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	hartrees
Energy at 0K	-249.204984
Energy at 298.15K	-249.212783
Nuclear repulsion energy	222.821948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3191	3158	1.85
2	A	3183	3150	11.45
3	A	3171	3138	8.04
4	A	3160	3127	2.43
5	A	3068	3036	14.62
6	A	3036	3005	24.59
7	A	2966	2935	69.36
8	A	1518	1502	1.09
9	A	1505	1489	30.95
10	A	1483	1468	6.98
11	A	1460	1445	13.16
12	A	1414	1400	8.52
13	A	1399	1384	5.15
14	A	1373	1359	0.54
15	A	1296	1282	35.41
16	A	1250	1237	0.08
17	A	1113	1101	6.16
18	A	1082	1070	24.79
19	A	1076	1064	11.56
20	A	1063	1052	0.59
21	A	1035	1024	8.76
22	A	961	951	8.63
23	A	861	852	0.01
24	A	806	798	0.17
25	A	746	738	0.09
26	A	684	677	116.79
27	A	662	655	7.24
28	A	622	616	0.00
29	A	606	600	0.00
30	A	601	594	6.34
31	A	351	347	0.60
32	A	185	183	3.37
33	A	85	84	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	2.077	-0.000	0.027
H2	2.472	-0.889	-0.483
H3	2.472	0.890	-0.483
H4	2.438	-0.000	1.069
C5	-1.496	0.712	0.016
H6	-2.365	1.367	0.021
C7	-1.496	-0.712	0.016
H8	-2.365	-1.367	0.021
C9	-0.174	-1.123	-0.014
H10	0.268	-2.117	-0.022
C11	-0.174	1.123	-0.014
H12	0.268	2.117	-0.022
N13	0.627	0.000	-0.041

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0989	1.0989	1.1027	3.6434	4.6479	3.6434	4.6479	2.5155	2.7852	2.5155	2.7852	1.4512
H2	1.0989		1.7793	1.7892	4.3081	5.3614	4.0032	4.8868	2.6966	2.5645	3.3567	3.7562	2.0949
H3	1.0989	1.7793		1.7892	4.0030	4.8867	4.3081	5.3615	3.3568	3.7564	2.6964	2.5642	2.0949
H4	1.1027	1.7892	1.7892		4.1344	5.1029	4.1343	5.1027	3.0421	3.2219	3.0424	3.2223	2.1239
C5	3.6434	4.3081	4.0030	4.1344		1.0883	1.4245	2.2537	2.2624	3.3344	1.3853	2.2554	2.2405
H6	4.6479	5.3614	4.8867	5.1029	1.0883		2.2537	2.7341	3.3175	4.3675	2.2057	2.7384	3.2908
C7	3.6434	4.0032	4.3081	4.1343	1.4245	2.2537		1.0883	1.3853	2.2554	2.2624	3.3344	2.2405
H8	4.6479	4.8868	5.3615	5.1027	2.2537	2.7341	1.0883		2.2057	2.7384	3.3175	4.3675	3.2908
C9	2.5155	2.6966	3.3568	3.0421	2.2624	3.3175	1.3853	2.2057		1.0877	2.2461	3.2700	1.3796
H10	2.7852	2.5645	3.7564	3.2219	3.3344	4.3675	2.2554	2.7384	1.0877		3.2700	4.2341	2.1474
C11	2.5155	3.3567	2.6964	3.0424	1.3853	2.2057	2.2624	3.3175	2.2461	3.2700		1.0877	1.3796
H12	2.7852	3.7562	2.5642	3.2223	2.2554	2.7384	3.3344	4.3675	3.2700	4.2341	1.0877		2.1474
N13	1.4512	2.0949	2.0949	2.1239	2.2405	3.2908	2.2405	3.2908	1.3796	2.1474	1.3796	2.1474

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.376	C1	N13	C11	125.377
H2	C1	H3	108.114	H2	C1	H4	108.722
H2	C1	N13	109.696	H3	C1	H4	108.722
H3	C1	N13	109.695	H4	C1	N13	111.809
C5	C7	H8	126.989	C5	C7	C9	107.249
C5	C11	H12	131.196	C5	C11	N13	108.258
H6	C5	C7	126.989	H6	C5	C11	125.754
C7	C5	C11	107.249	C7	C9	H10	131.196
C7	C9	N13	108.258	H8	C7	C9	125.754
C9	N13	C11	108.983	H10	C9	N13	120.546
H12	C11	N13	120.546

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

using model chemistry: PBEPBE/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	-0.525
2	H	0.229
3	H	0.229
4	H	0.235
5	C	-0.275
6	H	0.178
7	C	-0.275
8	H	0.178
9	C	-0.047
10	H	0.197
11	C	-0.047
12	H	0.197
13	N	-0.273

	x	y	z	Total
	2.149	0.000	0.003	2.149
CHELPG
AIM
ESP

	x	y	z
x	11.235	-0.000	0.038
y	-0.000	9.702	0.000
z	0.038	0.000	5.105

<r²>	144.356
(<r²>)^1/2	12.015

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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