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	hartrees
Energy at 0K	-41.992419
Energy at 298.15K	-42.000109
HF Energy	-41.176411
Nuclear repulsion energy	116.737281

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3281	3126	2.33
2	A	3273	3118	8.36
3	A	3262	3108	4.03
4	A	3253	3100	1.19
5	A	3195	3044	12.63
6	A	3169	3020	20.98
7	A	3073	2928	58.75
8	A	1553	1480	35.38
9	A	1551	1478	9.15
10	A	1529	1457	0.31
11	A	1521	1449	12.15
12	A	1481	1411	19.96
13	A	1449	1380	0.60
14	A	1433	1365	4.43
15	A	1320	1258	39.65
16	A	1287	1226	0.15
17	A	1156	1101	7.08
18	A	1118	1065	7.00
19	A	1116	1063	16.91
20	A	1093	1041	7.36
21	A	1068	1018	14.35
22	A	981	935	4.87
23	A	877	835	0.00
24	A	713	679	18.36
25	A	704	671	0.26
26	A	691	659	146.34
27	A	668	636	4.57
28	A	594	566	0.00
29	A	594	566	1.86
30	A	434	413	0.31
31	A	353	336	0.57
32	A	184	175	3.90
33	A	108	103	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	2.046	-0.000	0.031
H2	2.431	-0.889	-0.475
H3	2.431	0.889	-0.474
H4	2.383	-0.001	1.073
C5	-1.543	0.714	0.020
H6	-2.408	1.367	0.025
C7	-1.543	-0.714	0.020
H8	-2.408	-1.367	0.026
C9	-0.209	-1.128	-0.018
H10	0.233	-2.118	-0.029
C11	-0.209	1.128	-0.019
H12	0.233	2.118	-0.028
N13	0.587	-0.000	-0.050

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0929	1.0929	1.0955	3.6595	4.6593	3.6595	4.6592	2.5220	2.7891	2.5220	2.7891	1.4612
H2	1.0929		1.7784	1.7857	4.3137	5.3626	4.0088	4.8886	2.6900	2.5583	3.3537	3.7519	2.0907
H3	1.0929	1.7784		1.7857	4.0086	4.8883	4.3137	5.3627	3.3539	3.7521	2.6896	2.5578	2.0907
H4	1.0955	1.7857	1.7857		4.1272	5.0916	4.1271	5.0911	3.0301	3.2129	3.0307	3.2134	2.1183
C5	3.6595	4.3137	4.0086	4.1272		1.0839	1.4274	2.2531	2.2748	3.3429	1.3977	2.2644	2.2478
H6	4.6593	5.3626	4.8883	5.0916	1.0839		2.2530	2.7333	3.3262	4.3727	2.2126	2.7461	3.2933
C7	3.6595	4.0088	4.3137	4.1271	1.4274	2.2530		1.0839	1.3977	2.2645	2.2748	3.3428	2.2478
H8	4.6592	4.8886	5.3627	5.0911	2.2531	2.7333	1.0839		2.2126	2.7461	3.3262	4.3727	3.2933
C9	2.5220	2.6900	3.3539	3.0301	2.2748	3.3262	1.3977	2.2126		1.0839	2.2566	3.2764	1.3813
H10	2.7891	2.5583	3.7521	3.2129	3.3429	4.3727	2.2645	2.7461	1.0839		3.2764	4.2364	2.1478
C11	2.5220	3.3537	2.6896	3.0307	1.3977	2.2126	2.2748	3.3262	2.2566	3.2764		1.0839	1.3812
H12	2.7891	3.7519	2.5578	3.2134	2.2644	2.7461	3.3428	4.3727	3.2764	4.2364	1.0839		2.1478
N13	1.4612	2.0907	2.0907	2.1183	2.2478	3.2933	2.2478	3.2933	1.3813	2.1478	1.3812	2.1478

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.044	C1	N13	C11	125.045
H2	C1	H3	108.902	H2	C1	H4	109.374
H2	C1	N13	109.035	H3	C1	H4	109.373
H3	C1	N13	109.033	H4	C1	N13	111.089
C5	C7	H8	127.045	C5	C7	C9	107.257
C5	C11	H12	131.294	C5	C11	N13	107.969
H6	C5	C7	127.043	H6	C5	C11	125.686
C7	C5	C11	107.256	C7	C9	H10	131.296
C7	C9	N13	107.968	H8	C7	C9	125.686
C9	N13	C11	109.546	H10	C9	N13	120.736
H12	C11	N13	120.737

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

using model chemistry: MP2/CEP-121G*

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/CEP-121G*

States and conformations

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