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	hartrees
Energy at 0K	-249.403693
Energy at 298.15K	-249.411671
Nuclear repulsion energy	223.575055

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3280	3165	0.93
2	A	3271	3156	3.91
3	A	3259	3145	2.73
4	A	3248	3135	1.88
5	A	3157	3046	8.46
6	A	3123	3014	16.94
7	A	3040	2934	62.56
8	A	1569	1514	0.46
9	A	1555	1500	45.63
10	A	1494	1442	6.24
11	A	1460	1409	9.99
12	A	1447	1396	1.13
13	A	1431	1381	19.39
14	A	1417	1367	1.71
15	A	1340	1293	34.69
16	A	1272	1228	0.11
17	A	1127	1088	4.35
18	A	1103	1065	24.45
19	A	1093	1055	10.63
20	A	1084	1046	1.07
21	A	1057	1020	8.60
22	A	980	946	9.14
23	A	879	848	0.00
24	A	874	843	0.09
25	A	817	788	0.47
26	A	727	701	93.42
27	A	680	656	5.03
28	A	679	655	0.01
29	A	625	603	0.00
30	A	618	596	6.80
31	A	359	346	0.61
32	A	193	186	2.95
33	A	75	73	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	2.068	0.000	0.025
H2	2.462	-0.890	-0.486
H3	2.462	0.890	-0.486
H4	2.434	-0.000	1.065
C5	-1.491	0.711	0.015
H6	-2.358	1.367	0.021
C7	-1.491	-0.711	0.015
H8	-2.358	-1.367	0.021
C9	-0.172	-1.118	-0.013
H10	0.267	-2.112	-0.022
C11	-0.172	1.118	-0.013
H12	0.267	2.112	-0.022
N13	0.625	-0.000	-0.037

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0989	1.0989	1.1030	3.6290	4.6324	3.6290	4.6324	2.5030	2.7757	2.5030	2.7757	1.4442
H2	1.0989		1.7794	1.7881	4.2939	5.3464	3.9884	4.8702	2.6853	2.5545	3.3448	3.7472	2.0899
H3	1.0989	1.7794		1.7881	3.9883	4.8701	4.2939	5.3464	3.3448	3.7473	2.6852	2.5544	2.0899
H4	1.1030	1.7881	1.7881		4.1252	5.0921	4.1252	5.0921	3.0336	3.2152	3.0336	3.2153	2.1187
C5	3.6290	4.2939	3.9883	4.1252		1.0876	1.4222	2.2520	2.2551	3.3263	1.3808	2.2486	2.2327
H6	4.6324	5.3464	4.8701	5.0921	1.0876		2.2520	2.7344	3.3101	4.3592	2.2011	2.7297	3.2820
C7	3.6290	3.9884	4.2939	4.1252	1.4222	2.2520		1.0876	1.3808	2.2486	2.2551	3.3263	2.2327
H8	4.6324	4.8702	5.3464	5.0921	2.2520	2.7344	1.0876		2.2011	2.7297	3.3101	4.3592	3.2820
C9	2.5030	2.6853	3.3448	3.0336	2.2551	3.3101	1.3808	2.2011		1.0873	2.2351	3.2595	1.3726
H10	2.7757	2.5545	3.7473	3.2152	3.3263	4.3592	2.2486	2.7297	1.0873		3.2595	4.2243	2.1423
C11	2.5030	3.3448	2.6852	3.0336	1.3808	2.2011	2.2551	3.3101	2.2351	3.2595		1.0873	1.3726
H12	2.7757	3.7472	2.5544	3.2153	2.2486	2.7297	3.3263	4.3592	3.2595	4.2243	1.0873		2.1422
N13	1.4442	2.0899	2.0899	2.1187	2.2327	3.2820	2.2327	3.2820	1.3726	2.1423	1.3726	2.1422

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.383	C1	N13	C11	125.382
H2	C1	H3	108.119	H2	C1	H4	108.599
H2	C1	N13	109.784	H3	C1	H4	108.598
H3	C1	N13	109.785	H4	C1	N13	111.868
C5	C7	H8	127.106	C5	C7	C9	107.120
C5	C11	H12	130.944	C5	C11	N13	108.369
H6	C5	C7	127.107	H6	C5	C11	125.769
C7	C5	C11	107.119	C7	C9	H10	130.943
C7	C9	N13	108.369	H8	C7	C9	125.769
C9	N13	C11	109.020	H10	C9	N13	120.687
H12	C11	N13	120.687

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

using model chemistry: B3PW91/cc-pVDZ

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	0.029
2	H	0.057
3	H	0.057
4	H	0.064
5	C	-0.061
6	H	-0.010
7	C	-0.061
8	H	-0.010
9	C	0.051
10	H	0.014
11	C	0.051
12	H	0.014
13	N	-0.195

	x	y	z	Total
	2.205	0.000	0.004	2.205
CHELPG
AIM
ESP

<r²>	143.252
(<r²>)^1/2	11.969

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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