550	2.2026	2.1798	1.0876	2.2075	1.0881
H7	2.1403	2.4013	1.0997	2.6565	2.1655	2.9368		2.5451	1.7714	3.6986	3.0198	3.8721	2.3630	3.4140
H8	2.1403	2.4013	2.6565	1.0997	2.9368	2.1655	2.5451		3.6986	1.7714	3.8721	3.0198	3.4140	2.3630
H9	2.1131	2.5051	1.0890	3.2715	2.2026	3.3550	1.7714	3.6986		4.1420	2.3898	3.9078	2.7634	4.1854
H10	2.1131	2.5051	3.2715	1.0890	3.3550	2.2026	3.6986	1.7714	4.1420		3.9078	2.3898	4.1854	2.7634
H11	2.8341	3.7834	2.1626	3.1590	1.0876	2.1798	3.0198	3.8721	2.3898	3.9078		2.3079	1.7572	2.9315
H12	2.8341	3.7834	3.1590	2.1626	2.1798	1.0876	3.8721	3.0198	3.9078	2.3898	2.3079		2.9315	1.7572
H13	3.2544	4.0702	2.1821	3.2005	1.0881	2.2075	2.3630	3.4140	2.7634	4.1854	1.7572	2.9315		2.3856
H14	3.2544	4.0702	3.2005	2.1821	2.2075	1.0881	3.4140	2.3630	4.1854	2.7634	2.9315	1.7572	2.3856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.261	N1	C3	H7	112.609
N1	C3	H9	111.053	N1	C4	C6	102.261
N1	C4	H8	112.609	N1	C4	H10	111.053
H2	N1	C3	111.496	H2	N1	C4	111.496
C3	N1	C4	103.644	C3	C5	C6	104.190
C3	C5	H11	110.108	C3	C5	H13	111.633
C4	C6	C5	104.190	C4	C6	H12	110.108
C4	C6	H14	111.633	C5	C3	H7	109.622
C5	C3	H9	113.246	C5	C6	H12	110.494
C5	C6	H14	112.683	C6	C4	H8	109.622
C6	C4	H10	113.246	C6	C5	H11	110.494
C6	C5	H13	112.683	H7	C3	H9	108.060
H8	C4	H10	108.060	H11	C5	H13	107.738
H12	C6	H14	107.738

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: MP2=FULL/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 C4H9N (Pyrrolidine)

using model chemistry: MP2=FULL/6-31G**

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)