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	hartrees
Energy at 0K	-41.613684
Energy at 298.15K	-41.620876
HF Energy	-41.063491
Nuclear repulsion energy	115.001270

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3222	3144	3.91
2	A	3208	3131	17.63
3	A	3194	3118	10.51
4	A	3184	3107	1.37
5	A	3112	3037	18.43
6	A	3085	3011	30.94
7	A	2981	2910	68.93
8	A	1544	1507	8.49
9	A	1526	1490	12.49
10	A	1507	1471	16.45
11	A	1487	1451	0.39
12	A	1465	1430	34.85
13	A	1394	1360	2.20
14	A	1393	1360	6.29
15	A	1293	1262	0.02
16	A	1284	1253	46.34
17	A	1162	1134	7.44
18	A	1115	1088	11.47
19	A	1110	1084	14.87
20	A	1067	1042	10.59
21	A	1055	1030	10.31
22	A	964	941	7.87
23	A	884	863	0.01
24	A	665	649	50.82
25	A	653	637	3.76
26	A	650	634	19.47
27	A	625	610	101.33
28	A	573	559	0.72
29	A	531	518	0.11
30	A	353	345	0.78
31	A	191	187	4.87
32	A	155	151	0.26
33	A	77	75	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-2.082	0.000	0.023
H2	-2.460	0.900	-0.484
H3	-2.461	-0.889	-0.502
H4	-2.441	-0.010	1.065
C5	1.567	-0.727	0.019
H6	2.438	-1.379	0.009
C7	1.568	0.726	0.012
H8	2.438	1.379	0.022
C9	0.215	1.151	-0.011
H10	-0.225	2.146	-0.025
C11	0.215	-1.151	-0.016
H12	-0.225	-2.146	-0.016
N13	-0.599	0.000	-0.035

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0998	1.0998	1.1023	3.7214	4.7264	3.7217	4.7266	2.5701	2.8390	2.5699	2.8383	1.4847
H2	1.0998		1.7898	1.7966	4.3730	5.4255	4.0622	4.9482	2.7287	2.6003	3.4035	3.8071	2.1159
H3	1.0998	1.7898		1.7966	4.0655	4.9504	4.3712	5.4248	3.4012	3.8007	2.7325	2.6104	2.1162
H4	1.1023	1.7966	1.7966		4.2037	5.1761	4.2095	5.1793	3.0922	3.2788	3.0859	3.2616	2.1453
C5	3.7214	4.3730	4.0655	4.2037		1.0883	1.4529	2.2788	2.3141	3.3862	1.4179	2.2869	2.2855
H6	4.7264	5.4255	4.9504	5.1761	1.0883		2.2785	2.7585	3.3682	4.4183	2.2350	2.7718	3.3359
C7	3.7217	4.0622	4.3712	4.2095	1.4529	2.2785		1.0883	1.4178	2.2870	2.3141	3.3862	2.2855
H8	4.7266	4.9482	5.4248	5.1793	2.2788	2.7585	1.0883		2.2351	2.7718	3.3685	4.4187	3.3362
C9	2.5701	2.7287	3.4012	3.0922	2.3141	3.3682	1.4178	2.2351		1.0881	2.3021	3.3265	1.4100
H10	2.8390	2.6003	3.8007	3.2788	3.3862	4.4183	2.2870	2.7718	1.0881		3.3265	4.2924	2.1785
C11	2.5699	3.4035	2.7325	3.0859	1.4179	2.2350	2.3141	3.3685	2.3021	3.3265		1.0882	1.4099
H12	2.8383	3.8071	2.6104	3.2616	2.2869	2.7718	3.3862	4.4187	3.3265	4.2924	1.0882		2.1786
N13	1.4847	2.1159	2.1162	2.1453	2.2855	3.3359	2.2855	3.3362	1.4100	2.1785	1.4099	2.1786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.198	C1	N13	C11	125.184
H2	C1	H3	108.914	H2	C1	H4	109.342
H2	C1	N13	109.003	H3	C1	H4	109.344
H3	C1	N13	109.018	H4	C1	N13	111.185
C5	C7	H8	126.868	C5	C7	C9	107.427
C5	C11	H12	131.279	C5	C11	N13	107.848
H6	C5	C7	126.835	H6	C5	C11	125.690
C7	C5	C11	107.424	C7	C9	H10	131.293
C7	C9	N13	107.846	H8	C7	C9	125.705
C9	N13	C11	109.450	H10	C9	N13	120.856
H12	C11	N13	120.867

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-)