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	hartrees
Energy at 0K	-249.396215
Energy at 298.15K	-249.404204
Nuclear repulsion energy	223.977424

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3288	3151	1.39
2	A	3280	3144	8.17
3	A	3267	3131	4.48
4	A	3256	3120	0.68
5	A	3159	3028	11.04
6	A	3127	2997	20.46
7	A	3049	2922	61.88
8	A	1582	1517	1.05
9	A	1564	1499	41.82
10	A	1524	1460	6.24
11	A	1497	1435	11.16
12	A	1460	1400	5.63
13	A	1450	1390	12.95
14	A	1430	1370	0.40
15	A	1341	1286	39.94
16	A	1297	1243	0.24
17	A	1144	1097	5.09
18	A	1118	1072	25.41
19	A	1112	1066	10.36
20	A	1094	1048	0.34
21	A	1070	1026	5.78
22	A	992	950	8.12
23	A	882	846	0.00
24	A	871	835	0.08
25	A	814	780	0.21
26	A	732	701	91.76
27	A	681	653	4.97
28	A	677	649	0.03
29	A	627	601	0.00
30	A	620	594	6.86
31	A	359	344	0.56
32	A	191	183	3.64
33	A	86	83	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-2.067	-0.000	0.026
H2	-2.458	0.885	-0.481
H3	-2.458	-0.884	-0.483
H4	-2.430	-0.001	1.060
C5	1.489	-0.710	0.015
H6	2.352	-1.361	0.021
C7	1.489	0.710	0.015
H8	2.352	1.361	0.021
C9	0.173	1.117	-0.014
H10	-0.264	2.105	-0.022
C11	0.173	-1.117	-0.014
H12	-0.264	-2.105	-0.022
N13	-0.624	0.000	-0.038

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0926	1.0926	1.0963	3.6259	4.6238	3.6259	4.6238	2.5034	2.7723	2.5034	2.7723	1.4449
H2	1.0926		1.7698	1.7785	4.2856	5.3322	3.9814	4.8591	2.6821	2.5518	3.3390	3.7373	2.0844
H3	1.0926	1.7698		1.7785	3.9817	4.8595	4.2855	5.3320	3.3387	3.7368	2.6826	2.5527	2.0845
H4	1.0963	1.7785	1.7785		4.1171	5.0789	4.1174	5.0794	3.0296	3.2093	3.0289	3.2080	2.1141
C5	3.6259	4.2856	3.9817	4.1171		1.0813	1.4201	2.2440	2.2513	3.3164	1.3773	2.2404	2.2290
H6	4.6238	5.3322	4.8595	5.0789	1.0813		2.2440	2.7225	3.2997	4.3429	2.1927	2.7199	3.2725
C7	3.6259	3.9814	4.2855	4.1174	1.4201	2.2440		1.0813	1.3773	2.2404	2.2513	3.3165	2.2290
H8	4.6238	4.8591	5.3320	5.0794	2.2440	2.7225	1.0813		2.1927	2.7199	3.2997	4.3429	3.2725
C9	2.5034	2.6821	3.3387	3.0296	2.2513	3.2997	1.3773	2.1927		1.0809	2.2334	3.2515	1.3720
H10	2.7723	2.5518	3.7368	3.2093	3.3164	4.3429	2.2404	2.7199	1.0809		3.2515	4.2105	2.1358
C11	2.5034	3.3390	2.6826	3.0289	1.3773	2.1927	2.2513	3.2997	2.2334	3.2515		1.0809	1.3720
H12	2.7723	3.7373	2.5527	3.2080	2.2404	2.7199	3.3165	4.3429	3.2515	4.2105	1.0809		2.1358
N13	1.4449	2.0844	2.0845	2.1141	2.2290	3.2725	2.2290	3.2725	1.3720	2.1358	1.3720	2.1358

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.403	C1	N13	C11	125.402
H2	C1	H3	108.170	H2	C1	H4	108.684
H2	C1	N13	109.677	H3	C1	H4	108.685
H3	C1	N13	109.681	H4	C1	N13	111.862
C5	C7	H8	127.031	C5	C7	C9	107.173
C5	C11	H12	131.029	C5	C11	N13	108.342
H6	C5	C7	127.031	H6	C5	C11	125.789
C7	C5	C11	107.174	C7	C9	H10	131.029
C7	C9	N13	108.342	H8	C7	C9	125.789
C9	N13	C11	108.966	H10	C9	N13	120.628
H12	C11	N13	120.628

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

using model chemistry: B3PW91/6-31G**

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	-0.239
2	H	0.150
3	H	0.150
4	H	0.154
5	C	-0.185
6	H	0.110
7	C	-0.185
8	H	0.110
9	C	0.056
10	H	0.124
11	C	0.056
12	H	0.124
13	N	-0.424

	x	y	z	Total
	-2.129	0.000	0.010	2.129
CHELPG
AIM
ESP

<r²>	142.587
(<r²>)^1/2	11.941

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

using model chemistry: B3PW91/6-31G**

States and conformations

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