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	hartrees
Energy at 0K	-248.776256
Energy at 298.15K	-248.784259
HF Energy	-247.858840
Nuclear repulsion energy	223.941843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3365	3135	1.26
2	A	3355	3125	5.98
3	A	3343	3115	3.24
4	A	3334	3106	1.62
5	A	3242	3021	12.13
6	A	3215	2995	19.34
7	A	3134	2920	59.24
8	A	1612	1501	0.06
9	A	1606	1496	55.65
10	A	1574	1466	9.02
11	A	1545	1439	12.21
12	A	1512	1408	16.27
13	A	1477	1376	7.45
14	A	1473	1372	0.59
15	A	1367	1273	44.25
16	A	1341	1250	0.25
17	A	1182	1101	6.31
18	A	1145	1067	28.79
19	A	1144	1066	8.51
20	A	1109	1033	0.76
21	A	1098	1023	8.00
22	A	1012	943	8.57
23	A	904	842	0.24
24	A	812	757	0.07
25	A	802	747	0.47
26	A	729	679	149.14
27	A	689	642	5.32
28	A	680	634	0.09
29	A	597	557	7.39
30	A	592	552	0.00
31	A	361	336	0.53
32	A	177	165	4.14
33	A	106	99	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	2.072	-0.000	0.028
H2	2.457	-0.882	-0.477
H3	2.457	0.882	-0.476
H4	2.423	-0.000	1.059
C5	-1.491	0.714	0.016
H6	-2.350	1.361	0.025
C7	-1.491	-0.714	0.016
H8	-2.350	-1.361	0.025
C9	-0.173	-1.118	-0.014
H10	0.259	-2.103	-0.025
C11	-0.173	1.118	-0.014
H12	0.259	2.103	-0.025
N13	0.626	0.000	-0.042

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0865	1.0865	1.0895	3.6345	4.6272	3.6345	4.6272	2.5085	2.7774	2.5085	2.7774	1.4477
H2	1.0865		1.7640	1.7717	4.2869	5.3281	3.9823	4.8568	2.6805	2.5546	3.3358	3.7341	2.0777
H3	1.0865	1.7640		1.7717	3.9821	4.8566	4.2869	5.3281	3.3359	3.7343	2.6803	2.5542	2.0777
H4	1.0895	1.7717	1.7717		4.1138	5.0706	4.1137	5.0704	3.0237	3.2065	3.0240	3.2070	2.1080
C5	3.6345	4.2869	3.9821	4.1138		1.0753	1.4282	2.2458	2.2571	3.3167	1.3790	2.2347	2.2356
H6	4.6272	5.3281	4.8566	5.0706	1.0753		2.2458	2.7218	3.2993	4.3369	2.1911	2.7131	3.2736
C7	3.6345	3.9823	4.2869	4.1137	1.4282	2.2458		1.0753	1.3790	2.2347	2.2571	3.3167	2.2356
H8	4.6272	4.8568	5.3281	5.0704	2.2458	2.7218	1.0753		2.1911	2.7131	3.2993	4.3369	3.2736
C9	2.5085	2.6805	3.3359	3.0237	2.2571	3.2993	1.3790	2.1911		1.0758	2.2354	3.2495	1.3744
H10	2.7774	2.5546	3.7343	3.2065	3.3167	4.3369	2.2347	2.7131	1.0758		3.2495	4.2059	2.1349
C11	2.5085	3.3358	2.6803	3.0240	1.3790	2.1911	2.2571	3.2993	2.2354	3.2495		1.0758	1.3744
H12	2.7774	3.7341	2.5542	3.2070	2.2347	2.7131	3.3167	4.3369	3.2495	4.2059	1.0758		2.1349
N13	1.4477	2.0777	2.0777	2.1080	2.2356	3.2736	2.2356	3.2736	1.3744	2.1349	1.3744	2.1349

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.444	C1	N13	C11	125.444
H2	C1	H3	108.543	H2	C1	H4	109.016
H2	C1	N13	109.313	H3	C1	H4	109.016
H3	C1	N13	109.311	H4	C1	N13	111.589
C5	C7	H8	126.979	C5	C7	C9	107.017
C5	C11	H12	130.695	C5	C11	N13	108.568
H6	C5	C7	126.979	H6	C5	C11	125.999
C7	C5	C11	107.017	C7	C9	H10	130.695
C7	C9	N13	108.568	H8	C7	C9	125.999
C9	N13	C11	108.825	H10	C9	N13	120.735
H12	C11	N13	120.735

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

using model chemistry: MP3=FULL/6-31+G**

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=FULL/6-31+G**

States and conformations

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