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	hartrees
Energy at 0K	-249.369459
Energy at 298.15K	-249.377447
Nuclear repulsion energy	224.507258

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3297	3148	1.25
2	A	3288	3140	7.17
3	A	3276	3128	4.26
4	A	3266	3118	1.77
5	A	3170	3027	11.10
6	A	3139	2997	19.68
7	A	3060	2922	59.45
8	A	1591	1519	0.73
9	A	1569	1498	45.81
10	A	1525	1457	6.31
11	A	1497	1429	10.97
12	A	1467	1400	0.46
13	A	1454	1388	18.03
14	A	1437	1372	0.37
15	A	1348	1287	39.08
16	A	1293	1235	0.30
17	A	1143	1092	5.78
18	A	1117	1067	24.38
19	A	1111	1061	9.93
20	A	1097	1048	0.01
21	A	1071	1023	6.16
22	A	990	945	7.46
23	A	876	837	0.00
24	A	875	835	0.08
25	A	818	781	0.38
26	A	735	701	86.62
27	A	683	652	0.04
28	A	680	650	4.79
29	A	626	598	0.00
30	A	620	592	6.68
31	A	353	337	0.47
32	A	193	184	3.58
33	A	85	81	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	2.063	-0.000	0.025
H2	2.452	-0.883	-0.482
H3	2.452	0.884	-0.482
H4	2.425	-0.000	1.058
C5	-1.485	0.708	0.015
H6	-2.347	1.358	0.021
C7	-1.485	-0.708	0.015
H8	-2.347	-1.358	0.021
C9	-0.173	-1.114	-0.013
H10	0.265	-2.100	-0.022
C11	-0.173	1.114	-0.013
H12	0.265	2.100	-0.022
N13	0.622	0.000	-0.038

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0906	1.0906	1.0942	3.6178	4.6139	3.6178	4.6139	2.4979	2.7651	2.4980	2.7651	1.4421
H2	1.0906		1.7672	1.7755	4.2754	5.3202	3.9721	4.8482	2.6762	2.5447	3.3313	3.7279	2.0799
H3	1.0906	1.7672		1.7755	3.9720	4.8480	4.2754	5.3202	3.3314	3.7281	2.6760	2.5444	2.0799
H4	1.0942	1.7755	1.7755		4.1083	5.0687	4.1082	5.0685	3.0226	3.2004	3.0229	3.2009	2.1098
C5	3.6178	4.2754	3.9720	4.1083		1.0796	1.4159	2.2387	2.2452	3.3089	1.3738	2.2365	2.2235
H6	4.6139	5.3202	4.8480	5.0687	1.0796		2.2387	2.7166	3.2921	4.3339	2.1879	2.7152	3.2653
C7	3.6178	3.9721	4.2754	4.1082	1.4159	2.2387		1.0796	1.3738	2.2365	2.2452	3.3089	2.2235
H8	4.6139	4.8482	5.3202	5.0685	2.2387	2.7166	1.0796		2.1879	2.7152	3.2921	4.3339	3.2653
C9	2.4979	2.6762	3.3314	3.0226	2.2452	3.2921	1.3738	2.1879		1.0792	2.2274	3.2436	1.3685
H10	2.7651	2.5447	3.7281	3.2004	3.3089	4.3339	2.2365	2.7152	1.0792		3.2436	4.2004	2.1304
C11	2.4980	3.3313	2.6760	3.0229	1.3738	2.1879	2.2452	3.2921	2.2274	3.2436		1.0792	1.3685
H12	2.7651	3.7279	2.5444	3.2009	2.2365	2.7152	3.3089	4.3339	3.2436	4.2004	1.0792		2.1304
N13	1.4421	2.0799	2.0799	2.1098	2.2235	3.2653	2.2235	3.2653	1.3685	2.1304	1.3685	2.1304

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.415	C1	N13	C11	125.415
H2	C1	H3	108.224	H2	C1	H4	108.712
H2	C1	N13	109.634	H3	C1	H4	108.711
H3	C1	N13	109.633	H4	C1	N13	111.849
C5	C7	H8	127.044	C5	C7	C9	107.180
C5	C11	H12	131.106	C5	C11	N13	108.348
H6	C5	C7	127.044	H6	C5	C11	125.770
C7	C5	C11	107.179	C7	C9	H10	131.106
C7	C9	N13	108.348	H8	C7	C9	125.770
C9	N13	C11	108.942	H10	C9	N13	120.546
H12	C11	N13	120.546

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

using model chemistry: B1B95/6-31G**

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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Number	Element	Mulliken
1	C	-0.210
2	H	0.141
3	H	0.141
4	H	0.146
5	C	-0.174
6	H	0.099
7	C	-0.174
8	H	0.099
9	C	0.071
10	H	0.113
11	C	0.071
12	H	0.113
13	N	-0.437

	x	y	z	Total
	2.125	0.000	0.010	2.125
CHELPG
AIM
ESP

	x	y	z
x	10.455	-0.000	0.016
y	-0.000	9.003	0.000
z	0.016	0.000	4.194

<r²>	142.032
(<r²>)^1/2	11.918

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

using model chemistry: B1B95/6-31G**

States and conformations

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