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	hartrees
Energy at 0K	-249.317101
Energy at 298.15K	-249.310507
HF Energy	-249.497501
Nuclear repulsion energy	223.920923

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3269	3154	1.17
2	A	3260	3146	6.56
3	A	3248	3134	4.15
4	A	3238	3125	1.99
5	A	3129	3019	11.71
6	A	3096	2988	20.19
7	A	3028	2922	61.32
8	A	1561	1506	1.38
9	A	1545	1491	30.70
10	A	1514	1461	5.46
11	A	1489	1437	11.30
12	A	1454	1403	16.37
13	A	1422	1372	6.16
14	A	1406	1357	0.05
15	A	1325	1279	43.64
16	A	1296	1251	0.38
17	A	1150	1110	5.82
18	A	1115	1076	23.06
19	A	1112	1073	8.95
20	A	1083	1045	0.61
21	A	1065	1028	5.60
22	A	987	952	8.69
23	A	886	855	0.01
24	A	848	818	0.11
25	A	795	767	0.04
26	A	740	714	79.67
27	A	680	656	0.01
28	A	675	651	4.57
29	A	624	602	0.00
30	A	619	598	5.36
31	A	356	344	0.46
32	A	189	183	2.51
33	A	85	82	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	2.069	-0.000	0.026
H2	2.460	-0.885	-0.482
H3	2.460	0.886	-0.481
H4	2.434	-0.000	1.060
C5	-1.489	0.711	0.016
H6	-2.351	1.360	0.021
C7	-1.489	-0.711	0.016
H8	-2.351	-1.360	0.021
C9	-0.175	-1.117	-0.014
H10	0.266	-2.102	-0.022
C11	-0.175	1.117	-0.014
H12	0.265	2.102	-0.022
N13	0.623	0.000	-0.038

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0928	1.0928	1.0966	3.6279	4.6243	3.6279	4.6243	2.5066	2.7703	2.5067	2.7703	1.4470
H2	1.0928		1.7712	1.7776	4.2881	5.3329	3.9838	4.8604	2.6858	2.5511	3.3423	3.7355	2.0867
H3	1.0928	1.7712		1.7775	3.9837	4.8603	4.2881	5.3329	3.3424	3.7357	2.6856	2.5508	2.0867
H4	1.0966	1.7776	1.7775		4.1207	5.0814	4.1206	5.0812	3.0336	3.2076	3.0339	3.2081	2.1171
C5	3.6279	4.2881	3.9837	4.1207		1.0792	1.4216	2.2430	2.2518	3.3155	1.3760	2.2395	2.2291
H6	4.6243	5.3329	4.8603	5.0814	1.0792		2.2430	2.7196	3.2978	4.3399	2.1902	2.7202	3.2709
C7	3.6279	3.9838	4.2881	4.1206	1.4216	2.2430		1.0792	1.3760	2.2395	2.2518	3.3155	2.2291
H8	4.6243	4.8604	5.3329	5.0812	2.2430	2.7196	1.0792		2.1902	2.7202	3.2977	4.3399	3.2709
C9	2.5066	2.6858	3.3424	3.0336	2.2518	3.2978	1.3760	2.1902		1.0788	2.2350	3.2498	1.3733
H10	2.7703	2.5511	3.7357	3.2076	3.3155	4.3399	2.2395	2.7202	1.0788		3.2498	4.2048	2.1327
C11	2.5067	3.3423	2.6856	3.0339	1.3760	2.1902	2.2518	3.2977	2.2350	3.2498		1.0788	1.3733
H12	2.7703	3.7355	2.5508	3.2081	2.2395	2.7202	3.3155	4.3399	3.2498	4.2048	1.0788		2.1327
N13	1.4470	2.0867	2.0867	2.1171	2.2291	3.2709	2.2291	3.2709	1.3733	2.1327	1.3733	2.1327

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.502	C1	N13	C11	125.502
H2	C1	H3	108.238	H2	C1	H4	108.595
H2	C1	N13	109.687	H3	C1	H4	108.595
H3	C1	N13	109.685	H4	C1	N13	111.958
C5	C7	H8	126.925	C5	C7	C9	107.058
C5	C11	H12	130.916	C5	C11	N13	108.562
H6	C5	C7	126.925	H6	C5	C11	126.010
C7	C5	C11	107.058	C7	C9	H10	130.916
C7	C9	N13	108.562	H8	C7	C9	126.010
C9	N13	C11	108.759	H10	C9	N13	120.522
H12	C11	N13	120.522

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

using model chemistry: G4

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	-0.335
2	H	0.139
3	H	0.139
4	H	0.137
5	C	-0.162
6	H	0.091
7	C	-0.162
8	H	0.091
9	C	-0.096
10	H	0.109
11	C	-0.096
12	H	0.109
13	N	0.040

	x	y	z	Total
	2.032	0.000	0.001	2.032
CHELPG
AIM
ESP

<r²>	142.869
(<r²>)^1/2	11.953

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

using model chemistry: G4

States and conformations

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