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	hartrees
Energy at 0K	-212.547412
Energy at 298.15K	-212.558720
Nuclear repulsion energy	188.232256

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3553	3415	0.66
2	A'	3148	3026	103.64
3	A'	3104	2984	9.71
4	A'	3082	2963	66.62
5	A'	2942	2829	178.82
6	A'	1547	1487	1.41
7	A'	1527	1468	8.89
8	A'	1398	1344	0.17
9	A'	1320	1269	3.93
10	A'	1240	1192	0.70
11	A'	1223	1176	4.58
12	A'	1091	1049	1.05
13	A'	1004	965	3.15
14	A'	945	908	6.53
15	A'	901	866	1.35
16	A'	832	800	31.84
17	A'	730	702	36.23
18	A'	543	522	121.88
19	A'	256	246	4.92
20	A"	3122	3001	4.26
21	A"	3095	2975	90.47
22	A"	3069	2950	26.25
23	A"	2935	2821	77.88
24	A"	1533	1474	0.01
25	A"	1512	1453	2.02
26	A"	1445	1389	7.73
27	A"	1338	1287	2.46
28	A"	1314	1263	27.50
29	A"	1253	1204	4.32
30	A"	1203	1157	0.06
31	A"	1148	1103	14.50
32	A"	1125	1082	1.11
33	A"	943	906	1.55
34	A"	879	845	3.76
35	A"	646	621	0.87
36	A"	29	28	0.21

Atom	x (Å)	y (Å)	z (Å)
N1	0.491	-1.127	0.000
H2	0.451	-2.146	0.000
C3	-0.096	-0.467	1.187
C4	-0.096	-0.467	-1.187
C5	-0.096	1.033	0.783
C6	-0.096	1.033	-0.783
H7	-1.134	-0.798	1.395
H8	-1.134	-0.798	-1.395
H9	0.507	-0.664	2.081
H10	0.507	-0.664	-2.081
H11	0.805	1.527	1.161
H12	0.805	1.527	-1.161
H13	-0.965	1.557	1.200
H14	-0.965	1.557	-1.200

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0194	1.4795	1.4795	2.3716	2.3716	2.1668	2.1668	2.1322	2.1322	2.9145	2.9145	3.2807	3.2807
H2	1.0194		2.1275	2.1275	3.3194	3.3194	2.5051	2.5051	2.5555	2.5555	3.8686	3.8686	4.1420	4.1420
C3	1.4795	2.1275		2.3740	1.5537	2.4764	1.1091	2.8027	1.0963	3.3291	2.1888	3.2102	2.2029	3.2478
C4	1.4795	2.1275	2.3740		2.4764	1.5537	2.8027	1.1091	3.3291	1.0963	3.2102	2.1888	3.2478	2.2029
C5	2.3716	3.3194	1.5537	2.4764		1.5665	2.1921	3.0294	2.2198	3.3834	1.0952	2.1996	1.0964	2.2272
C6	2.3716	3.3194	2.4764	1.5537	1.5665		3.0294	2.1921	3.3834	2.2198	2.1996	1.0952	2.2272	1.0964
H7	2.1668	2.5051	1.1091	2.8027	2.1921	3.0294		2.7908	1.7836	3.8467	3.0369	3.9630	2.3698	3.5088
H8	2.1668	2.5051	2.8027	1.1091	3.0294	2.1921	2.7908		3.8467	1.7836	3.9630	3.0369	3.5088	2.3698
H9	2.1322	2.5555	1.0963	3.3291	2.2198	3.3834	1.7836	3.8467		4.1622	2.3949	3.9248	2.8063	4.2262
H10	2.1322	2.5555	3.3291	1.0963	3.3834	2.2198	3.8467	1.7836	4.1622		3.9248	2.3949	4.2262	2.8063
H11	2.9145	3.8686	2.1888	3.2102	1.0952	2.1996	3.0369	3.9630	2.3949	3.9248		2.3229	1.7701	2.9506
H12	2.9145	3.8686	3.2102	2.1888	2.1996	1.0952	3.9630	3.0369	3.9248	2.3949	2.3229		2.9506	1.7701
H13	3.2807	4.1420	2.2029	3.2478	1.0964	2.2272	2.3698	3.5088	2.8063	4.2262	1.7701	2.9506		2.3992
H14	3.2807	4.1420	3.2478	2.2029	2.2272	1.0964	3.5088	2.3698	4.2262	2.8063	2.9506	1.7701	2.3992

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.842	N1	C3	H7	112.881
N1	C3	H9	110.860	N1	C4	C6	102.842
N1	C4	H8	112.881	N1	C4	H10	110.860
H2	N1	C3	115.487	H2	N1	C4	115.487
C3	N1	C4	106.695	C3	C5	C6	105.062
C3	C5	H11	110.245	C3	C5	H13	111.289
C4	C6	C5	105.062	C4	C6	H12	110.245
C4	C6	H14	111.289	C5	C3	H7	109.698
C5	C3	H9	112.647	C5	C6	H12	110.202
C5	C6	H14	112.319	C6	C4	H8	109.698
C6	C4	H10	112.647	C6	C5	H11	110.202
C6	C5	H13	112.319	H7	C3	H9	107.942
H8	C4	H10	107.942	H11	C5	H13	107.740
H12	C6	H14	107.740

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: B3LYP/SDD

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	-0.342
2	H	0.252
3	C	-0.341
4	C	-0.341
5	C	-0.377
6	C	-0.377
7	H	0.163
8	H	0.163
9	H	0.205
10	H	0.205
11	H	0.208
12	H	0.208
13	H	0.187
14	H	0.187

	x	y	z	Total
	-1.133	-0.174	0.000	1.146
CHELPG
AIM
ESP

	x	y	z
x	5.960	0.153	0.000
y	0.153	7.112	0.000
z	0.000	0.000	7.467

<r²>	111.053
(<r²>)^1/2	10.538

All results from a given calculation for C4H9N (Pyrrolidine)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)