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	hartrees
Energy at 0K	-249.381992
Energy at 298.15K	-249.389791
Nuclear repulsion energy	221.455161

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3195	3178	0.70
2	A	3187	3170	7.17
3	A	3175	3158	6.50
4	A	3165	3148	2.88
5	A	3057	3041	13.76
6	A	3025	3009	23.72
7	A	2957	2942	75.21
8	A	1501	1493	0.15
9	A	1489	1481	25.25
10	A	1475	1467	7.87
11	A	1456	1448	12.74
12	A	1412	1404	17.99
13	A	1379	1371	4.12
14	A	1347	1340	0.03
15	A	1268	1262	41.74
16	A	1261	1255	0.10
17	A	1111	1105	5.15
18	A	1080	1074	25.57
19	A	1078	1072	11.19
20	A	1050	1045	3.89
21	A	1030	1025	8.28
22	A	950	945	8.64
23	A	858	853	0.09
24	A	833	829	0.07
25	A	775	770	0.23
26	A	695	691	134.61
27	A	649	646	5.68
28	A	638	635	0.04
29	A	601	598	0.00
30	A	589	586	6.14
31	A	349	347	0.71
32	A	183	182	3.39
33	A	86	85	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	2.095	0.000	0.028
H2	2.488	-0.892	-0.481
H3	2.488	0.892	-0.480
H4	2.450	-0.001	1.074
C5	-1.506	0.717	0.017
H6	-2.376	1.371	0.025
C7	-1.506	-0.717	0.017
H8	-2.376	-1.371	0.025
C9	-0.176	-1.131	-0.015
H10	0.263	-2.125	-0.026
C11	-0.176	1.131	-0.015
H12	0.263	2.125	-0.026
N13	0.632	-0.000	-0.043

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0999	1.0999	1.1040	3.6722	4.6763	3.6722	4.6763	2.5378	2.8068	2.5378	2.8068	1.4653
H2	1.0999		1.7843	1.7927	4.3352	5.3883	4.0295	4.9136	2.7156	2.5851	3.3777	3.7769	2.1059
H3	1.0999	1.7843		1.7927	4.0294	4.9135	4.3353	5.3885	3.3779	3.7773	2.7154	2.5846	2.1059
H4	1.1040	1.7927	1.7927		4.1579	5.1257	4.1577	5.1253	3.0599	3.2418	3.0603	3.2426	2.1343
C5	3.6722	4.3352	4.0294	4.1579		1.0879	1.4333	2.2612	2.2767	3.3480	1.3935	2.2620	2.2558
H6	4.6763	5.3883	4.9135	5.1257	1.0879		2.2613	2.7418	3.3313	4.3804	2.2128	2.7446	3.3057
C7	3.6722	4.0295	4.3353	4.1577	1.4333	2.2613		1.0879	1.3935	2.2620	2.2767	3.3480	2.2557
H8	4.6763	4.9136	5.3885	5.1253	2.2612	2.7418	1.0879		2.2128	2.7446	3.3312	4.3804	3.3057
C9	2.5378	2.7156	3.3779	3.0599	2.2767	3.3313	1.3935	2.2128		1.0872	2.2617	3.2858	1.3901
H10	2.8068	2.5851	3.7773	3.2418	3.3480	4.3804	2.2620	2.7446	1.0872		3.2858	4.2509	2.1573
C11	2.5378	3.3777	2.7154	3.0603	1.3935	2.2128	2.2767	3.3312	2.2617	3.2858		1.0872	1.3901
H12	2.8068	3.7769	2.5846	3.2426	2.2620	2.7446	3.3480	4.3804	3.2858	4.2509	1.0872		2.1573
N13	1.4653	2.1059	2.1059	2.1343	2.2558	3.3057	2.2557	3.3057	1.3901	2.1573	1.3901	2.1573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.418	C1	N13	C11	125.416
H2	C1	H3	108.405	H2	C1	H4	108.867
H2	C1	N13	109.534	H3	C1	H4	108.866
H3	C1	N13	109.537	H4	C1	N13	111.570
C5	C7	H8	126.967	C5	C7	C9	107.292
C5	C11	H12	131.115	C5	C11	N13	108.266
H6	C5	C7	126.968	H6	C5	C11	125.734
C7	C5	C11	107.292	C7	C9	H10	131.115
C7	C9	N13	108.266	H8	C7	C9	125.734
C9	N13	C11	108.881	H10	C9	N13	120.618
H12	C11	N13	120.618

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

using model chemistry: BLYP/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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Number	Element	Mulliken
1	C	-0.250
2	H	0.150
3	H	0.150
4	H	0.162
5	C	-0.139
6	H	0.103
7	C	-0.139
8	H	0.103
9	C	-0.174
10	H	0.112
11	C	-0.174
12	H	0.112
13	N	-0.014

	x	y	z	Total
	2.220	0.000	0.005	2.220
CHELPG
AIM
ESP

<r²>	146.609
(<r²>)^1/2	12.108

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

using model chemistry: BLYP/6-31+G**

States and conformations

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