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	hartrees
Energy at 0K	-249.162985
Energy at 298.15K	-249.170806
Nuclear repulsion energy	222.586991

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3214	3170	1.26
2	A	3205	3161	6.73
3	A	3193	3150	4.27
4	A	3184	3140	1.52
5	A	3084	3042	10.37
6	A	3050	3008	19.19
7	A	2975	2934	63.12
8	A	1530	1509	0.60
9	A	1513	1492	32.66
10	A	1479	1458	6.03
11	A	1452	1432	11.20
12	A	1415	1395	0.66
13	A	1407	1388	16.01
14	A	1384	1365	0.48
15	A	1301	1283	33.98
16	A	1253	1236	0.25
17	A	1108	1093	5.84
18	A	1085	1070	22.03
19	A	1078	1063	10.96
20	A	1068	1054	0.76
21	A	1037	1023	5.63
22	A	962	948	7.31
23	A	855	843	0.01
24	A	825	814	0.10
25	A	763	752	0.04
26	A	699	689	85.27
27	A	663	654	4.94
28	A	630	622	0.02
29	A	606	598	0.00
30	A	599	591	3.97
31	A	350	345	0.54
32	A	185	182	3.22
33	A	90	88	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	2.078	-0.000	0.027
H2	2.472	-0.891	-0.484
H3	2.472	0.892	-0.483
H4	2.443	-0.000	1.069
C5	-1.498	0.713	0.016
H6	-2.367	1.368	0.021
C7	-1.498	-0.713	0.016
H8	-2.367	-1.368	0.021
C9	-0.173	-1.125	-0.014
H10	0.270	-2.119	-0.023
C11	-0.173	1.125	-0.014
H12	0.270	2.119	-0.023
N13	0.628	0.000	-0.041

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.1005	1.1005	1.1045	3.6464	4.6512	3.6464	4.6512	2.5172	2.7856	2.5172	2.7856	1.4518
H2	1.1005		1.7831	1.7912	4.3111	5.3649	4.0054	4.8891	2.6972	2.5627	3.3594	3.7578	2.0959
H3	1.1005	1.7831		1.7912	4.0053	4.8890	4.3111	5.3649	3.3595	3.7580	2.6970	2.5624	2.0959
H4	1.1045	1.7912	1.7912		4.1409	5.1097	4.1408	5.1095	3.0470	3.2250	3.0472	3.2255	2.1276
C5	3.6464	4.3111	4.0053	4.1409		1.0887	1.4261	2.2556	2.2656	3.3384	1.3873	2.2589	2.2428
H6	4.6512	5.3649	4.8890	5.1097	1.0887		2.2556	2.7364	3.3211	4.3721	2.2076	2.7424	3.2934
C7	3.6464	4.0054	4.3111	4.1408	1.4261	2.2556		1.0887	1.3873	2.2589	2.2656	3.3384	2.2428
H8	4.6512	4.8891	5.3649	5.1095	2.2556	2.7364	1.0887		2.2076	2.7424	3.3211	4.3721	3.2934
C9	2.5172	2.6972	3.3595	3.0470	2.2656	3.3211	1.3873	2.2076		1.0882	2.2497	3.2736	1.3813
H10	2.7856	2.5627	3.7580	3.2250	3.3384	4.3721	2.2589	2.7424	1.0882		3.2736	4.2371	2.1486
C11	2.5172	3.3594	2.6970	3.0472	1.3873	2.2076	2.2656	3.3211	2.2497	3.2736		1.0882	1.3813
H12	2.7856	3.7578	2.5624	3.2255	2.2589	2.7424	3.3384	4.3721	3.2736	4.2371	1.0882		2.1486
N13	1.4518	2.0959	2.0959	2.1276	2.2428	3.2934	2.2428	3.2934	1.3813	2.1486	1.3813	2.1486

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.349	C1	N13	C11	125.350
H2	C1	H3	108.225	H2	C1	H4	108.651
H2	C1	N13	109.639	H3	C1	H4	108.651
H3	C1	N13	109.638	H4	C1	N13	111.955
C5	C7	H8	126.998	C5	C7	C9	107.268
C5	C11	H12	131.329	C5	C11	N13	108.209
H6	C5	C7	126.998	H6	C5	C11	125.725
C7	C5	C11	107.268	C7	C9	H10	131.329
C7	C9	N13	108.209	H8	C7	C9	125.725
C9	N13	C11	109.042	H10	C9	N13	120.461
H12	C11	N13	120.461

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

using model chemistry: PBEPBE/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	-0.235
2	H	0.141
3	H	0.141
4	H	0.147
5	C	-0.156
6	H	0.085
7	C	-0.156
8	H	0.085
9	C	0.061
10	H	0.100
11	C	0.061
12	H	0.100
13	N	-0.374

	x	y	z	Total
	2.110	0.000	0.009	2.110
CHELPG
AIM
ESP

	x	y	z
x	10.856	-0.000	0.020
y	-0.000	9.309	0.000
z	0.020	0.000	4.263

<r²>	144.187
(<r²>)^1/2	12.008

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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