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	hartrees
Energy at 0K	-249.412389
Energy at 298.15K	-249.420453
Nuclear repulsion energy	222.419590

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3305	3179	1.01
2	A	3294	3169	8.83
3	A	3279	3154	7.96
4	A	3267	3143	3.84
5	A	3153	3033	14.20
6	A	3121	3002	26.72
7	A	3047	2932	62.34
8	A	1574	1514	2.49
9	A	1554	1495	22.35
10	A	1554	1495	6.44
11	A	1534	1476	17.26
12	A	1481	1425	14.58
13	A	1442	1387	6.19
14	A	1404	1351	0.04
15	A	1330	1279	0.03
16	A	1327	1277	50.44
17	A	1169	1125	5.91
18	A	1133	1090	11.78
19	A	1131	1088	22.80
20	A	1095	1053	4.05
21	A	1076	1035	4.30
22	A	997	960	10.76
23	A	909	874	0.01
24	A	907	873	0.04
25	A	847	814	0.04
26	A	748	720	97.61
27	A	710	683	0.03
28	A	680	654	4.39
29	A	637	613	0.00
30	A	633	609	15.91
31	A	366	352	0.76
32	A	205	198	5.46
33	A	72	69	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	2.087	0.000	0.020
H2	2.471	-0.886	-0.492
H3	2.471	0.886	-0.491
H4	2.459	-0.000	1.052
C5	-1.497	0.715	0.012
H6	-2.364	1.359	0.017
C7	-1.497	-0.715	0.012
H8	-2.364	-1.359	0.017
C9	-0.178	-1.129	-0.011
H10	0.253	-2.118	-0.018
C11	-0.178	1.129	-0.011
H12	0.253	2.118	-0.018
N13	0.629	-0.000	-0.029

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0931	1.0931	1.0966	3.6548	4.6534	3.6548	4.6534	2.5307	2.8021	2.5307	2.8021	1.4584
H2	1.0931		1.7719	1.7796	4.3089	5.3551	4.0042	4.8848	2.7033	2.5816	3.3630	3.7644	2.0959
H3	1.0931	1.7719		1.7796	4.0042	4.8847	4.3090	5.3551	3.3631	3.7646	2.7032	2.5813	2.0959
H4	1.0966	1.7796	1.7796		4.1529	5.1165	4.1528	5.1164	3.0589	3.2401	3.0591	3.2405	2.1250
C5	3.6548	4.3089	4.0042	4.1529		1.0796	1.4298	2.2477	2.2680	3.3305	1.3835	2.2438	2.2439
H6	4.6534	5.3551	4.8847	5.1165	1.0796		2.2477	2.7182	3.3125	4.3522	2.1983	2.7249	3.2874
C7	3.6548	4.0042	4.3090	4.1528	1.4298	2.2477		1.0796	1.3835	2.2438	2.2680	3.3305	2.2439
H8	4.6534	4.8848	5.3551	5.1164	2.2477	2.7182	1.0796		2.1983	2.7249	3.3125	4.3522	3.2874
C9	2.5307	2.7033	3.3631	3.0589	2.2680	3.3125	1.3835	2.1983		1.0787	2.2588	3.2762	1.3881
H10	2.8021	2.5816	3.7646	3.2401	3.3305	4.3522	2.2438	2.7249	1.0787		3.2762	4.2368	2.1515
C11	2.5307	3.3630	2.7032	3.0591	1.3835	2.1983	2.2680	3.3125	2.2588	3.2762		1.0787	1.3881
H12	2.8021	3.7644	2.5813	3.2405	2.2438	2.7249	3.3305	4.3522	3.2762	4.2368	1.0787		2.1516
N13	1.4584	2.0959	2.0959	2.1250	2.2439	3.2874	2.2439	3.2874	1.3881	2.1515	1.3881	2.1516

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.486	C1	N13	C11	125.485
H2	C1	H3	108.298	H2	C1	H4	108.721
H2	C1	N13	109.629	H3	C1	H4	108.721
H3	C1	N13	109.632	H4	C1	N13	111.765
C5	C7	H8	126.633	C5	C7	C9	107.434
C5	C11	H12	130.969	C5	C11	N13	108.113
H6	C5	C7	126.633	H6	C5	C11	125.929
C7	C5	C11	107.434	C7	C9	H10	130.968
C7	C9	N13	108.114	H8	C7	C9	125.929
C9	N13	C11	108.904	H10	C9	N13	120.918
H12	C11	N13	120.918

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

using model chemistry: B3LYP/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	-0.236
2	H	0.160
3	H	0.160
4	H	0.165
5	C	-0.184
6	H	0.119
7	C	-0.184
8	H	0.119
9	C	0.093
10	H	0.138
11	C	0.093
12	H	0.138
13	N	-0.578

	x	y	z	Total
	2.163	0.000	0.011	2.163
CHELPG
AIM
ESP

	x	y	z
x	10.272	0.003	0.028
y	0.003	8.873	0.000
z	0.028	0.000	3.853

<r²>	144.624
(<r²>)^1/2	12.026

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

using model chemistry: B3LYP/6-31G

States and conformations

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