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	hartrees
Energy at 0K	-249.378408
Energy at 298.15K	-249.386378
Nuclear repulsion energy	224.162731

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3290	3162	1.15
2	A	3281	3153	4.92
3	A	3268	3141	2.96
4	A	3258	3131	1.77
5	A	3167	3044	8.78
6	A	3134	3013	16.66
7	A	3051	2933	60.47
8	A	1579	1518	0.32
9	A	1561	1500	50.54
10	A	1497	1439	5.86
11	A	1463	1406	3.07
12	A	1454	1398	8.43
13	A	1429	1374	18.68
14	A	1423	1367	1.88
15	A	1347	1295	32.85
16	A	1267	1218	0.17
17	A	1126	1082	5.07
18	A	1104	1061	20.21
19	A	1092	1049	9.49
20	A	1085	1043	3.67
21	A	1056	1015	9.05
22	A	978	940	8.37
23	A	876	842	0.08
24	A	873	839	0.00
25	A	820	789	0.84
26	A	729	701	88.38
27	A	685	659	0.01
28	A	679	652	4.94
29	A	625	600	0.00
30	A	618	594	6.48
31	A	351	337	0.48
32	A	194	187	2.93
33	A	73	70	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	2.063	-0.000	0.025
H2	2.456	-0.888	-0.485
H3	2.456	0.888	-0.484
H4	2.428	-0.000	1.063
C5	-1.487	0.709	0.015
H6	-2.353	1.364	0.021
C7	-1.487	-0.709	0.015
H8	-2.353	-1.364	0.021
C9	-0.172	-1.114	-0.013
H10	0.268	-2.106	-0.023
C11	-0.172	1.114	-0.013
H12	0.268	2.106	-0.023
N13	0.623	0.000	-0.038

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0967	1.0967	1.1006	3.6201	4.6216	3.6201	4.6216	2.4970	2.7678	2.4970	2.7678	1.4410
H2	1.0967		1.7765	1.7847	4.2832	5.3339	3.9785	4.8586	2.6788	2.5464	3.3366	3.7372	2.0849
H3	1.0967	1.7765		1.7847	3.9784	4.8584	4.2833	5.3339	3.3367	3.7374	2.6786	2.5460	2.0848
H4	1.1006	1.7847	1.7847		4.1146	5.0798	4.1145	5.0796	3.0261	3.2063	3.0264	3.2068	2.1140
C5	3.6201	4.2832	3.9784	4.1146		1.0857	1.4175	2.2461	2.2482	3.3177	1.3769	2.2439	2.2268
H6	4.6216	5.3339	4.8584	5.0798	1.0857		2.2461	2.7276	3.3014	4.3489	2.1959	2.7244	3.2743
C7	3.6201	3.9785	4.2833	4.1145	1.4175	2.2461		1.0857	1.3769	2.2439	2.2482	3.3177	2.2268
H8	4.6216	4.8586	5.3339	5.0796	2.2461	2.7276	1.0857		2.1959	2.7244	3.3014	4.3489	3.2743
C9	2.4970	2.6788	3.3367	3.0261	2.2482	3.3014	1.3769	2.1959		1.0854	2.2281	3.2503	1.3687
H10	2.7678	2.5464	3.7374	3.2063	3.3177	4.3489	2.2439	2.7244	1.0854		3.2503	4.2128	2.1362
C11	2.4970	3.3366	2.6786	3.0264	1.3769	2.1959	2.2482	3.3014	2.2281	3.2503		1.0854	1.3687
H12	2.7678	3.7372	2.5460	3.2068	2.2439	2.7244	3.3177	4.3489	3.2503	4.2128	1.0854		2.1362
N13	1.4410	2.0849	2.0848	2.1140	2.2268	3.2743	2.2268	3.2743	1.3687	2.1362	1.3687	2.1362

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.406	C1	N13	C11	125.406
H2	C1	H3	108.174	H2	C1	H4	108.621
H2	C1	N13	109.739	H3	C1	H4	108.621
H3	C1	N13	109.737	H4	C1	N13	111.865
C5	C7	H8	127.110	C5	C7	C9	107.118
C5	C11	H12	131.011	C5	C11	N13	108.399
H6	C5	C7	127.111	H6	C5	C11	125.767
C7	C5	C11	107.117	C7	C9	H10	131.011
C7	C9	N13	108.399	H8	C7	C9	125.767
C9	N13	C11	108.965	H10	C9	N13	120.590
H12	C11	N13	120.589

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

using model chemistry: B1B95/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	0.065
2	H	0.046
3	H	0.046
4	H	0.053
5	C	-0.044
6	H	-0.025
7	C	-0.044
8	H	-0.025
9	C	0.068
10	H	-0.002
11	C	0.068
12	H	-0.002
13	N	-0.202

	x	y	z	Total
	2.200	0.000	0.004	2.200
CHELPG
AIM
ESP

	x	y	z
x	10.904	-0.000	0.012
y	-0.000	9.375	0.000
z	0.012	0.000	4.581

<r²>	142.644
(<r²>)^1/2	11.943

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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