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	hartrees
Energy at 0K	-249.480764
Energy at 298.15K	-249.488807
Nuclear repulsion energy	224.561467

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3287	3145	1.16
2	A	3278	3136	5.27
3	A	3266	3125	3.41
4	A	3256	3115	2.08
5	A	3159	3022	11.65
6	A	3128	2992	20.29
7	A	3053	2921	59.47
8	A	1576	1508	0.82
9	A	1563	1495	44.96
10	A	1522	1456	6.99
11	A	1493	1429	11.72
12	A	1459	1395	6.75
13	A	1445	1382	8.21
14	A	1428	1366	0.78
15	A	1345	1287	39.13
16	A	1295	1239	0.06
17	A	1146	1096	4.75
18	A	1117	1069	27.40
19	A	1110	1062	11.23
20	A	1094	1046	0.02
21	A	1070	1023	8.19
22	A	995	952	9.73
23	A	892	853	0.01
24	A	885	846	0.12
25	A	832	796	0.60
26	A	735	703	115.18
27	A	692	662	0.01
28	A	684	655	5.58
29	A	632	605	0.00
30	A	626	599	10.69
31	A	359	344	0.65
32	A	195	186	3.65
33	A	82	78	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	2.063	0.000	0.025
H2	2.451	-0.883	-0.483
H3	2.451	0.883	-0.483
H4	2.423	-0.000	1.057
C5	-1.485	0.709	0.015
H6	-2.345	1.358	0.021
C7	-1.485	-0.709	0.015
H8	-2.345	-1.358	0.021
C9	-0.172	-1.113	-0.013
H10	0.262	-2.100	-0.022
C11	-0.172	1.113	-0.013
H12	0.262	2.100	-0.022
N13	0.621	-0.000	-0.037

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0899	1.0899	1.0935	3.6176	4.6127	3.6176	4.6127	2.4975	2.7668	2.4975	2.7668	1.4427
H2	1.0899		1.7659	1.7755	4.2743	5.3180	3.9708	4.8462	2.6751	2.5468	3.3298	3.7286	2.0799
H3	1.0899	1.7659		1.7755	3.9708	4.8461	4.2743	5.3181	3.3299	3.7287	2.6750	2.5466	2.0799
H4	1.0935	1.7755	1.7755		4.1061	5.0653	4.1060	5.0652	3.0203	3.2006	3.0204	3.2009	2.1079
C5	3.6176	4.2743	3.9708	4.1061		1.0784	1.4170	2.2387	2.2454	3.3076	1.3735	2.2335	2.2226
H6	4.6127	5.3180	4.8461	5.0653	1.0784		2.2387	2.7162	3.2911	4.3312	2.1870	2.7112	3.2634
C7	3.6176	3.9708	4.2743	4.1060	1.4170	2.2387		1.0784	1.3735	2.2335	2.2454	3.3076	2.2226
H8	4.6127	4.8462	5.3181	5.0652	2.2387	2.7162	1.0784		2.1870	2.7113	3.2910	4.3312	3.2634
C9	2.4975	2.6751	3.3299	3.0203	2.2454	3.2911	1.3735	2.1870		1.0781	2.2267	3.2427	1.3676
H10	2.7668	2.5468	3.7287	3.2006	3.3076	4.3312	2.2335	2.7113	1.0781		3.2427	4.2001	2.1306
C11	2.4975	3.3298	2.6750	3.0204	1.3735	2.1870	2.2454	3.2910	2.2267	3.2427		1.0781	1.3676
H12	2.7668	3.7286	2.5466	3.2009	2.2335	2.7112	3.3076	4.3312	3.2427	4.2001	1.0781		2.1306
N13	1.4427	2.0799	2.0799	2.1079	2.2226	3.2634	2.2226	3.2634	1.3676	2.1306	1.3676	2.1306

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.394	C1	N13	C11	125.394
H2	C1	H3	108.210	H2	C1	H4	108.809
H2	C1	N13	109.626	H3	C1	H4	108.809
H3	C1	N13	109.626	H4	C1	N13	111.688
C5	C7	H8	127.040	C5	C7	C9	107.142
C5	C11	H12	130.909	C5	C11	N13	108.358
H6	C5	C7	127.040	H6	C5	C11	125.813
C7	C5	C11	107.142	C7	C9	H10	130.909
C7	C9	N13	108.358	H8	C7	C9	125.813
C9	N13	C11	108.997	H10	C9	N13	120.732
H12	C11	N13	120.732

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

using model chemistry: mPW1PW91/6-311G**

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	-0.175
2	H	0.131
3	H	0.131
4	H	0.141
5	C	-0.199
6	H	0.094
7	C	-0.199
8	H	0.094
9	C	0.063
10	H	0.109
11	C	0.063
12	H	0.109
13	N	-0.362

	x	y	z	Total
	2.203	0.000	0.006	2.203
CHELPG
AIM
ESP

	x	y	z
x	10.863	0.000	0.034
y	0.000	9.387	0.000
z	0.034	0.000	5.104

<r²>	142.278
(<r²>)^1/2	11.928

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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