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	hartrees
Energy at 0K	-248.730921
Energy at 298.15K	-248.738794
HF Energy	-247.883133
Nuclear repulsion energy	223.444677

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3291	3127	1.79
2	A	3281	3118	6.15
3	A	3270	3108	3.04
4	A	3261	3099	1.24
5	A	3199	3040	9.47
6	A	3174	3016	16.76
7	A	3086	2932	48.58
8	A	1566	1488	34.32
9	A	1556	1478	10.22
10	A	1548	1471	0.74
11	A	1528	1452	13.25
12	A	1484	1410	11.20
13	A	1456	1384	0.21
14	A	1446	1374	5.83
15	A	1335	1269	37.02
16	A	1297	1233	0.07
17	A	1163	1105	6.31
18	A	1122	1066	19.51
19	A	1121	1065	8.48
20	A	1103	1049	4.68
21	A	1074	1020	12.25
22	A	991	942	5.28
23	A	884	840	0.00
24	A	760	722	0.20
25	A	734	697	0.85
26	A	697	662	135.68
27	A	678	644	6.90
28	A	618	587	0.01
29	A	606	576	4.00
30	A	578	549	0.02
31	A	358	340	0.66
32	A	185	176	3.96
33	A	102	97	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	2.072	-0.000	0.028
H2	2.458	-0.885	-0.479
H3	2.458	0.886	-0.478
H4	2.420	-0.000	1.065
C5	-1.494	0.711	0.017
H6	-2.358	1.362	0.022
C7	-1.494	-0.711	0.017
H8	-2.358	-1.362	0.022
C9	-0.170	-1.120	-0.014
H10	0.270	-2.109	-0.024
C11	-0.170	1.120	-0.014
H12	0.270	2.109	-0.024
N13	0.626	0.000	-0.043

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0906	1.0906	1.0934	3.6370	4.6354	3.6370	4.6354	2.5069	2.7746	2.5069	2.7746	1.4485
H2	1.0906		1.7713	1.7797	4.2913	5.3385	3.9872	4.8657	2.6789	2.5479	3.3382	3.7364	2.0812
H3	1.0906	1.7713		1.7796	3.9871	4.8656	4.2913	5.3385	3.3383	3.7365	2.6787	2.5476	2.0812
H4	1.0934	1.7797	1.7796		4.1141	5.0769	4.1140	5.0768	3.0209	3.2020	3.0211	3.2024	2.1086
C5	3.6370	4.2913	3.9871	4.1141		1.0818	1.4216	2.2456	2.2601	3.3262	1.3867	2.2512	2.2369
H6	4.6354	5.3385	4.8656	5.0769	1.0818		2.2456	2.7239	3.3093	4.3537	2.2021	2.7326	3.2808
C7	3.6370	3.9872	4.2913	4.1140	1.4216	2.2456		1.0818	1.3867	2.2512	2.2601	3.3262	2.2369
H8	4.6354	4.8657	5.3385	5.0768	2.2456	2.7239	1.0818		2.2021	2.7326	3.3093	4.3537	3.2808
C9	2.5069	2.6789	3.3383	3.0209	2.2601	3.3093	1.3867	2.2021		1.0819	2.2403	3.2586	1.3742
H10	2.7746	2.5479	3.7365	3.2020	3.3262	4.3537	2.2512	2.7326	1.0819		3.2586	4.2173	2.1386
C11	2.5069	3.3382	2.6787	3.0211	1.3867	2.2021	2.2601	3.3093	2.2403	3.2586		1.0819	1.3742
H12	2.7746	3.7364	2.5476	3.2024	2.2512	2.7326	3.3262	4.3537	3.2586	4.2173	1.0819		2.1386
N13	1.4485	2.0812	2.0812	2.1086	2.2369	3.2808	2.2369	3.2808	1.3742	2.1386	1.3742	2.1386

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.254	C1	N13	C11	125.254
H2	C1	H3	108.593	H2	C1	H4	109.141
H2	C1	N13	109.291	H3	C1	H4	109.141
H3	C1	N13	109.290	H4	C1	N13	111.338
C5	C7	H8	127.004	C5	C7	C9	107.169
C5	C11	H12	131.151	C5	C11	N13	108.229
H6	C5	C7	127.004	H6	C5	C11	125.819
C7	C5	C11	107.169	C7	C9	H10	131.151
C7	C9	N13	108.229	H8	C7	C9	125.819
C9	N13	C11	109.200	H10	C9	N13	120.619
H12	C11	N13	120.619

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

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

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