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	hartrees
Energy at 0K	-212.472423
Energy at 298.15K	-212.483793
Nuclear repulsion energy	188.401356

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3402	3384	2.72
2	A'	3038	3022	62.15
3	A'	2998	2982	27.42
4	A'	2983	2966	28.89
5	A'	2835	2819	144.81
6	A'	1492	1484	0.94
7	A'	1466	1458	1.32
8	A'	1360	1353	5.36
9	A'	1276	1269	0.32
10	A'	1204	1198	1.79
11	A'	1187	1181	4.70
12	A'	1033	1028	1.32
13	A'	981	975	4.61
14	A'	909	904	1.42
15	A'	870	865	1.39
16	A'	842	837	45.97
17	A'	741	737	27.70
18	A'	561	558	43.58
19	A'	287	285	3.24
20	A"	3017	3000	0.07
21	A"	2988	2971	94.56
22	A"	2980	2963	6.19
23	A"	2829	2814	49.76
24	A"	1473	1465	3.00
25	A"	1450	1442	0.11
26	A"	1394	1387	2.19
27	A"	1290	1283	3.88
28	A"	1267	1260	13.75
29	A"	1210	1203	7.28
30	A"	1163	1157	0.00
31	A"	1096	1090	9.56
32	A"	1064	1058	8.97
33	A"	899	894	0.03
34	A"	846	841	3.50
35	A"	620	617	0.75
36	A"	79	78	0.08

Atom	x (Å)	y (Å)	z (Å)
N1	0.535	-1.111	0.000
H2	0.393	-2.124	0.000
C3	-0.102	-0.473	1.171
C4	-0.102	-0.473	-1.171
C5	-0.102	1.033	0.784
C6	-0.102	1.033	-0.784
H7	-1.148	-0.815	1.340
H8	-1.148	-0.815	-1.340
H9	0.470	-0.686	2.088
H10	0.470	-0.686	-2.088
H11	0.800	1.530	1.169
H12	0.800	1.530	-1.169
H13	-0.972	1.557	1.206
H14	-0.972	1.557	-1.206

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
N1		1.0235	1.4780	1.4780	2.3702	2.3702	2.1717	2.1717	2.1320	2.1320	2.9007	2.9007	3.2928	3.2928
H2	1.0235		2.0843	2.0843	3.2909	3.2909	2.4254	2.4254	2.5370	2.5370	3.8589	3.8589	4.1070	4.1070
C3	1.4780	2.0843		2.3419	1.5546	2.4679	1.1140	2.7414	1.1016	3.3157	2.1967	3.2098	2.2082	3.2444
C4	1.4780	2.0843	2.3419		2.4679	1.5546	2.7414	1.1140	3.3157	1.1016	3.2098	2.1967	3.2444	2.2082
C5	2.3702	3.2909	1.5546	2.4679		1.5687	2.1956	3.0038	2.2318	3.3959	1.0996	2.2086	1.0995	2.2346
C6	2.3702	3.2909	2.4679	1.5546	1.5687		3.0038	2.1956	3.3959	2.2318	2.2086	1.0996	2.2346	1.0995
H7	2.1717	2.4254	1.1140	2.7414	2.1956	3.0038		2.6790	1.7878	3.7927	3.0542	3.9489	2.3823	3.4841
H8	2.1717	2.4254	2.7414	1.1140	3.0038	2.1956	2.6790		3.7927	1.7878	3.9489	3.0542	3.4841	2.3823
H9	2.1320	2.5370	1.1016	3.3157	2.2318	3.3959	1.7878	3.7927		4.1762	2.4215	3.9536	2.8079	4.2379
H10	2.1320	2.5370	3.3157	1.1016	3.3959	2.2318	3.7927	1.7878	4.1762		3.9536	2.4215	4.2379	2.8079
H11	2.9007	3.8589	2.1967	3.2098	1.0996	2.2086	3.0542	3.9489	2.4215	3.9536		2.3388	1.7726	2.9639
H12	2.9007	3.8589	3.2098	2.1967	2.2086	1.0996	3.9489	3.0542	3.9536	2.4215	2.3388		2.9639	1.7726
H13	3.2928	4.1070	2.2082	3.2444	1.0995	2.2346	2.3823	3.4841	2.8079	4.2379	1.7726	2.9639		2.4126
H14	3.2928	4.1070	3.2444	2.2082	2.2346	1.0995	3.4841	2.3823	4.2379	2.8079	2.9639	1.7726	2.4126

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	102.781	N1	C3	H7	113.076
N1	C3	H9	110.629	N1	C4	C6	102.781
N1	C4	H8	113.076	N1	C4	H10	110.629
H2	N1	C3	111.565	H2	N1	C4	111.565
C3	N1	C4	104.795	C3	C5	C6	104.401
C3	C5	H11	110.542	C3	C5	H13	111.450
C4	C6	C5	104.401	C4	C6	H12	110.542
C4	C6	H14	111.450	C5	C3	H7	109.614
C5	C3	H9	113.223	C5	C6	H12	110.498
C5	C6	H14	112.569	C6	C4	H8	109.614
C6	C4	H10	113.223	C6	C5	H11	110.498
C6	C5	H13	112.569	H7	C3	H9	107.590
H8	C4	H10	107.590	H11	C5	H13	107.419
H12	C6	H14	107.419

All results from a given calculation for C₄H₉N (Pyrrolidine)

using model chemistry: BLYP/6-31G(2df,p)

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	-0.231
2	H	0.194
3	C	-0.136
4	C	-0.136
5	C	-0.146
6	C	-0.146
7	H	0.057
8	H	0.057
9	H	0.078
10	H	0.078
11	H	0.088
12	H	0.088
13	H	0.077
14	H	0.077

	x	y	z	Total
	-0.770	-0.211	0.000	0.798
CHELPG
AIM
ESP

	x	y	z
x	6.682	-0.108	0.000
y	-0.108	7.632	0.000
z	0.000	0.000	8.104

<r²>	110.889
(<r²>)^1/2	10.530

All results from a given calculation for C4H9N (Pyrrolidine)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₉N (Pyrrolidine)