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	hartrees
Energy at 0K	-249.450841
Energy at 298.15K	-249.458855
Nuclear repulsion energy	223.982974

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3296	3159	0.50
2	A	3288	3151	3.23
3	A	3275	3139	2.77
4	A	3265	3128	2.14
5	A	3170	3037	9.69
6	A	3138	3007	17.02
7	A	3057	2930	63.23
8	A	1569	1503	0.00
9	A	1562	1497	49.31
10	A	1503	1440	7.32
11	A	1471	1410	10.55
12	A	1450	1390	0.34
13	A	1436	1376	12.89
14	A	1424	1365	1.19
15	A	1345	1289	33.04
16	A	1287	1233	0.12
17	A	1136	1089	3.21
18	A	1112	1066	26.09
19	A	1103	1057	9.66
20	A	1091	1046	0.03
21	A	1065	1020	9.14
22	A	990	949	8.78
23	A	885	848	0.09
24	A	870	834	0.02
25	A	827	793	2.67
26	A	730	700	124.80
27	A	696	667	0.05
28	A	684	655	5.26
29	A	628	601	0.00
30	A	622	597	9.86
31	A	362	346	0.64
32	A	195	187	2.96
33	A	69	66	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-2.065	-0.000	0.025
H2	-2.454	0.888	-0.484
H3	-2.454	-0.888	-0.484
H4	-2.425	-0.000	1.063
C5	1.489	-0.710	0.015
H6	2.354	-1.365	0.022
C7	1.489	0.710	0.015
H8	2.354	1.365	0.022
C9	0.170	1.116	-0.013
H10	-0.266	2.108	-0.022
C11	0.170	-1.116	-0.013
H12	-0.266	-2.108	-0.022
N13	-0.623	0.000	-0.037

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0948	1.0948	1.0986	3.6244	4.6249	3.6244	4.6249	2.4986	2.7714	2.4986	2.7714	1.4436
H2	1.0948		1.7758	1.7838	4.2836	5.3333	3.9782	4.8576	2.6758	2.5470	3.3350	3.7380	2.0836
H3	1.0948	1.7758		1.7838	3.9783	4.8577	4.2835	5.3332	3.3349	3.7380	2.6759	2.5471	2.0836
H4	1.0986	1.7838	1.7838		4.1138	5.0778	4.1139	5.0779	3.0231	3.2064	3.0230	3.2062	2.1112
C5	3.6244	4.2836	3.9783	4.1138		1.0846	1.4205	2.2480	2.2524	3.3200	1.3798	2.2438	2.2287
H6	4.6249	5.3333	4.8577	5.0778	1.0846		2.2480	2.7295	3.3046	4.3501	2.1979	2.7236	3.2751
C7	3.6244	3.9782	4.2835	4.1139	1.4205	2.2480		1.0845	1.3798	2.2438	2.2524	3.3200	2.2287
H8	4.6249	4.8576	5.3332	5.0779	2.2480	2.7295	1.0845		2.1979	2.7236	3.3046	4.3501	3.2751
C9	2.4986	2.6758	3.3349	3.0231	2.2524	3.3046	1.3798	2.1979		1.0839	2.2311	3.2526	1.3690
H10	2.7714	2.5470	3.7380	3.2064	3.3200	4.3501	2.2438	2.7236	1.0839		3.2526	4.2153	2.1377
C11	2.4986	3.3350	2.6759	3.0230	1.3798	2.1979	2.2524	3.3046	2.2311	3.2526		1.0839	1.3690
H12	2.7714	3.7380	2.5471	3.2062	2.2438	2.7236	3.3200	4.3501	3.2526	4.2153	1.0839		2.1377
N13	1.4436	2.0836	2.0836	2.1112	2.2287	3.2751	2.2287	3.2751	1.3690	2.1377	1.3690	2.1377

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.320	C1	N13	C11	125.319
H2	C1	H3	108.393	H2	C1	H4	108.836
H2	C1	N13	109.571	H3	C1	H4	108.837
H3	C1	N13	109.571	H4	C1	N13	111.571
C5	C7	H8	127.118	C5	C7	C9	107.081
C5	C11	H12	130.834	C5	C11	N13	108.344
H6	C5	C7	127.119	H6	C5	C11	125.796
C7	C5	C11	107.080	C7	C9	H10	130.833
C7	C9	N13	108.343	H8	C7	C9	125.796
C9	N13	C11	109.149	H10	C9	N13	120.823
H12	C11	N13	120.822

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

using model chemistry: mPW1PW91/aug-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	0.807
2	H	-0.201
3	H	-0.201
4	H	-0.072
5	C	0.657
6	H	-0.438
7	C	0.657
8	H	-0.438
9	C	0.249
10	H	-0.573
11	C	0.249
12	H	-0.573
13	N	-0.121

	x	y	z	Total
	-2.175	0.000	0.003	2.175
CHELPG
AIM
ESP

	x	y	z
x	12.199	0.000	-0.047
y	0.000	10.723	0.000
z	-0.047	0.000	7.190

<r²>	143.207
(<r²>)^1/2	11.967

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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