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	hartrees
Energy at 0K	-42.285559
Energy at 298.15K	-42.293580
Nuclear repulsion energy	115.866461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3249	3166	3.50
2	A	3236	3153	18.59
3	A	3221	3139	10.84
4	A	3209	3127	3.05
5	A	3107	3028	22.66
6	A	3077	2998	37.33
7	A	2992	2916	83.05
8	A	1535	1496	6.33
9	A	1528	1489	27.35
10	A	1522	1483	1.94
11	A	1511	1473	17.79
12	A	1459	1422	19.75
13	A	1407	1371	4.31
14	A	1380	1345	0.02
15	A	1301	1268	53.47
16	A	1297	1264	0.06
17	A	1149	1119	5.83
18	A	1112	1084	13.89
19	A	1110	1082	24.35
20	A	1070	1042	5.86
21	A	1055	1028	8.26
22	A	970	945	11.88
23	A	919	895	0.17
24	A	886	863	0.00
25	A	846	825	0.10
26	A	749	730	147.07
27	A	726	708	0.00
28	A	660	643	4.27
29	A	625	609	0.00
30	A	610	595	10.92
31	A	352	343	0.84
32	A	196	191	4.91
33	A	68	66	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-2.068	-0.000	0.021
H2	-2.455	0.889	-0.489
H3	-2.455	-0.888	-0.491
H4	-2.433	-0.001	1.057
C5	1.554	-0.722	0.013
H6	2.420	-1.371	0.020
C7	1.554	0.722	0.013
H8	2.420	1.371	0.020
C9	0.219	1.139	-0.012
H10	-0.213	2.131	-0.020
C11	0.219	-1.139	-0.012
H12	-0.213	-2.131	-0.020
N13	-0.596	0.000	-0.033

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0954	1.0954	1.0987	3.6932	4.6929	3.6932	4.6929	2.5548	2.8253	2.5548	2.8253	1.4725
H2	1.0954		1.7765	1.7841	4.3497	5.3976	4.0441	4.9257	2.7277	2.6060	3.3894	3.7900	2.1103
H3	1.0954	1.7765		1.7842	4.0442	4.9259	4.3496	5.3975	3.3892	3.7897	2.7280	2.6065	2.1103
H4	1.0987	1.7841	1.7842		4.1842	5.1486	4.1844	5.1490	3.0781	3.2604	3.0776	3.2596	2.1357
C5	3.6932	4.3497	4.0442	4.1842		1.0824	1.4435	2.2647	2.2901	3.3556	1.3991	2.2603	2.2688
H6	4.6929	5.3976	4.9259	5.1486	1.0824		2.2647	2.7415	3.3384	4.3813	2.2139	2.7411	3.3139
C7	3.6932	4.0441	4.3496	4.1844	1.4435	2.2647		1.0824	1.3991	2.2602	2.2901	3.3556	2.2688
H8	4.6929	4.9257	5.3975	5.1490	2.2647	2.7415	1.0824		2.2139	2.7410	3.3384	4.3813	3.3139
C9	2.5548	2.7277	3.3892	3.0781	2.2901	3.3384	1.3991	2.2139		1.0819	2.2774	3.2978	1.4006
H10	2.8253	2.6060	3.7897	3.2604	3.3556	4.3813	2.2602	2.7410	1.0819		3.2978	4.2613	2.1649
C11	2.5548	3.3894	2.7280	3.0776	1.3991	2.2139	2.2901	3.3384	2.2774	3.2978		1.0819	1.4006
H12	2.8253	3.7900	2.6065	3.2596	2.2603	2.7411	3.3556	4.3813	3.2978	4.2613	1.0819		2.1649
N13	1.4725	2.1103	2.1103	2.1357	2.2688	3.3139	2.2688	3.3139	1.4006	2.1649	1.4006	2.1649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.532	C1	N13	C11	125.531
H2	C1	H3	108.365	H2	C1	H4	108.806
H2	C1	N13	109.650	H3	C1	H4	108.807
H3	C1	N13	109.652	H4	C1	N13	111.497
C5	C7	H8	126.840	C5	C7	C9	107.339
C5	C11	H12	130.866	C5	C11	N13	108.269
H6	C5	C7	126.840	H6	C5	C11	125.817
C7	C5	C11	107.339	C7	C9	H10	130.866
C7	C9	N13	108.270	H8	C7	C9	125.818
C9	N13	C11	108.782	H10	C9	N13	120.865
H12	C11	N13	120.864

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

using model chemistry: B3LYP/CEP-121G

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	-0.422
2	H	0.169
3	H	0.169
4	H	0.179
5	C	-0.112
6	H	0.163
7	C	-0.112
8	H	0.163
9	C	-0.286
10	H	0.165
11	C	-0.286
12	H	0.165
13	N	0.043

	x	y	z	Total
	-2.282	0.000	0.015	2.283
CHELPG
AIM
ESP

	x	y	z
x	11.203	0.003	-0.064
y	0.003	9.823	-0.001
z	-0.064	-0.001	5.379

<r²>	120.952
(<r²>)^1/2	10.998

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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