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	hartrees
Energy at 0K	-249.420983
Energy at 298.15K	-249.428987
Nuclear repulsion energy	224.745086

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3278	3147	1.29
2	A	3269	3139	6.60
3	A	3257	3127	4.17
4	A	3246	3117	2.19
5	A	3152	3026	12.27
6	A	3121	2996	20.92
7	A	3047	2925	60.01
8	A	1573	1510	0.69
9	A	1556	1494	45.44
10	A	1516	1456	6.86
11	A	1487	1427	11.58
12	A	1453	1395	3.02
13	A	1442	1385	11.87
14	A	1423	1366	0.62
15	A	1340	1287	38.62
16	A	1285	1234	0.11
17	A	1139	1093	5.24
18	A	1110	1066	26.21
19	A	1104	1060	10.51
20	A	1090	1047	0.04
21	A	1064	1022	8.27
22	A	988	948	8.85
23	A	881	846	0.01
24	A	876	841	0.11
25	A	824	791	1.01
26	A	729	700	110.48
27	A	688	661	0.01
28	A	678	651	5.52
29	A	627	602	0.00
30	A	622	597	9.40
31	A	351	337	0.53
32	A	195	187	3.55
33	A	80	77	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	2.062	-0.000	0.025
H2	2.449	-0.882	-0.483
H3	2.449	0.883	-0.482
H4	2.422	-0.000	1.057
C5	-1.484	0.707	0.015
H6	-2.344	1.356	0.021
C7	-1.484	-0.707	0.015
H8	-2.344	-1.356	0.021
C9	-0.173	-1.112	-0.013
H10	0.262	-2.098	-0.022
C11	-0.173	1.112	-0.013
H12	0.262	2.098	-0.022
N13	0.621	-0.000	-0.037

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0892	1.0892	1.0927	3.6153	4.6099	3.6153	4.6099	2.4965	2.7645	2.4965	2.7645	1.4425
H2	1.0892		1.7652	1.7744	4.2710	5.3141	3.9680	4.8428	2.6737	2.5442	3.3279	3.7254	2.0787
H3	1.0892	1.7652		1.7744	3.9679	4.8426	4.2710	5.3142	3.3280	3.7255	2.6735	2.5438	2.0787
H4	1.0927	1.7744	1.7744		4.1034	5.0621	4.1032	5.0619	3.0187	3.1978	3.0189	3.1982	2.1070
C5	3.6153	4.2710	3.9679	4.1034		1.0778	1.4144	2.2358	2.2427	3.3044	1.3722	2.2326	2.2205
H6	4.6099	5.3141	4.8426	5.0621	1.0778		2.2358	2.7128	3.2878	4.3276	2.1850	2.7101	3.2607
C7	3.6153	3.9680	4.2710	4.1032	1.4144	2.2358		1.0778	1.3722	2.2326	2.2427	3.3044	2.2205
H8	4.6099	4.8428	5.3142	5.0619	2.2358	2.7128	1.0778		2.1850	2.7101	3.2878	4.3276	3.2607
C9	2.4965	2.6737	3.3280	3.0187	2.2427	3.2878	1.3722	2.1850		1.0776	2.2247	3.2398	1.3666
H10	2.7645	2.5442	3.7255	3.1978	3.3044	4.3276	2.2326	2.7101	1.0776		3.2398	4.1961	2.1285
C11	2.4965	3.3279	2.6735	3.0189	1.3722	2.1850	2.2427	3.2878	2.2247	3.2398		1.0776	1.3666
H12	2.7645	3.7254	2.5438	3.1982	2.2326	2.7101	3.3044	4.3276	3.2398	4.1961	1.0776		2.1285
N13	1.4425	2.0787	2.0787	2.1070	2.2205	3.2607	2.2205	3.2607	1.3666	2.1285	1.3666	2.1285

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.406	C1	N13	C11	125.406
H2	C1	H3	108.253	H2	C1	H4	108.825
H2	C1	N13	109.594	H3	C1	H4	108.825
H3	C1	N13	109.592	H4	C1	N13	111.681
C5	C7	H8	127.038	C5	C7	C9	107.172
C5	C11	H12	130.998	C5	C11	N13	108.341
H6	C5	C7	127.038	H6	C5	C11	125.784
C7	C5	C11	107.172	C7	C9	H10	130.998
C7	C9	N13	108.341	H8	C7	C9	125.784
C9	N13	C11	108.970	H10	C9	N13	120.660
H12	C11	N13	120.660

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

using model chemistry: B1B95/6-311G**

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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Number	Element	Mulliken
1	C	-0.188
2	H	0.132
3	H	0.132
4	H	0.143
5	C	-0.201
6	H	0.097
7	C	-0.201
8	H	0.097
9	C	0.062
10	H	0.111
11	C	0.062
12	H	0.111
13	N	-0.355

	x	y	z	Total
	2.193	0.000	0.006	2.193
CHELPG
AIM
ESP

	x	y	z
x	10.905	-0.000	0.033
y	-0.000	9.425	0.000
z	0.033	0.000	5.095

<r²>	142.113
(<r²>)^1/2	11.921

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

using model chemistry: B1B95/6-311G**

States and conformations

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