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	hartrees
Energy at 0K	-248.672211
Energy at 298.15K	-248.680174
HF Energy	-247.837257
Nuclear repulsion energy	223.753300

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3322	3118	1.60
2	A	3313	3110	7.50
3	A	3301	3098	3.72
4	A	3291	3089	1.50
5	A	3207	3011	11.20
6	A	3182	2986	19.77
7	A	3106	2915	49.41
8	A	1623	1523	0.53
9	A	1605	1507	49.23
10	A	1574	1477	8.16
11	A	1548	1453	11.95
12	A	1510	1418	12.70
13	A	1479	1388	9.04
14	A	1479	1388	0.54
15	A	1370	1286	49.03
16	A	1334	1252	0.22
17	A	1180	1107	5.53
18	A	1149	1078	28.47
19	A	1144	1073	9.98
20	A	1112	1043	0.27
21	A	1098	1031	4.35
22	A	1014	952	8.75
23	A	903	848	0.03
24	A	797	748	0.08
25	A	785	736	0.14
26	A	726	682	101.73
27	A	692	649	5.03
28	A	668	627	0.08
29	A	609	571	7.33
30	A	596	560	0.00
31	A	364	342	0.56
32	A	184	173	4.32
33	A	96	90	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-2.071	-0.000	0.030
H2	-2.459	0.887	-0.477
H3	-2.459	-0.886	-0.477
H4	-2.421	-0.000	1.067
C5	1.489	-0.712	0.017
H6	2.353	-1.362	0.025
C7	1.489	0.712	0.017
H8	2.353	1.362	0.025
C9	0.174	1.118	-0.015
H10	-0.263	2.108	-0.027
C11	0.174	-1.118	-0.015
H12	-0.263	-2.108	-0.027
N13	-0.624	-0.000	-0.045

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0922	1.0922	1.0950	3.6306	4.6293	3.6306	4.6293	2.5088	2.7779	2.5088	2.7779	1.4497
H2	1.0922		1.7732	1.7812	4.2874	5.3349	3.9820	4.8611	2.6827	2.5525	3.3413	3.7405	2.0833
H3	1.0922	1.7732		1.7812	3.9822	4.8614	4.2874	5.3349	3.3412	3.7403	2.6830	2.5529	2.0833
H4	1.0950	1.7812	1.7812		4.1107	5.0731	4.1108	5.0733	3.0265	3.2097	3.0262	3.2092	2.1142
C5	3.6306	4.2874	3.9822	4.1107		1.0815	1.4238	2.2466	2.2539	3.3195	1.3766	2.2400	2.2299
H6	4.6293	5.3349	4.8614	5.0731	1.0815		2.2466	2.7235	3.3018	4.3453	2.1932	2.7206	3.2742
C7	3.6306	3.9820	4.2874	4.1108	1.4238	2.2466		1.0815	1.3766	2.2400	2.2539	3.3195	2.2299
H8	4.6293	4.8611	5.3349	5.0733	2.2466	2.7235	1.0815		2.1932	2.7206	3.3018	4.3453	3.2742
C9	2.5088	2.6827	3.3412	3.0265	2.2539	3.3018	1.3766	2.1932		1.0813	2.2369	3.2555	1.3740
H10	2.7779	2.5525	3.7403	3.2097	3.3195	4.3453	2.2400	2.7206	1.0813		3.2555	4.2153	2.1384
C11	2.5088	3.3413	2.6830	3.0262	1.3766	2.1932	2.2539	3.3018	2.2369	3.2555		1.0813	1.3740
H12	2.7779	3.7405	2.5529	3.2092	2.2400	2.7206	3.3195	4.3453	3.2555	4.2153	1.0813		2.1384
N13	1.4497	2.0833	2.0833	2.1142	2.2299	3.2742	2.2299	3.2742	1.3740	2.1384	1.3740	2.1384

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.346	C1	N13	C11	125.346
H2	C1	H3	108.531	H2	C1	H4	109.045
H2	C1	N13	109.277	H3	C1	H4	109.046
H3	C1	N13	109.280	H4	C1	N13	111.608
C5	C7	H8	126.933	C5	C7	C9	107.178
C5	C11	H12	130.997	C5	C11	N13	108.328
H6	C5	C7	126.934	H6	C5	C11	125.882
C7	C5	C11	107.178	C7	C9	H10	130.997
C7	C9	N13	108.328	H8	C7	C9	125.882
C9	N13	C11	108.982	H10	C9	N13	120.672
H12	C11	N13	120.673

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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