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	hartrees
Energy at 0K	-249.241614
Energy at 298.15K	-249.249462
Nuclear repulsion energy	223.222703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3193	3171	1.02
2	A	3185	3163	5.28
3	A	3174	3152	3.66
4	A	3164	3143	1.71
5	A	3061	3040	10.24
6	A	3028	3007	17.49
7	A	2960	2940	61.47
8	A	1509	1499	0.51
9	A	1497	1486	30.29
10	A	1463	1453	6.77
11	A	1438	1428	10.33
12	A	1399	1390	4.79
13	A	1390	1380	7.88
14	A	1366	1356	0.57
15	A	1291	1282	32.70
16	A	1249	1240	0.08
17	A	1103	1095	4.98
18	A	1076	1069	23.10
19	A	1070	1063	11.15
20	A	1061	1054	0.28
21	A	1029	1022	7.45
22	A	959	953	8.15
23	A	860	854	0.00
24	A	831	825	0.11
25	A	776	770	0.20
26	A	698	693	105.76
27	A	660	655	5.67
28	A	647	642	0.01
29	A	608	604	0.00
30	A	604	600	6.86
31	A	347	345	0.55
32	A	189	188	2.68
33	A	77	76	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	2.074	-0.000	0.024
H2	2.465	-0.889	-0.486
H3	2.465	0.890	-0.485
H4	2.438	-0.000	1.063
C5	-1.494	0.711	0.014
H6	-2.361	1.364	0.019
C7	-1.494	-0.711	0.014
H8	-2.361	-1.364	0.019
C9	-0.173	-1.121	-0.013
H10	0.267	-2.113	-0.021
C11	-0.173	1.121	-0.013
H12	0.267	2.113	-0.021
N13	0.625	0.000	-0.036

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0971	1.0971	1.1009	3.6379	4.6395	3.6379	4.6395	2.5114	2.7806	2.5114	2.7806	1.4497
H2	1.0971		1.7788	1.7861	4.2989	5.3493	3.9940	4.8749	2.6899	2.5581	3.3501	3.7496	2.0919
H3	1.0971	1.7788		1.7861	3.9939	4.8748	4.2989	5.3494	3.3502	3.7498	2.6897	2.5578	2.0918
H4	1.1009	1.7861	1.7861		4.1312	5.0970	4.1311	5.0968	3.0385	3.2177	3.0387	3.2182	2.1201
C5	3.6379	4.2989	3.9939	4.1312		1.0852	1.4217	2.2484	2.2587	3.3279	1.3833	2.2510	2.2359
H6	4.6395	5.3493	4.8748	5.0970	1.0852		2.2484	2.7275	3.3108	4.3581	2.2013	2.7325	3.2832
C7	3.6379	3.9940	4.2989	4.1311	1.4217	2.2484		1.0852	1.3833	2.2510	2.2587	3.3279	2.2359
H8	4.6395	4.8749	5.3494	5.0968	2.2484	2.7275	1.0852		2.2013	2.7325	3.3108	4.3581	3.2832
C9	2.5114	2.6899	3.3502	3.0385	2.2587	3.3108	1.3833	2.2013		1.0850	2.2423	3.2639	1.3766
H10	2.7806	2.5581	3.7498	3.2177	3.3279	4.3581	2.2510	2.7325	1.0850		3.2639	4.2258	2.1432
C11	2.5114	3.3501	2.6897	3.0387	1.3833	2.2013	2.2587	3.3108	2.2423	3.2639		1.0850	1.3766
H12	2.7806	3.7496	2.5578	3.2182	2.2510	2.7325	3.3279	4.3581	3.2639	4.2258	1.0850		2.1432
N13	1.4497	2.0919	2.0918	2.1201	2.2359	3.2832	2.2359	3.2832	1.3766	2.1432	1.3766	2.1432

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.365	C1	N13	C11	125.365
H2	C1	H3	108.325	H2	C1	H4	108.700
H2	C1	N13	109.665	H3	C1	H4	108.700
H3	C1	N13	109.663	H4	C1	N13	111.716
C5	C7	H8	126.987	C5	C7	C9	107.253
C5	C11	H12	131.176	C5	C11	N13	108.214
H6	C5	C7	126.987	H6	C5	C11	125.754
C7	C5	C11	107.253	C7	C9	H10	131.176
C7	C9	N13	108.214	H8	C7	C9	125.754
C9	N13	C11	109.063	H10	C9	N13	120.610
H12	C11	N13	120.609

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

using model chemistry: PBEPBE/cc-pVTZ

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	-0.206
2	H	0.100
3	H	0.100
4	H	0.105
5	C	-0.152
6	H	0.092
7	C	-0.152
8	H	0.092
9	C	-0.127
10	H	0.086
11	C	-0.127
12	H	0.086
13	N	0.102

	x	y	z	Total
	2.125	0.000	-0.003	2.125
CHELPG
AIM
ESP

	x	y	z
x	11.967	-0.000	0.049
y	-0.000	10.275	0.000
z	0.049	0.000	5.988

<r²>	144.050
(<r²>)^1/2	12.002

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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