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	hartrees
Energy at 0K	-249.187823
Energy at 298.15K	-249.195774
HF Energy	-248.920003
Nuclear repulsion energy	223.602191

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3304	3136	1.40
2	A	3296	3129	8.34
3	A	3284	3118	5.57
4	A	3275	3108	1.92
5	A	3185	3024	12.35
6	A	3157	2996	21.81
7	A	3084	2927	57.24
8	A	1584	1503	1.63
9	A	1571	1491	31.02
10	A	1560	1481	5.46
11	A	1538	1459	13.15
12	A	1491	1415	19.65
13	A	1455	1381	7.00
14	A	1438	1365	0.04
15	A	1341	1273	45.09
16	A	1317	1250	0.27
17	A	1170	1111	7.18
18	A	1130	1073	23.21
19	A	1129	1071	8.59
20	A	1099	1044	1.44
21	A	1083	1028	6.22
22	A	995	944	7.29
23	A	891	845	0.01
24	A	835	793	0.10
25	A	790	750	0.10
26	A	726	689	91.61
27	A	679	645	5.11
28	A	659	626	0.04
29	A	617	586	0.00
30	A	613	582	5.46
31	A	359	341	0.55
32	A	184	175	3.69
33	A	95	90	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-2.027	0.001	0.002
H2	-2.396	1.007	-0.198
H3	-2.408	-0.668	-0.773
H4	-2.414	-0.330	0.968
C5	1.463	-0.689	-0.000
H6	2.296	-1.316	0.002
C7	1.467	0.686	0.001
H8	2.301	1.310	0.004
C9	0.159	1.087	-0.001
H10	-0.197	2.065	-0.002
C11	0.155	-1.087	0.000
H12	-0.207	-2.064	-0.003
N13	-0.611	0.002	-0.002

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0894	1.0925	1.0914	3.5579	4.5194	3.5608	4.5216	2.4415	2.7587	2.4392	2.7526	1.4166
H2	1.0894		1.7703	1.7737	4.2201	5.2394	3.8817	4.7113	2.5648	2.4490	3.3069	3.7758	2.0583
H3	1.0925	1.7703		1.7732	3.9471	4.8109	4.1769	5.1657	3.2040	3.5986	2.7101	2.7175	2.0668
H4	1.0914	1.7737	1.7732		4.0118	4.9076	4.1264	5.0839	3.0932	3.4050	2.8477	2.9690	2.0739
C5	3.5579	4.2201	3.9471	4.0118		1.0423	1.3759	2.1677	2.2032	3.2156	1.3666	2.1626	2.1858
H6	4.5194	5.2394	4.8109	4.9076	1.0423		2.1673	2.6258	3.2152	4.2003	2.1526	2.6121	3.1913
C7	3.5608	3.8817	4.1769	4.1264	1.3759	2.1673		1.0411	1.3673	2.1604	2.2059	3.2194	2.1877
H8	4.5216	4.7113	5.1657	5.0839	2.1677	2.6258	1.0411		2.1528	2.6090	3.2169	4.2034	3.1920
C9	2.4415	2.5648	3.2040	3.0932	2.2032	3.2152	1.3673	2.1528		1.0409	2.1741	3.1716	1.3308
H10	2.7587	2.4490	3.5986	3.4050	3.2156	4.2003	2.1604	2.6090	1.0409		3.1718	4.1284	2.1045
C11	2.4392	3.3069	2.7101	2.8477	1.3666	2.1526	2.2059	3.2169	2.1741	3.1718		1.0414	1.3315
H12	2.7526	3.7758	2.7175	2.9690	2.1626	2.6121	3.2194	4.2034	3.1716	4.1284	1.0414		2.1042
N13	1.4166	2.0583	2.0668	2.0739	2.1858	3.1913	2.1877	3.1920	1.3308	2.1045	1.3315	2.1042

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.379	C1	N13	C11	125.120
H2	C1	H3	108.457	H2	C1	H4	108.842
H2	C1	N13	109.753	H3	C1	H4	108.575
H3	C1	N13	110.253	H4	C1	N13	110.907
C5	C7	H8	126.949	C5	C7	C9	106.859
C5	C11	H12	127.299	C5	C11	N13	108.208
H6	C5	C7	126.784	H6	C5	C11	126.122
C7	C5	C11	107.093	C7	C9	H10	127.032
C7	C9	N13	108.339	H8	C7	C9	126.192
C9	N13	C11	109.499	H10	C9	N13	124.629
H12	C11	N13	124.492

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

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	-0.303
2	H	0.175
3	H	0.175
4	H	0.177
5	C	-0.222
6	H	0.151
7	C	-0.222
8	H	0.151
9	C	0.021
10	H	0.162
11	C	0.021
12	H	0.162
13	N	-0.449

<r²>	143.223
(<r²>)^1/2	11.968

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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