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	hartrees
Energy at 0K	-249.298566
Energy at 298.15K	-249.306444
Nuclear repulsion energy	220.573668

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3223	3198	1.18
2	A	3212	3188	12.80
3	A	3197	3172	11.50
4	A	3184	3160	4.39
5	A	3071	3048	16.50
6	A	3037	3014	30.07
7	A	2967	2944	70.80
8	A	1522	1510	5.34
9	A	1509	1498	2.25
10	A	1504	1492	6.03
11	A	1493	1482	19.72
12	A	1434	1423	17.02
13	A	1390	1379	6.55
14	A	1346	1336	0.02
15	A	1290	1280	0.05
16	A	1272	1262	45.43
17	A	1134	1125	6.59
18	A	1100	1092	11.60
19	A	1098	1090	20.10
20	A	1062	1054	5.69
21	A	1040	1032	3.71
22	A	962	955	9.98
23	A	879	873	0.02
24	A	856	849	0.07
25	A	792	786	0.44
26	A	712	706	90.47
27	A	659	654	0.02
28	A	654	649	4.42
29	A	614	610	0.00
30	A	606	602	9.57
31	A	354	351	0.70
32	A	194	193	4.72
33	A	77	76	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	2.105	0.000	0.022
H2	2.493	-0.893	-0.492
H3	2.493	0.893	-0.492
H4	2.477	-0.000	1.062
C5	-1.510	0.719	0.014
H6	-2.383	1.367	0.018
C7	-1.510	-0.719	0.013
H8	-2.383	-1.367	0.018
C9	-0.180	-1.140	-0.012
H10	0.255	-2.135	-0.020
C11	-0.180	1.140	-0.012
H12	0.255	2.135	-0.020
N13	0.635	-0.000	-0.032

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.1006	1.1006	1.1046	3.6861	4.6916	3.6861	4.6916	2.5545	2.8254	2.5545	2.8254	1.4716
H2	1.1006		1.7852	1.7922	4.3449	5.3982	4.0385	4.9252	2.7274	2.6028	3.3926	3.7943	2.1122
H3	1.1006	1.7852		1.7922	4.0385	4.9253	4.3449	5.3982	3.3927	3.7944	2.7274	2.6028	2.1123
H4	1.1046	1.7922	1.7922		4.1853	5.1556	4.1853	5.1555	3.0851	3.2660	3.0852	3.2663	2.1433
C5	3.6861	4.3449	4.0385	4.1853		1.0870	1.4389	2.2620	2.2863	3.3561	1.3948	2.2627	2.2625
H6	4.6916	5.3982	4.9253	5.1556	1.0870		2.2621	2.7350	3.3376	4.3847	2.2142	2.7473	3.3131
C7	3.6861	4.0385	4.3449	4.1853	1.4389	2.2621		1.0870	1.3948	2.2627	2.2863	3.3561	2.2625
H8	4.6916	4.9252	5.3982	5.1555	2.2620	2.7350	1.0870		2.2142	2.7473	3.3376	4.3847	3.3131
C9	2.5545	2.7274	3.3927	3.0851	2.2863	3.3376	1.3948	2.2142		1.0858	2.2806	3.3040	1.4017
H10	2.8254	2.6028	3.7944	3.2660	3.3561	4.3847	2.2627	2.7473	1.0858		3.3040	4.2698	2.1684
C11	2.5545	3.3926	2.7274	3.0852	1.3948	2.2142	2.2863	3.3376	2.2806	3.3040		1.0858	1.4017
H12	2.8254	3.7943	2.6028	3.2663	2.2627	2.7473	3.3561	4.3847	3.3040	4.2698	1.0858		2.1684
N13	1.4716	2.1122	2.1123	2.1433	2.2625	3.3131	2.2625	3.3131	1.4017	2.1684	1.4017	2.1684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.485	C1	N13	C11	125.484
H2	C1	H3	108.388	H2	C1	H4	108.725
H2	C1	N13	109.559	H3	C1	H4	108.724
H3	C1	N13	109.564	H4	C1	N13	111.812
C5	C7	H8	126.596	C5	C7	C9	107.560
C5	C11	H12	131.206	C5	C11	N13	108.002
H6	C5	C7	126.596	H6	C5	C11	125.839
C7	C5	C11	107.560	C7	C9	H10	131.205
C7	C9	N13	108.003	H8	C7	C9	125.839
C9	N13	C11	108.874	H10	C9	N13	120.792
H12	C11	N13	120.792

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

using model chemistry: BLYP/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	-0.221
2	H	0.146
3	H	0.146
4	H	0.151
5	C	-0.146
6	H	0.088
7	C	-0.146
8	H	0.088
9	C	0.090
10	H	0.109
11	C	0.090
12	H	0.109
13	N	-0.503

<r²>	146.785
(<r²>)^1/2	12.115

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

using model chemistry: BLYP/6-31G

States and conformations

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