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	hartrees
Energy at 0K	-211.218536
Energy at 298.15K	-211.230294
Nuclear repulsion energy	191.336293

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3776	3431	1.38
2	A'	3235	2940	96.72
3	A'	3208	2915	7.16
4	A'	3191	2900	58.03
5	A'	3080	2799	150.33
6	A'	1659	1507	0.63
7	A'	1630	1481	4.14
8	A'	1527	1387	2.62
9	A'	1437	1305	1.72
10	A'	1363	1239	2.90
11	A'	1331	1209	8.38
12	A'	1142	1037	0.52
13	A'	1068	970	2.77
14	A'	1009	917	14.06
15	A'	957	869	10.09
16	A'	939	853	44.44
17	A'	826	750	23.00
18	A'	621	564	45.78
19	A'	302	275	3.70
20	A"	3212	2918	29.93
21	A"	3198	2906	89.57
22	A"	3178	2888	16.39
23	A"	3075	2794	41.57
24	A"	1641	1491	1.21
25	A"	1609	1462	0.47
26	A"	1575	1431	12.12
27	A"	1450	1317	5.21
28	A"	1432	1301	22.95
29	A"	1357	1233	4.15
30	A"	1313	1193	0.25
31	A"	1234	1121	12.18
32	A"	1194	1085	4.69
33	A"	991	901	0.01
34	A"	934	849	2.61
35	A"	683	621	1.02
36	A"	71	64	0.10

Atom	x (Å)	y (Å)	z (Å)
N1	0.507	-1.101	0.000
H2	0.398	-2.092	0.000
C3	-0.097	-0.465	1.156
C4	-0.097	-0.465	-1.156
C5	-0.097	1.020	0.774
C6	-0.097	1.020	-0.774
H7	-1.121	-0.807	1.325
H8	-1.121	-0.807	-1.325
H9	0.471	-0.670	2.054
H10	0.471	-0.670	-2.054
H11	0.793	1.505	1.151
H12	0.793	1.505	-1.151
H13	-0.951	1.540	1.189
H14	-0.951	1.540	-1.189

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		0.9971	1.4513	1.4513	2.3376	2.3376	2.1192	2.1192	2.0994	2.0994	2.8634	2.8634	3.2427	3.2427
H2	0.9971		2.0564	2.0564	3.2451	3.2451	2.3900	2.3900	2.4998	2.4998	3.7976	3.7976	4.0528	4.0528
C3	1.4513	2.0564		2.3119	1.5336	2.4352	1.0921	2.7051	1.0824	3.2665	2.1619	3.1618	2.1793	3.2013
C4	1.4513	2.0564	2.3119		2.4352	1.5336	2.7051	1.0921	3.2665	1.0824	3.1618	2.1619	3.2013	2.1793
C5	2.3376	3.2451	1.5336	2.4352		1.5479	2.1655	2.9648	2.1949	3.3433	1.0818	2.1759	1.0823	2.2030
C6	2.3376	3.2451	2.4352	1.5336	1.5479		2.9648	2.1655	3.3433	2.1949	2.1759	1.0818	2.2030	1.0823
H7	2.1192	2.3900	1.0921	2.7051	2.1655	2.9648		2.6492	1.7561	3.7374	3.0064	3.8908	2.3569	3.4433
H8	2.1192	2.3900	2.7051	1.0921	2.9648	2.1655	2.6492		3.7374	1.7561	3.8908	3.0064	3.4433	2.3569
H9	2.0994	2.4998	1.0824	3.2665	2.1949	3.3433	1.7561	3.7374		4.1086	2.3767	3.8871	2.7661	4.1742
H10	2.0994	2.4998	3.2665	1.0824	3.3433	2.1949	3.7374	1.7561	4.1086		3.8871	2.3767	4.1742	2.7661
H11	2.8634	3.7976	2.1619	3.1618	1.0818	2.1759	3.0064	3.8908	2.3767	3.8871		2.3026	1.7449	2.9192
H12	2.8634	3.7976	3.1618	2.1619	2.1759	1.0818	3.8908	3.0064	3.8871	2.3767	2.3026		2.9192	1.7449
H13	3.2427	4.0528	2.1793	3.2013	1.0823	2.2030	2.3569	3.4433	2.7661	4.1742	1.7449	2.9192		2.3786
H14	3.2427	4.0528	3.2013	2.1793	2.2030	1.0823	3.4433	2.3569	4.1742	2.7661	2.9192	1.7449	2.3786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	103.066	N1	C3	H7	112.087
N1	C3	H9	111.079	N1	C4	C6	103.066
N1	C4	H8	112.087	N1	C4	H10	111.079
H2	N1	C3	112.954	H2	N1	C4	112.954
C3	N1	C4	105.596	C3	C5	C6	104.424
C3	C5	H11	110.312	C3	C5	H13	111.678
C4	C6	C5	104.424	C4	C6	H12	110.312
C4	C6	H14	111.678	C5	C3	H7	109.983
C5	C3	H9	112.949	C5	C6	H12	110.414
C5	C6	H14	112.568	C6	C4	H8	109.983
C6	C4	H10	112.949	C6	C5	H11	110.414
C6	C5	H13	112.568	H7	C3	H9	107.718
H8	C4	H10	107.718	H11	C5	H13	107.471
H12	C6	H14	107.471

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: HF/6-311+G(3df,2p)

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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Number	Element	Mulliken
1	N	-1.086
2	H	0.177
3	C	0.142
4	C	0.142
5	C	-0.156
6	C	-0.156
7	H	0.121
8	H	0.121
9	H	0.108
10	H	0.108
11	H	0.124
12	H	0.124
13	H	0.117
14	H	0.117

	x	y	z	Total
	-1.021	-0.201	0.000	1.041
CHELPG
AIM
ESP

	x	y	z
x	7.000	-0.116	0.000
y	-0.116	7.815	0.000
z	0.000	0.000	8.170

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H9N (Pyrrolidine)

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)