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	hartrees
Energy at 0K	-248.018287
Energy at 298.15K	-248.026309
Nuclear repulsion energy	222.603253

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3310	3175	1.01
2	A	3297	3163	3.26
3	A	3284	3150	2.08
4	A	3274	3141	1.58
5	A	3153	3025	9.08
6	A	3126	2999	19.48
7	A	3056	2932	44.21
8	A	1572	1508	11.49
9	A	1552	1489	9.41
10	A	1546	1483	0.08
11	A	1533	1471	26.06
12	A	1464	1405	12.06
13	A	1416	1358	6.76
14	A	1385	1329	0.17
15	A	1319	1265	48.91
16	A	1316	1263	0.05
17	A	1157	1110	6.74
18	A	1123	1077	22.35
19	A	1121	1076	14.34
20	A	1084	1040	4.35
21	A	1065	1022	4.23
22	A	1002	961	12.75
23	A	918	881	0.15
24	A	911	874	0.01
25	A	860	825	0.02
26	A	748	718	118.30
27	A	716	687	0.05
28	A	673	646	5.42
29	A	641	615	0.01
30	A	638	612	20.08
31	A	356	341	0.99
32	A	202	193	5.85
33	A	58	56	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	2.087	-0.000	0.020
H2	2.466	-0.887	-0.495
H3	2.466	0.888	-0.493
H4	2.453	-0.001	1.054
C5	-1.495	0.715	0.012
H6	-2.361	1.357	0.017
C7	-1.495	-0.715	0.012
H8	-2.361	-1.357	0.017
C9	-0.178	-1.128	-0.010
H10	0.250	-2.118	-0.018
C11	-0.178	1.128	-0.010
H12	0.250	2.118	-0.018
N13	0.627	-0.000	-0.028

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0937	1.0937	1.0963	3.6532	4.6512	3.6532	4.6512	2.5307	2.8040	2.5307	2.8039	1.4616
H2	1.0937		1.7756	1.7843	4.3033	5.3486	3.9976	4.8776	2.6989	2.5794	3.3600	3.7643	2.0953
H3	1.0937	1.7756		1.7843	3.9973	4.8773	4.3033	5.3487	3.3602	3.7648	2.6984	2.5786	2.0952
H4	1.0963	1.7843	1.7843		4.1456	5.1086	4.1454	5.1082	3.0536	3.2379	3.0541	3.2389	2.1229
C5	3.6532	4.3033	3.9973	4.1456		1.0783	1.4297	2.2456	2.2659	3.3273	1.3811	2.2394	2.2393
H6	4.6512	5.3486	4.8773	5.1086	1.0783		2.2456	2.7138	3.3086	4.3468	2.1959	2.7204	3.2820
C7	3.6532	3.9976	4.3033	4.1454	1.4297	2.2456		1.0783	1.3811	2.2394	2.2659	3.3273	2.2393
H8	4.6512	4.8776	5.3487	5.1082	2.2456	2.7138	1.0783		2.1959	2.7204	3.3086	4.3468	3.2820
C9	2.5307	2.6989	3.3602	3.0536	2.2659	3.3086	1.3811	2.1959		1.0779	2.2569	3.2743	1.3858
H10	2.8040	2.5794	3.7648	3.2379	3.3273	4.3468	2.2394	2.7204	1.0779		3.2743	4.2356	2.1510
C11	2.5307	3.3600	2.6984	3.0541	1.3811	2.1959	2.2659	3.3086	2.2569	3.2743		1.0779	1.3858
H12	2.8039	3.7643	2.5786	3.2389	2.2394	2.7204	3.3273	4.3468	3.2743	4.2356	1.0779		2.1510
N13	1.4616	2.0953	2.0952	2.1229	2.2393	3.2820	2.2393	3.2820	1.3858	2.1510	1.3858	2.1510

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.420	C1	N13	C11	125.419
H2	C1	H3	108.526	H2	C1	H4	109.126
H2	C1	N13	109.316	H3	C1	H4	109.125
H3	C1	N13	109.312	H4	C1	N13	111.387
C5	C7	H8	126.543	C5	C7	C9	107.426
C5	C11	H12	130.810	C5	C11	N13	108.057
H6	C5	C7	126.543	H6	C5	C11	126.029
C7	C5	C11	107.425	C7	C9	H10	130.809
C7	C9	N13	108.057	H8	C7	C9	126.028
C9	N13	C11	109.034	H10	C9	N13	121.134
H12	C11	N13	121.133

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

using model chemistry: B3PW91/3-21G*

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
1	C	-0.427
2	H	0.236
3	H	0.236
4	H	0.238
5	C	-0.287
6	H	0.198
7	C	-0.287
8	H	0.198
9	C	0.061
10	H	0.222
11	C	0.061
12	H	0.222
13	N	-0.670

	x	y	z	Total
	2.318	0.000	0.004	2.318
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	144.228
(<r²>)^1/2	12.009

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

using model chemistry: B3PW91/3-21G*

States and conformations

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