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	hartrees
Energy at 0K	-248.700298
Energy at 298.15K	-248.708235
HF Energy	-247.849478
Nuclear repulsion energy	223.813913

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3349	3136	1.66
2	A	3339	3127	5.79
3	A	3327	3116	2.92
4	A	3319	3108	0.85
5	A	3249	3043	9.54
6	A	3223	3019	17.79
7	A	3130	2931	49.15
8	A	1587	1486	34.49
9	A	1586	1485	0.11
10	A	1574	1474	7.58
11	A	1546	1448	11.56
12	A	1496	1401	14.51
13	A	1479	1385	10.37
14	A	1477	1383	0.86
15	A	1351	1266	37.58
16	A	1323	1239	0.26
17	A	1174	1099	7.28
18	A	1137	1065	16.92
19	A	1136	1064	7.37
20	A	1119	1048	3.41
21	A	1091	1022	7.47
22	A	1001	937	4.32
23	A	888	832	0.00
24	A	798	748	0.12
25	A	763	714	2.50
26	A	713	668	95.54
27	A	682	638	4.84
28	A	633	593	0.05
29	A	604	566	2.30
30	A	579	542	0.00
31	A	359	336	0.52
32	A	188	177	3.82
33	A	104	97	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-2.071	-0.000	0.030
H2	-2.454	0.884	-0.474
H3	-2.454	-0.883	-0.475
H4	-2.417	-0.001	1.064
C5	1.491	-0.708	0.018
H6	2.352	-1.357	0.024
C7	1.491	0.708	0.018
H8	2.352	1.357	0.024
C9	0.171	1.120	-0.015
H10	-0.268	2.104	-0.027
C11	0.171	-1.120	-0.015
H12	-0.268	-2.104	-0.028
N13	-0.623	-0.000	-0.045

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0874	1.0874	1.0900	3.6318	4.6257	3.6318	4.6257	2.5064	2.7718	2.5064	2.7719	1.4494
H2	1.0874		1.7669	1.7744	4.2830	5.3258	3.9801	4.8547	2.6754	2.5439	3.3344	3.7297	2.0779
H3	1.0874	1.7669		1.7744	3.9803	4.8550	4.2830	5.3258	3.3343	3.7294	2.6758	2.5444	2.0780
H4	1.0900	1.7744	1.7744		4.1070	5.0652	4.1072	5.0655	3.0192	3.1999	3.0188	3.1993	2.1085
C5	3.6318	4.2830	3.9803	4.1070		1.0774	1.4162	2.2369	2.2557	3.3176	1.3838	2.2463	2.2309
H6	4.6257	5.3258	4.8550	5.0652	1.0774		2.2369	2.7135	3.3005	4.3408	2.1939	2.7243	3.2703
C7	3.6318	3.9801	4.2830	4.1072	1.4162	2.2369		1.0774	1.3838	2.2463	2.2557	3.3176	2.2309
H8	4.6257	4.8547	5.3258	5.0655	2.2369	2.7135	1.0774		2.1939	2.7243	3.3005	4.3408	3.2703
C9	2.5064	2.6754	3.3343	3.0192	2.2557	3.3005	1.3838	2.1939		1.0774	2.2408	3.2545	1.3736
H10	2.7718	2.5439	3.7294	3.1999	3.3176	4.3408	2.2463	2.7243	1.0774		3.2545	4.2089	2.1344
C11	2.5064	3.3344	2.6758	3.0188	1.3838	2.1939	2.2557	3.3005	2.2408	3.2545		1.0774	1.3736
H12	2.7719	3.7297	2.5444	3.1993	2.2463	2.7243	3.3176	4.3408	3.2545	4.2089	1.0774		2.1344
N13	1.4494	2.0779	2.0780	2.1085	2.2309	3.2703	2.2309	3.2703	1.3736	2.1344	1.3736	2.1344

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.183	C1	N13	C11	125.183
H2	C1	H3	108.674	H2	C1	H4	109.158
H2	C1	N13	109.160	H3	C1	H4	109.159
H3	C1	N13	109.165	H4	C1	N13	111.478
C5	C7	H8	127.017	C5	C7	C9	107.333
C5	C11	H12	131.356	C5	C11	N13	108.010
H6	C5	C7	127.017	H6	C5	C11	125.641
C7	C5	C11	107.333	C7	C9	H10	131.356
C7	C9	N13	108.010	H8	C7	C9	125.641
C9	N13	C11	109.309	H10	C9	N13	120.632
H12	C11	N13	120.632

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

using model chemistry: MP2/6-31G**

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: MP2/6-31G**

States and conformations

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