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	hartrees
Energy at 0K	-246.461315
Energy at 298.15K	-246.469739
Nuclear repulsion energy	224.417920

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3462	3135	1.70
2	A	3449	3123	8.44
3	A	3434	3110	3.72
4	A	3423	3100	2.35
5	A	3287	2977	15.52
6	A	3264	2956	29.93
7	A	3205	2902	48.30
8	A	1693	1533	9.95
9	A	1680	1521	0.12
10	A	1670	1512	5.69
11	A	1659	1502	32.48
12	A	1592	1442	37.21
13	A	1520	1377	6.31
14	A	1470	1331	0.01
15	A	1436	1301	0.01
16	A	1406	1273	87.36
17	A	1262	1143	5.75
18	A	1215	1100	9.38
19	A	1209	1095	43.83
20	A	1143	1035	2.73
21	A	1117	1012	0.14
22	A	1071	970	0.00
23	A	1066	966	21.72
24	A	1035	937	0.23
25	A	995	901	0.02
26	A	869	787	0.07
27	A	866	784	112.12
28	A	712	645	10.37
29	A	697	631	0.01
30	A	697	631	33.63
31	A	383	347	1.09
32	A	223	202	7.52
33	A	54	49	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	2.078	-0.000	0.017
H2	2.453	-0.877	-0.492
H3	2.453	0.878	-0.491
H4	2.442	-0.000	1.037
C5	-1.482	0.715	0.010
H6	-2.338	1.350	0.016
C7	-1.482	-0.715	0.010
H8	-2.338	-1.350	0.016
C9	-0.182	-1.117	-0.009
H10	0.239	-2.096	-0.016
C11	-0.182	1.117	-0.009
H12	0.239	2.096	-0.016
N13	0.621	0.000	-0.024

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0812	1.0812	1.0833	3.6305	4.6172	3.6305	4.6172	2.5208	2.7879	2.5208	2.7879	1.4574
H2	1.0812		1.7549	1.7626	4.2737	5.3072	3.9693	4.8402	2.6892	2.5708	3.3392	3.7367	2.0842
H3	1.0812	1.7549		1.7626	3.9692	4.8400	4.2737	5.3072	3.3393	3.7369	2.6890	2.5705	2.0841
H4	1.0833	1.7626	1.7626		4.1188	5.0709	4.1187	5.0707	3.0377	3.2175	3.0380	3.2180	2.1078
C5	3.6305	4.2737	3.9692	4.1188		1.0661	1.4300	2.2358	2.2460	3.2957	1.3604	2.2065	2.2210
H6	4.6172	5.3072	4.8400	5.0709	1.0661		2.2358	2.7009	3.2763	4.3031	2.1683	2.6827	3.2524
C7	3.6305	3.9693	4.2737	4.1187	1.4300	2.2358		1.0661	1.3604	2.2065	2.2460	3.2957	2.2210
H8	4.6172	4.8402	5.3072	5.0707	2.2358	2.7009	1.0661		2.1683	2.6826	3.2763	4.3031	3.2524
C9	2.5208	2.6892	3.3393	3.0377	2.2460	3.2763	1.3604	2.1683		1.0657	2.2335	3.2399	1.3755
H10	2.7879	2.5708	3.7369	3.2175	3.2957	4.3031	2.2065	2.6826	1.0657		3.2399	4.1912	2.1301
C11	2.5208	3.3392	2.6890	3.0380	1.3604	2.1683	2.2460	3.2763	2.2335	3.2399		1.0657	1.3755
H12	2.7879	3.7367	2.5705	3.2180	2.2065	2.6827	3.2957	4.3031	3.2399	4.1912	1.0657		2.1301
N13	1.4574	2.0842	2.0841	2.1078	2.2210	3.2524	2.2210	3.2524	1.3755	2.1301	1.3755	2.1301

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.675	C1	N13	C11	125.675
H2	C1	H3	108.497	H2	C1	H4	109.042
H2	C1	N13	109.473	H3	C1	H4	109.042
H3	C1	N13	109.472	H4	C1	N13	111.266
C5	C7	H8	126.590	C5	C7	C9	107.178
C5	C11	H12	130.470	C5	C11	N13	108.542
H6	C5	C7	126.590	H6	C5	C11	126.231
C7	C5	C11	107.178	C7	C9	H10	130.470
C7	C9	N13	108.542	H8	C7	C9	126.231
C9	N13	C11	108.561	H10	C9	N13	120.988
H12	C11	N13	120.988

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

using model chemistry: HF/3-21G

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	CHELPG	ESP
1	C	-0.322	-0.164	-0.322
2	H	0.223	0.095	0.129
3	H	0.223	0.095	0.129
4	H	0.223	0.092	0.132
5	C	-0.332	-0.215	-0.242
6	H	0.225	0.157	0.193
7	C	-0.332	-0.215	-0.242
8	H	0.225	0.157	0.193
9	C	0.124	-0.220	-0.326
10	H	0.244	0.182	0.222
11	C	0.124	-0.220	-0.326
12	H	0.244	0.182	0.222
13	N	-0.869	0.074	0.236

	x	y	z	Total
	2.284	0.000	0.001	2.284
CHELPG	2.234	0.000	-0.016	2.234
AIM
ESP	2.255	0.000	-0.007	2.255

	x	y	z
x	9.401	-0.000	0.008
y	-0.000	7.914	0.000
z	0.008	0.000	3.191

<r²>	142.858
(<r²>)^1/2	11.952

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

using model chemistry: HF/3-21G

States and conformations

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