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	hartrees
Energy at 0K	-42.353628
Energy at 298.15K	-42.361526
Nuclear repulsion energy	116.605541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3240	3141	2.78
2	A	3232	3133	16.39
3	A	3220	3122	9.86
4	A	3211	3113	2.52
5	A	3116	3020	21.47
6	A	3085	2991	33.93
7	A	3016	2923	81.54
8	A	1537	1490	2.10
9	A	1529	1482	30.31
10	A	1517	1470	4.31
11	A	1499	1453	13.96
12	A	1455	1411	26.57
13	A	1402	1359	4.68
14	A	1385	1342	0.01
15	A	1301	1262	50.61
16	A	1283	1243	0.31
17	A	1140	1105	6.61
18	A	1099	1065	9.12
19	A	1099	1065	28.83
20	A	1062	1029	0.85
21	A	1052	1020	9.52
22	A	970	940	9.61
23	A	875	848	0.04
24	A	867	840	0.28
25	A	797	773	0.17
26	A	726	704	136.08
27	A	676	655	0.00
28	A	659	639	5.42
29	A	618	599	0.01
30	A	600	582	5.70
31	A	348	338	0.62
32	A	179	173	3.43
33	A	86	83	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-2.050	-0.000	0.028
H2	-2.445	0.888	-0.478
H3	-2.445	-0.888	-0.478
H4	-2.404	-0.000	1.068
C5	1.543	-0.717	0.017
H6	2.408	-1.370	0.026
C7	1.543	0.717	0.017
H8	2.408	1.370	0.026
C9	0.216	1.127	-0.017
H10	-0.222	2.119	-0.025
C11	0.216	-1.127	-0.017
H12	-0.222	-2.119	-0.025
N13	-0.590	0.000	-0.046

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0955	1.0955	1.0989	3.6640	4.6646	3.6640	4.6646	2.5315	2.7997	2.5315	2.7997	1.4626
H2	1.0955		1.7761	1.7839	4.3268	5.3764	4.0216	4.9029	2.7107	2.5812	3.3693	3.7670	2.1014
H3	1.0955	1.7761		1.7839	4.0217	4.9029	4.3268	5.3764	3.3693	3.7671	2.7107	2.5811	2.1014
H4	1.0989	1.7839	1.7839		4.1467	5.1111	4.1467	5.1111	3.0515	3.2326	3.0514	3.2326	2.1291
C5	3.6640	4.3268	4.0217	4.1467		1.0845	1.4342	2.2598	2.2724	3.3407	1.3893	2.2542	2.2507
H6	4.6646	5.3764	4.9029	5.1111	1.0845		2.2599	2.7408	3.3238	4.3701	2.2064	2.7351	3.2973
C7	3.6640	4.0216	4.3268	4.1467	1.4342	2.2599		1.0845	1.3894	2.2542	2.2724	3.3407	2.2507
H8	4.6646	4.9029	5.3764	5.1111	2.2598	2.7408	1.0845		2.2064	2.7351	3.3238	4.3701	3.2972
C9	2.5315	2.7107	3.3693	3.0515	2.2724	3.3238	1.3894	2.2064		1.0842	2.2547	3.2760	1.3858
H10	2.7997	2.5812	3.7671	3.2326	3.3407	4.3701	2.2542	2.7351	1.0842		3.2760	4.2386	2.1511
C11	2.5315	3.3693	2.7107	3.0514	1.3893	2.2064	2.2724	3.3238	2.2547	3.2760		1.0842	1.3859
H12	2.7997	3.7670	2.5811	3.2326	2.2542	2.7351	3.3407	4.3701	3.2760	4.2386	1.0842		2.1511
N13	1.4626	2.1014	2.1014	2.1291	2.2507	3.2973	2.2507	3.2972	1.3858	2.1511	1.3859	2.1511

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.412	C1	N13	C11	125.410
H2	C1	H3	108.316	H2	C1	H4	108.764
H2	C1	N13	109.632	H3	C1	H4	108.764
H3	C1	N13	109.635	H4	C1	N13	111.660
C5	C7	H8	127.040	C5	C7	C9	107.174
C5	C11	H12	130.977	C5	C11	N13	108.390
H6	C5	C7	127.041	H6	C5	C11	125.779
C7	C5	C11	107.174	C7	C9	H10	130.976
C7	C9	N13	108.389	H8	C7	C9	125.778
C9	N13	C11	108.869	H10	C9	N13	120.634
H12	C11	N13	120.633

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	-0.486
2	H	0.185
3	H	0.185
4	H	0.188
5	C	-0.135
6	H	0.202
7	C	-0.135
8	H	0.202
9	C	-0.408
10	H	0.187
11	C	-0.408
12	H	0.187
13	N	0.237

	x	y	z	Total
	-2.174	0.000	0.008	2.174
CHELPG
AIM
ESP

	x	y	z
x	11.438	-0.007	-0.059
y	-0.007	9.951	0.004
z	-0.059	0.004	5.575

<r²>	119.499
(<r²>)^1/2	10.932

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-)