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	hartrees
Energy at 0K	-249.574412
Energy at 298.15K	-249.582418
HF Energy	-249.574412
Nuclear repulsion energy	224.159464

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3258	3152	0.56
2	A	3250	3144	3.63
3	A	3239	3134	3.18
4	A	3229	3124	2.11
5	A	3120	3019	10.71
6	A	3090	2989	18.17
7	A	3026	2928	62.61
8	A	1551	1500	0.13
9	A	1538	1488	34.64
10	A	1513	1464	7.63
11	A	1492	1443	11.20
12	A	1453	1406	14.10
13	A	1416	1370	4.84
14	A	1392	1347	0.04
15	A	1318	1275	41.99
16	A	1301	1259	0.08
17	A	1146	1109	3.77
18	A	1108	1072	27.23
19	A	1106	1070	9.68
20	A	1077	1042	0.57
21	A	1061	1027	7.52
22	A	986	954	9.48
23	A	891	862	0.08
24	A	890	861	0.05
25	A	840	812	0.84
26	A	734	710	121.13
27	A	696	674	0.06
28	A	673	651	5.38
29	A	630	609	0.00
30	A	621	601	10.09
31	A	358	346	0.65
32	A	193	186	2.99
33	A	68	66	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	2.069	-0.000	0.026
H2	2.459	-0.882	-0.478
H3	2.459	0.883	-0.478
H4	2.424	-0.000	1.059
C5	-1.487	0.709	0.016
H6	-2.347	1.357	0.023
C7	-1.487	-0.709	0.016
H8	-2.347	-1.357	0.023
C9	-0.175	-1.116	-0.014
H10	0.259	-2.101	-0.024
C11	-0.175	1.116	-0.014
H12	0.259	2.101	-0.024
N13	0.623	0.000	-0.040

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0885	1.0885	1.0922	3.6260	4.6196	3.6260	4.6196	2.5063	2.7737	2.5063	2.7737	1.4477
H2	1.0885		1.7653	1.7726	4.2832	5.3253	3.9802	4.8548	2.6842	2.5556	3.3384	3.7346	2.0837
H3	1.0885	1.7653		1.7726	3.9801	4.8546	4.2832	5.3253	3.3385	3.7348	2.6840	2.5552	2.0837
H4	1.0922	1.7726	1.7726		4.1093	5.0671	4.1092	5.0669	3.0247	3.2050	3.0250	3.2055	2.1097
C5	3.6260	4.2832	3.9801	4.1093		1.0764	1.4187	2.2379	2.2483	3.3086	1.3741	2.2329	2.2265
H6	4.6196	5.3253	4.8546	5.0671	1.0764		2.2379	2.7136	3.2915	4.3298	2.1857	2.7102	3.2655
C7	3.6260	3.9802	4.2832	4.1092	1.4187	2.2379		1.0764	1.3741	2.2329	2.2483	3.3086	2.2265
H8	4.6196	4.8548	5.3253	5.0669	2.2379	2.7136	1.0764		2.1857	2.7102	3.2915	4.3298	3.2655
C9	2.5063	2.6842	3.3385	3.0247	2.2483	3.2915	1.3741	2.1857		1.0761	2.2321	3.2461	1.3720
H10	2.7737	2.5556	3.7348	3.2050	3.3086	4.3298	2.2329	2.7102	1.0761		3.2461	4.2019	2.1323
C11	2.5063	3.3384	2.6840	3.0250	1.3741	2.1857	2.2483	3.2915	2.2321	3.2461		1.0761	1.3720
H12	2.7737	3.7346	2.5552	3.2055	2.2329	2.7102	3.3086	4.3298	3.2461	4.2019	1.0761		2.1323
N13	1.4477	2.0837	2.0837	2.1097	2.2265	3.2655	2.2265	3.2655	1.3720	2.1323	1.3720	2.1323

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.441	C1	N13	C11	125.441
H2	C1	H3	108.365	H2	C1	H4	108.755
H2	C1	N13	109.672	H3	C1	H4	108.755
H3	C1	N13	109.671	H4	C1	N13	111.558
C5	C7	H8	126.976	C5	C7	C9	107.217
C5	C11	H12	130.980	C5	C11	N13	108.345
H6	C5	C7	126.976	H6	C5	C11	125.801
C7	C5	C11	107.217	C7	C9	H10	130.980
C7	C9	N13	108.345	H8	C7	C9	125.801
C9	N13	C11	108.873	H10	C9	N13	120.674
H12	C11	N13	120.674

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

using model chemistry: B3LYP/aug-cc-pVTZ

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: B3LYP/aug-cc-pVTZ

States and conformations

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