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	hartrees
Energy at 0K	-249.321530
Energy at 298.15K	-249.329614
Nuclear repulsion energy	222.897939

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3319	3179	1.20
2	A	3307	3167	7.89
3	A	3293	3153	6.77
4	A	3281	3142	3.48
5	A	3171	3037	12.35
6	A	3139	3007	24.04
7	A	3058	2929	59.38
8	A	1580	1514	1.98
9	A	1562	1496	32.04
10	A	1554	1488	8.17
11	A	1534	1469	16.28
12	A	1483	1420	9.54
13	A	1455	1393	5.08
14	A	1421	1361	0.13
15	A	1341	1285	46.26
16	A	1326	1270	0.01
17	A	1168	1119	5.37
18	A	1134	1086	20.98
19	A	1133	1085	13.21
20	A	1104	1058	4.95
21	A	1081	1035	4.99
22	A	1004	961	10.21
23	A	914	875	0.05
24	A	908	870	0.00
25	A	853	817	0.03
26	A	751	719	110.45
27	A	716	685	0.03
28	A	687	658	4.31
29	A	639	612	18.63
30	A	638	611	0.00
31	A	367	352	0.80
32	A	211	202	5.93
33	A	68	65	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-2.080	-0.000	0.019
H2	-2.464	0.886	-0.493
H3	-2.464	-0.885	-0.494
H4	-2.453	-0.000	1.050
C5	1.494	-0.713	0.011
H6	2.360	-1.358	0.016
C7	1.494	0.713	0.011
H8	2.360	1.358	0.016
C9	0.176	1.127	-0.010
H10	-0.255	2.116	-0.017
C11	0.176	-1.127	-0.010
H12	-0.255	-2.116	-0.017
N13	-0.627	0.000	-0.027

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0927	1.0927	1.0962	3.6448	4.6433	3.6448	4.6433	2.5213	2.7938	2.5212	2.7938	1.4530
H2	1.0927		1.7707	1.7795	4.2985	5.3446	3.9938	4.8738	2.6938	2.5721	3.3537	3.7562	2.0912
H3	1.0927	1.7707		1.7795	3.9939	4.8740	4.2985	5.3446	3.3536	3.7561	2.6940	2.5724	2.0913
H4	1.0962	1.7795	1.7795		4.1432	5.1067	4.1433	5.1069	3.0498	3.2316	3.0495	3.2311	2.1190
C5	3.6448	4.2985	3.9939	4.1432		1.0797	1.4267	2.2452	2.2639	3.3265	1.3823	2.2426	2.2390
H6	4.6433	5.3446	4.8740	5.1067	1.0797		2.2452	2.7162	3.3088	4.3486	2.1973	2.7235	3.2824
C7	3.6448	3.9938	4.2985	4.1433	1.4267	2.2452		1.0797	1.3823	2.2425	2.2639	3.3265	2.2390
H8	4.6433	4.8738	5.3446	5.1069	2.2452	2.7162	1.0797		2.1973	2.7235	3.3087	4.3485	3.2824
C9	2.5213	2.6938	3.3536	3.0498	2.2639	3.3088	1.3823	2.1973		1.0788	2.2531	3.2706	1.3836
H10	2.7938	2.5721	3.7561	3.2316	3.3265	4.3486	2.2425	2.7235	1.0788		3.2706	4.2311	2.1480
C11	2.5212	3.3537	2.6940	3.0495	1.3823	2.1973	2.2639	3.3087	2.2531	3.2706		1.0788	1.3836
H12	2.7938	3.7562	2.5724	3.2311	2.2426	2.7235	3.3265	4.3485	3.2706	4.2311	1.0788		2.1480
N13	1.4530	2.0912	2.0913	2.1190	2.2390	3.2824	2.2390	3.2824	1.3836	2.1480	1.3836	2.1480

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.435	C1	N13	C11	125.432
H2	C1	H3	108.236	H2	C1	H4	108.770
H2	C1	N13	109.648	H3	C1	H4	108.771
H3	C1	N13	109.653	H4	C1	N13	111.689
C5	C7	H8	126.667	C5	C7	C9	107.394
C5	C11	H12	130.943	C5	C11	N13	108.095
H6	C5	C7	126.668	H6	C5	C11	125.935
C7	C5	C11	107.394	C7	C9	H10	130.942
C7	C9	N13	108.095	H8	C7	C9	125.935
C9	N13	C11	109.022	H10	C9	N13	120.963
H12	C11	N13	120.962

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

using model chemistry: B3PW91/6-31G

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	-0.297
2	H	0.184
3	H	0.184
4	H	0.189
5	C	-0.227
6	H	0.154
7	C	-0.227
8	H	0.154
9	C	0.081
10	H	0.173
11	C	0.081
12	H	0.173
13	N	-0.620

	x	y	z	Total
	-2.207	0.000	0.010	2.207
CHELPG
AIM
ESP

<r²>	143.874
(<r²>)^1/2	11.995

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

using model chemistry: B3PW91/6-31G

States and conformations

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