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	hartrees
Energy at 0K	-41.919120
Energy at 298.15K	-41.927009
HF Energy	-41.157674
Nuclear repulsion energy	116.030327

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3286	3120	1.81
2	A	3273	3108	8.56
3	A	3260	3095	2.24
4	A	3247	3082	0.10
5	A	3212	3050	15.29
6	A	3187	3026	26.01
7	A	3089	2932	63.50
8	A	1560	1481	41.08
9	A	1547	1469	0.08
10	A	1539	1462	10.16
11	A	1509	1432	11.76
12	A	1474	1400	16.39
13	A	1460	1386	0.84
14	A	1450	1377	0.38
15	A	1322	1255	40.20
16	A	1280	1215	0.24
17	A	1153	1095	5.70
18	A	1116	1060	19.54
19	A	1116	1059	8.43
20	A	1096	1041	6.20
21	A	1067	1013	15.67
22	A	972	923	4.87
23	A	861	818	0.00
24	A	821	780	0.12
25	A	777	737	15.90
26	A	727	690	188.68
27	A	663	629	4.61
28	A	651	618	0.01
29	A	603	573	0.00
30	A	598	568	1.86
31	A	353	335	0.76
32	A	187	177	4.66
33	A	100	95	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-2.054	-0.000	0.029
H2	-2.440	0.897	-0.481
H3	-2.440	-0.896	-0.482
H4	-2.396	-0.001	1.079
C5	1.556	-0.720	0.018
H6	2.424	-1.381	0.026
C7	1.556	0.720	0.018
H8	2.424	1.381	0.026
C9	0.205	1.133	-0.016
H10	-0.246	2.127	-0.029
C11	0.205	-1.133	-0.016
H12	-0.246	-2.127	-0.030
N13	-0.591	0.000	-0.046

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.1016	1.1016	1.1046	3.6811	4.6856	3.6811	4.6856	2.5271	2.7924	2.5271	2.7924	1.4649
H2	1.1016		1.7932	1.8001	4.3396	5.3946	4.0312	4.9140	2.6956	2.5558	3.3661	3.7636	2.1007
H3	1.1016	1.7932		1.8001	4.0315	4.9143	4.3396	5.3946	3.3660	3.7633	2.6960	2.5564	2.1008
H4	1.1046	1.8001	1.8001		4.1553	5.1232	4.1556	5.1235	3.0414	3.2219	3.0409	3.2212	2.1275
C5	3.6811	4.3396	4.0315	4.1553		1.0908	1.4392	2.2727	2.2934	3.3697	1.4138	2.2873	2.2654
H6	4.6856	5.3946	4.9143	5.1232	1.0908		2.2727	2.7620	3.3534	4.4089	2.2332	2.7725	3.3166
C7	3.6811	4.0312	4.3396	4.1556	1.4392	2.2727		1.0908	1.4138	2.2873	2.2934	3.3697	2.2654
H8	4.6856	4.9140	5.3946	5.1235	2.2727	2.7620	1.0908		2.2332	2.7725	3.3534	4.4089	3.3166
C9	2.5271	2.6956	3.3660	3.0414	2.2934	3.3534	1.4138	2.2332		1.0918	2.2657	3.2912	1.3846
H10	2.7924	2.5558	3.7633	3.2219	3.3697	4.4089	2.2873	2.7725	1.0918		3.2912	4.2546	2.1552
C11	2.5271	3.3661	2.6960	3.0409	1.4138	2.2332	2.2934	3.3534	2.2657	3.2912		1.0919	1.3846
H12	2.7924	3.7636	2.5564	3.2212	2.2873	2.7725	3.3697	4.4089	3.2912	4.2546	1.0919		2.1552
N13	1.4649	2.1007	2.1008	2.1275	2.2654	3.3166	2.2654	3.3166	1.3846	2.1552	1.3846	2.1552

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	124.939	C1	N13	C11	124.937
H2	C1	H3	108.965	H2	C1	H4	109.363
H2	C1	N13	109.054	H3	C1	H4	109.364
H3	C1	N13	109.059	H4	C1	N13	111.005
C5	C7	H8	127.324	C5	C7	C9	106.997
C5	C11	H12	131.382	C5	C11	N13	108.097
H6	C5	C7	127.325	H6	C5	C11	125.672
C7	C5	C11	106.997	C7	C9	H10	131.382
C7	C9	N13	108.097	H8	C7	C9	125.672
C9	N13	C11	109.806	H10	C9	N13	120.519
H12	C11	N13	120.519

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

using model chemistry: MP2/CEP-31G*

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-31G*

States and conformations

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