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	hartrees
Energy at 0K	-212.539001
Energy at 298.15K	-212.550551
Nuclear repulsion energy	191.639742

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3571	3418	0.15
2	A'	3143	3008	55.92
3	A'	3104	2971	12.30
4	A'	3090	2958	39.71
5	A'	2949	2823	146.04
6	A'	1531	1465	0.76
7	A'	1504	1440	5.52
8	A'	1400	1340	1.07
9	A'	1322	1265	1.58
10	A'	1254	1200	1.76
11	A'	1229	1177	7.32
12	A'	1081	1035	0.29
13	A'	1013	969	1.23
14	A'	961	919	8.44
15	A'	924	884	1.45
16	A'	884	846	57.59
17	A'	768	735	26.19
18	A'	573	549	45.02
19	A'	295	282	3.29
20	A"	3122	2988	0.45
21	A"	3097	2964	88.19
22	A"	3083	2951	6.63
23	A"	2948	2821	44.21
24	A"	1511	1446	0.32
25	A"	1485	1421	0.74
26	A"	1445	1383	8.33
27	A"	1331	1274	5.20
28	A"	1312	1256	17.30
29	A"	1250	1197	6.13
30	A"	1208	1156	0.82
31	A"	1149	1100	12.66
32	A"	1112	1064	0.07
33	A"	951	910	0.24
34	A"	876	838	2.52
35	A"	632	605	0.65
36	A"	82	79	0.06

Atom	x (Å)	y (Å)	z (Å)
N1	0.538	-1.084	0.000
H2	0.440	-2.088	0.000
C3	-0.103	-0.466	1.147
C4	-0.103	-0.466	-1.147
C5	-0.103	1.014	0.770
C6	-0.103	1.014	-0.770
H7	-1.137	-0.813	1.288
H8	-1.137	-0.813	-1.288
H9	0.446	-0.673	2.063
H10	0.446	-0.673	-2.063
H11	0.791	1.499	1.151
H12	0.791	1.499	-1.151
H13	-0.961	1.535	1.189
H14	-0.961	1.535	-1.189

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0091	1.4518	1.4518	2.3248	2.3248	2.1306	2.1306	2.1056	2.1056	2.8391	2.8391	3.2428	3.2428
H2	1.0091		2.0595	2.0595	3.2422	3.2422	2.4032	2.4032	2.5017	2.5017	3.7837	3.7837	4.0622	4.0622
C3	1.4518	2.0595		2.2937	1.5272	2.4220	1.0997	2.6682	1.0882	3.2632	2.1594	3.1534	2.1772	3.1930
C4	1.4518	2.0595	2.2937		2.4220	1.5272	2.6682	1.0997	3.2632	1.0882	3.1534	2.1594	3.1930	2.1772
C5	2.3248	3.2422	1.5272	2.4220		1.5408	2.1620	2.9401	2.1952	3.3431	1.0868	2.1745	1.0869	2.2014
C6	2.3248	3.2422	2.4220	1.5272	1.5408		2.9401	2.1620	3.3431	2.1952	2.1745	1.0868	2.2014	1.0869
H7	2.1306	2.4032	1.0997	2.6682	2.1620	2.9401		2.5765	1.7684	3.7093	3.0140	3.8751	2.3562	3.4176
H8	2.1306	2.4032	2.6682	1.0997	2.9401	2.1620	2.5765		3.7093	1.7684	3.8751	3.0140	3.4176	2.3562
H9	2.1056	2.5017	1.0882	3.2632	2.1952	3.3431	1.7684	3.7093		4.1262	2.3811	3.8948	2.7599	4.1750
H10	2.1056	2.5017	3.2632	1.0882	3.3431	2.1952	3.7093	1.7684	4.1262		3.8948	2.3811	4.1750	2.7599
H11	2.8391	3.7837	2.1594	3.1534	1.0868	2.1745	3.0140	3.8751	2.3811	3.8948		2.3022	1.7528	2.9237
H12	2.8391	3.7837	3.1534	2.1594	2.1745	1.0868	3.8751	3.0140	3.8948	2.3811	2.3022		2.9237	1.7528
H13	3.2428	4.0622	2.1772	3.1930	1.0869	2.2014	2.3562	3.4176	2.7599	4.1750	1.7528	2.9237		2.3784
H14	3.2428	4.0622	3.1930	2.1772	2.2014	1.0869	3.4176	2.3562	4.1750	2.7599	2.9237	1.7528	2.3784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.565	N1	C3	H7	112.505
N1	C3	H9	111.175	N1	C4	C6	102.565
N1	C4	H8	112.505	N1	C4	H10	111.175
H2	N1	C3	112.382	H2	N1	C4	112.382
C3	N1	C4	104.358	C3	C5	C6	104.271
C3	C5	H11	110.265	C3	C5	H13	111.678
C4	C6	C5	104.271	C4	C6	H12	110.265
C4	C6	H14	111.678	C5	C3	H7	109.705
C5	C3	H9	113.071	C5	C6	H12	110.507
C5	C6	H14	112.665	C6	C4	H8	109.705
C6	C4	H10	113.071	C6	C5	H11	110.507
C6	C5	H13	112.665	H7	C3	H9	107.849
H8	C4	H10	107.849	H11	C5	H13	107.479
H12	C6	H14	107.479

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: B1B95/cc-pVTZ

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	-0.230
2	H	0.123
3	C	-0.134
4	C	-0.134
5	C	-0.217
6	C	-0.217
7	H	0.082
8	H	0.082
9	H	0.099
10	H	0.099
11	H	0.114
12	H	0.114
13	H	0.109
14	H	0.109

	x	y	z	Total
	-0.823	-0.276	0.000	0.868
CHELPG
AIM
ESP

	x	y	z
x	7.124	-0.086	0.000
y	-0.086	8.078	0.000
z	0.000	0.000	8.483

<r²>	107.718
(<r²>)^1/2	10.379

All results from a given calculation for C4H9N (Pyrrolidine)

using model chemistry: B1B95/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)