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	hartrees
Energy at 0K	-248.701374
Energy at 298.15K	-248.709319
HF Energy	-247.857176
Nuclear repulsion energy	222.461796

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3308	3151	1.07
2	A	3298	3141	3.44
3	A	3286	3130	1.95
4	A	3277	3121	1.06
5	A	3210	3057	7.57
6	A	3183	3032	14.92
7	A	3087	2940	52.43
8	A	1565	1491	41.07
9	A	1552	1479	0.13
10	A	1523	1451	9.28
11	A	1488	1417	11.08
12	A	1456	1387	0.63
13	A	1450	1381	0.02
14	A	1445	1377	22.09
15	A	1336	1273	30.85
16	A	1280	1219	0.16
17	A	1143	1088	5.82
18	A	1105	1052	20.04
19	A	1104	1051	6.34
20	A	1098	1046	0.00
21	A	1061	1011	12.04
22	A	978	932	4.93
23	A	873	832	0.01
24	A	829	790	0.13
25	A	779	742	0.23
26	A	717	683	102.23
27	A	675	643	5.34
28	A	649	618	0.01
29	A	611	582	3.03
30	A	603	574	0.00
31	A	355	338	0.54
32	A	189	180	3.21
33	A	93	89	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-2.078	-0.000	0.029
H2	-2.468	0.893	-0.482
H3	-2.468	-0.893	-0.482
H4	-2.430	-0.000	1.074
C5	1.502	-0.713	0.017
H6	2.370	-1.372	0.024
C7	1.502	0.713	0.017
H8	2.370	1.372	0.024
C9	0.168	1.125	-0.015
H10	-0.277	2.120	-0.026
C11	0.168	-1.125	-0.015
H12	-0.277	-2.120	-0.026
N13	-0.627	0.000	-0.043

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.1003	1.1003	1.1030	3.6496	4.6542	3.6496	4.6542	2.5118	2.7817	2.5118	2.7817	1.4527
H2	1.1003		1.7864	1.7944	4.3106	5.3653	4.0043	4.8870	2.6864	2.5514	3.3519	3.7528	2.0924
H3	1.1003	1.7864		1.7944	4.0045	4.8871	4.3107	5.3652	3.3518	3.7527	2.6865	2.5517	2.0925
H4	1.1030	1.7944	1.7944		4.1332	5.1012	4.1333	5.1014	3.0333	3.2155	3.0331	3.2151	2.1214
C5	3.6496	4.3106	4.0045	4.1332		1.0902	1.4255	2.2585	2.2705	3.3447	1.3961	2.2681	2.2454
H6	4.6542	5.3653	4.8871	5.1012	1.0902		2.2585	2.7445	3.3291	4.3817	2.2159	2.7505	3.2964
C7	3.6496	4.0043	4.3107	4.1333	1.4255	2.2585		1.0902	1.3962	2.2681	2.2705	3.3447	2.2454
H8	4.6542	4.8870	5.3652	5.1014	2.2585	2.7445	1.0902		2.2159	2.7505	3.3291	4.3817	3.2964
C9	2.5118	2.6864	3.3518	3.0333	2.2705	3.3291	1.3962	2.2159		1.0900	2.2490	3.2744	1.3773
H10	2.7817	2.5514	3.7527	3.2155	3.3447	4.3817	2.2681	2.7505	1.0900		3.2744	4.2391	2.1483
C11	2.5118	3.3519	2.6865	3.0331	1.3961	2.2159	2.2705	3.3291	2.2490	3.2744		1.0900	1.3773
H12	2.7817	3.7528	2.5517	3.2151	2.2681	2.7505	3.3447	4.3817	3.2744	4.2391	1.0900		2.1483
N13	1.4527	2.0924	2.0925	2.1214	2.2454	3.2964	2.2454	3.2964	1.3773	2.1483	1.3773	2.1483

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.120	C1	N13	C11	125.119
H2	C1	H3	108.548	H2	C1	H4	109.061
H2	C1	N13	109.318	H3	C1	H4	109.061
H3	C1	N13	109.321	H4	C1	N13	111.481
C5	C7	H8	127.226	C5	C7	C9	107.154
C5	C11	H12	131.250	C5	C11	N13	108.110
H6	C5	C7	127.226	H6	C5	C11	125.613
C7	C5	C11	107.154	C7	C9	H10	131.251
C7	C9	N13	108.110	H8	C7	C9	125.613
C9	N13	C11	109.467	H10	C9	N13	120.638
H12	C11	N13	120.638

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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

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