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	hartrees
Energy at 0K	-247.009924
Energy at 298.15K	-247.017823
HF Energy	-246.456671
Nuclear repulsion energy	220.786593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3302	3141	1.38
2	A	3288	3128	5.34
3	A	3275	3115	3.20
4	A	3266	3107	0.68
5	A	3177	3022	9.32
6	A	3159	3005	20.07
7	A	3088	2937	34.52
8	A	1611	1532	7.75
9	A	1589	1512	7.87
10	A	1542	1467	6.60
11	A	1516	1442	0.22
12	A	1476	1404	26.03
13	A	1395	1327	15.49
14	A	1378	1311	1.81
15	A	1335	1270	0.03
16	A	1290	1227	48.08
17	A	1185	1127	7.77
18	A	1136	1081	23.95
19	A	1134	1079	12.18
20	A	1071	1019	3.26
21	A	1066	1014	2.75
22	A	992	944	9.19
23	A	918	873	0.06
24	A	793	755	0.04
25	A	780	742	0.06
26	A	716	681	110.23
27	A	664	632	0.09
28	A	655	623	6.51
29	A	627	597	14.83
30	A	622	591	0.00
31	A	349	332	0.87
32	A	195	185	5.44
33	A	67	64	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	2.112	-0.000	0.022
H2	2.484	-0.889	-0.494
H3	2.484	0.890	-0.493
H4	2.471	-0.001	1.056
C5	-1.510	0.719	0.013
H6	-2.377	1.363	0.017
C7	-1.510	-0.719	0.013
H8	-2.377	-1.363	0.017
C9	-0.181	-1.139	-0.011
H10	0.250	-2.129	-0.021
C11	-0.181	1.139	-0.011
H12	0.250	2.129	-0.022
N13	0.633	0.000	-0.031

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0932	1.0932	1.0945	3.6923	4.6912	3.6923	4.6912	2.5606	2.8288	2.5606	2.8288	1.4801
H2	1.0932		1.7792	1.7860	4.3355	5.3820	4.0295	4.9108	2.7206	2.5987	3.3842	3.7850	2.1056
H3	1.0932	1.7792		1.7860	4.0293	4.9106	4.3355	5.3820	3.3843	3.7854	2.7202	2.5981	2.1055
H4	1.0945	1.7860	1.7860		4.1777	5.1423	4.1775	5.1419	3.0770	3.2595	3.0775	3.2604	2.1355
C5	3.6923	4.3355	4.0293	4.1777		1.0801	1.4390	2.2561	2.2844	3.3483	1.3931	2.2547	2.2604
H6	4.6912	5.3820	4.9106	5.1423	1.0801		2.2561	2.7267	3.3290	4.3700	2.2071	2.7362	3.3043
C7	3.6923	4.0295	4.3355	4.1775	1.4390	2.2561		1.0801	1.3932	2.2547	2.2844	3.3483	2.2604
H8	4.6912	4.9108	5.3820	5.1419	2.2561	2.7267	1.0801		2.2071	2.7362	3.3290	4.3700	3.3043
C9	2.5606	2.7206	3.3843	3.0770	2.2844	3.3290	1.3932	2.2071		1.0800	2.2778	3.2963	1.4001
H10	2.8288	2.5987	3.7854	3.2595	3.3483	4.3700	2.2547	2.7362	1.0800		3.2963	4.2581	2.1632
C11	2.5606	3.3842	2.7202	3.0775	1.3931	2.2071	2.2844	3.3290	2.2778	3.2963		1.0800	1.4001
H12	2.8288	3.7850	2.5981	3.2604	2.2547	2.7362	3.3483	4.3700	3.2963	4.2581	1.0800		2.1632
N13	1.4801	2.1056	2.1055	2.1355	2.2604	3.3043	2.2604	3.3043	1.4001	2.1632	1.4001	2.1632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.488	C1	N13	C11	125.490
H2	C1	H3	108.922	H2	C1	H4	109.452
H2	C1	N13	108.889	H3	C1	H4	109.452
H3	C1	N13	108.886	H4	C1	N13	111.203
C5	C7	H8	126.592	C5	C7	C9	107.521
C5	C11	H12	131.054	C5	C11	N13	108.042
H6	C5	C7	126.592	H6	C5	C11	125.883
C7	C5	C11	107.521	C7	C9	H10	131.054
C7	C9	N13	108.042	H8	C7	C9	125.883
C9	N13	C11	108.872	H10	C9	N13	120.902
H12	C11	N13	120.902

All results from a given calculation for C₅H₇N (1H-Pyrrole, 1-methyl-)

using model chemistry: MP2/3-21G*

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 C5H7N (1H-Pyrrole, 1-methyl-)

using model chemistry: MP2/3-21G*

States and conformations

All results from a given calculation for C₅H₇N (1H-Pyrrole, 1-methyl-)