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	hartrees
Energy at 0K	-249.390453
Energy at 298.15K	-249.398240
Nuclear repulsion energy	221.327101

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3189	3183	0.45
2	A	3182	3176	4.70
3	A	3169	3163	5.19
4	A	3158	3152	2.85
5	A	3054	3048	11.76
6	A	3021	3015	21.11
7	A	2951	2946	70.79
8	A	1489	1486	0.00
9	A	1479	1477	29.30
10	A	1449	1446	7.17
11	A	1427	1425	9.91
12	A	1389	1387	12.35
13	A	1370	1368	3.65
14	A	1342	1339	0.12
15	A	1268	1266	36.79
16	A	1248	1245	0.12
17	A	1100	1098	3.89
18	A	1070	1068	24.10
19	A	1066	1064	9.71
20	A	1045	1043	1.61
21	A	1023	1021	8.54
22	A	947	945	8.82
23	A	857	855	0.05
24	A	817	815	0.02
25	A	771	769	2.62
26	A	688	687	120.50
27	A	650	648	5.64
28	A	648	646	0.05
29	A	604	603	0.00
30	A	593	592	7.04
31	A	352	351	0.67
32	A	186	186	2.75
33	A	64	64	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	2.094	0.000	0.026
H2	2.485	-0.894	-0.489
H3	2.484	0.898	-0.483
H4	2.454	-0.003	1.073
C5	-1.507	0.717	0.016
H6	-2.379	1.374	0.023
C7	-1.507	-0.717	0.016
H8	-2.379	-1.375	0.023
C9	-0.174	-1.131	-0.014
H10	0.266	-2.130	-0.023
C11	-0.175	1.131	-0.014
H12	0.265	2.130	-0.023
N13	0.631	0.000	-0.039

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.1031	1.1031	1.1074	3.6717	4.6798	3.6717	4.6797	2.5353	2.8074	2.5354	2.8075	1.4647
H2	1.1031		1.7917	1.7984	4.3340	5.3913	4.0272	4.9143	2.7116	2.5823	3.3762	3.7795	2.1066
H3	1.1031	1.7917		1.7984	4.0262	4.9129	4.3342	5.3918	3.3771	3.7814	2.7099	2.5792	2.1065
H4	1.1074	1.7984	1.7984		4.1624	5.1343	4.1612	5.1324	3.0599	3.2422	3.0624	3.2468	2.1357
C5	3.6717	4.3340	4.0262	4.1624		1.0923	1.4343	2.2663	2.2787	3.3538	1.3955	2.2668	2.2556
H6	4.6798	5.3913	4.9129	5.1343	1.0923		2.2663	2.7489	3.3378	4.3905	2.2184	2.7509	3.3097
C7	3.6717	4.0272	4.3342	4.1612	1.4343	2.2663		1.0923	1.3955	2.2668	2.2787	3.3538	2.2555
H8	4.6797	4.9143	5.3918	5.1324	2.2663	2.7489	1.0923		2.2184	2.7509	3.3377	4.3905	3.3097
C9	2.5353	2.7116	3.3771	3.0599	2.2787	3.3378	1.3955	2.2184		1.0912	2.2624	3.2905	1.3888
H10	2.8074	2.5823	3.7814	3.2422	3.3538	4.3905	2.2668	2.7509	1.0912		3.2905	4.2595	2.1609
C11	2.5354	3.3762	2.7099	3.0624	1.3955	2.2184	2.2787	3.3377	2.2624	3.2905		1.0912	1.3889
H12	2.8075	3.7795	2.5792	3.2468	2.2668	2.7509	3.3538	4.3905	3.2905	4.2595	1.0912		2.1609
N13	1.4647	2.1066	2.1065	2.1357	2.2556	3.3097	2.2555	3.3097	1.3888	2.1609	1.3889	2.1609

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.346	C1	N13	C11	125.347
H2	C1	H3	108.612	H2	C1	H4	108.891
H2	C1	N13	109.444	H3	C1	H4	108.890
H3	C1	N13	109.437	H4	C1	N13	111.514
C5	C7	H8	126.996	C5	C7	C9	107.260
C5	C11	H12	131.047	C5	C11	N13	108.204
H6	C5	C7	126.997	H6	C5	C11	125.739
C7	C5	C11	107.258	C7	C9	H10	131.046
C7	C9	N13	108.204	H8	C7	C9	125.739
C9	N13	C11	109.072	H10	C9	N13	120.750
H12	C11	N13	120.748

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

using model chemistry: BLYP/aug-cc-pVDZ

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	1.333
2	H	-0.394
3	H	-0.396
4	H	-0.265
5	C	1.059
6	H	-0.699
7	C	1.059
8	H	-0.699
9	C	0.277
10	H	-0.847
11	C	0.278
12	H	-0.848
13	N	0.142

	x	y	z	Total
	2.150	0.000	0.003	2.150
CHELPG
AIM
ESP

	x	y	z
x	13.064	-0.001	0.059
y	-0.001	11.459	0.000
z	0.059	0.000	7.616

<r²>	146.752
(<r²>)^1/2	12.114

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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