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	hartrees
Energy at 0K	-248.843466
Energy at 298.15K	-248.851355
HF Energy	-247.883415
Nuclear repulsion energy	223.647749

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3294	3120	1.75
2	A	3285	3111	5.98
3	A	3274	3101	2.93
4	A	3265	3092	1.21
5	A	3202	3033	9.27
6	A	3177	3009	16.47
7	A	3089	2926	48.34
8	A	1569	1486	35.23
9	A	1557	1475	9.31
10	A	1552	1470	1.80
11	A	1528	1448	13.32
12	A	1486	1407	10.47
13	A	1459	1382	0.16
14	A	1450	1373	5.69
15	A	1339	1268	36.74
16	A	1298	1230	0.06
17	A	1164	1103	6.26
18	A	1124	1065	19.79
19	A	1122	1063	8.58
20	A	1106	1047	4.48
21	A	1076	1019	12.32
22	A	993	941	5.36
23	A	885	839	0.00
24	A	763	723	0.19
25	A	738	699	0.54
26	A	699	662	135.24
27	A	680	644	7.20
28	A	622	589	0.01
29	A	609	577	4.41
30	A	581	550	0.01
31	A	359	340	0.67
32	A	186	177	3.97
33	A	101	96	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-2.071	-0.000	0.031
H2	-2.458	0.886	-0.473
H3	-2.458	-0.885	-0.475
H4	-2.412	-0.001	1.069
C5	1.493	-0.709	0.018
H6	2.356	-1.361	0.025
C7	1.493	0.709	0.018
H8	2.356	1.361	0.025
C9	0.169	1.119	-0.016
H10	-0.269	2.108	-0.027
C11	0.169	-1.119	-0.016
H12	-0.269	-2.108	-0.027
N13	-0.623	0.000	-0.046

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0901	1.0901	1.0927	3.6341	4.6314	3.6341	4.6314	2.5040	2.7733	2.5039	2.7733	1.4495
H2	1.0901		1.7704	1.7792	4.2893	5.3358	3.9857	4.8629	2.6762	2.5460	3.3357	3.7349	2.0814
H3	1.0901	1.7704		1.7792	3.9861	4.8634	4.2893	5.3357	3.3354	3.7343	2.6769	2.5472	2.0815
H4	1.0927	1.7792	1.7792		4.1059	5.0671	4.1063	5.0677	3.0155	3.2000	3.0146	3.1985	2.1079
C5	3.6341	4.2893	3.9861	4.1059		1.0815	1.4179	2.2428	2.2577	3.3228	1.3871	2.2505	2.2333
H6	4.6314	5.3358	4.8634	5.0671	1.0815		2.2428	2.7226	3.3072	4.3505	2.2010	2.7296	3.2764
C7	3.6341	3.9857	4.2893	4.1063	1.4179	2.2428		1.0815	1.3871	2.2505	2.2577	3.3228	2.2333
H8	4.6314	4.8629	5.3357	5.0677	2.2428	2.7226	1.0815		2.2010	2.7296	3.3071	4.3505	3.2764
C9	2.5040	2.6762	3.3354	3.0155	2.2577	3.3072	1.3871	2.2010		1.0813	2.2378	3.2560	1.3712
H10	2.7733	2.5460	3.7343	3.2000	3.3228	4.3505	2.2505	2.7296	1.0813		3.2560	4.2150	2.1372
C11	2.5039	3.3357	2.6769	3.0146	1.3871	2.2010	2.2577	3.3071	2.2378	3.2560		1.0813	1.3712
H12	2.7733	3.7349	2.5472	3.1985	2.2505	2.7296	3.3228	4.3505	3.2560	4.2150	1.0813		2.1372
N13	1.4495	2.0814	2.0815	2.1079	2.2333	3.2764	2.2333	3.2764	1.3712	2.1372	1.3712	2.1372

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.146	C1	N13	C11	125.145
H2	C1	H3	108.594	H2	C1	H4	109.198
H2	C1	N13	109.269	H3	C1	H4	109.200
H3	C1	N13	109.277	H4	C1	N13	111.258
C5	C7	H8	127.100	C5	C7	C9	107.191
C5	C11	H12	131.085	C5	C11	N13	108.122
H6	C5	C7	127.100	H6	C5	C11	125.701
C7	C5	C11	107.190	C7	C9	H10	131.086
C7	C9	N13	108.121	H8	C7	C9	125.700
C9	N13	C11	109.371	H10	C9	N13	120.792
H12	C11	N13	120.792

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

using model chemistry: MP2=FULL/6-311G*

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=FULL/6-311G*

States and conformations

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