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	hartrees
Energy at 0K	-249.405839
Energy at 298.15K	-249.413688
HF Energy	-249.405839
Nuclear repulsion energy	223.319373

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3212	3162	1.30
2	A	3203	3154	7.75
3	A	3192	3143	5.76
4	A	3182	3134	1.95
5	A	3076	3029	13.21
6	A	3042	2996	22.26
7	A	2974	2929	74.00
8	A	1512	1489	0.14
9	A	1499	1476	28.10
10	A	1480	1458	7.17
11	A	1461	1438	10.21
12	A	1417	1396	15.92
13	A	1387	1366	2.96
14	A	1356	1336	0.01
15	A	1290	1270	39.28
16	A	1266	1246	0.10
17	A	1119	1102	4.04
18	A	1085	1068	25.66
19	A	1081	1065	9.57
20	A	1067	1051	0.09
21	A	1038	1022	7.99
22	A	970	956	9.37
23	A	881	867	0.03
24	A	847	834	0.03
25	A	791	779	0.14
26	A	701	690	120.69
27	A	661	650	6.18
28	A	649	639	0.05
29	A	612	603	0.00
30	A	603	594	7.97
31	A	353	347	0.63
32	A	182	179	2.76
33	A	62	61	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	2.075	0.000	0.026
H2	2.463	-0.887	-0.479
H3	2.463	0.887	-0.479
H4	2.427	-0.000	1.065
C5	-1.493	0.712	0.016
H6	-2.357	1.361	0.023
C7	-1.493	-0.712	0.016
H8	-2.357	-1.361	0.023
C9	-0.173	-1.123	-0.014
H10	0.265	-2.110	-0.024
C11	-0.173	1.123	-0.014
H12	0.265	2.110	-0.024
N13	0.625	0.000	-0.040

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0926	1.0926	1.0966	3.6376	4.6354	3.6376	4.6354	2.5129	2.7796	2.5129	2.7796	1.4512
H2	1.0926		1.7742	1.7811	4.2955	5.3421	3.9908	4.8692	2.6877	2.5560	3.3476	3.7440	2.0880
H3	1.0926	1.7742		1.7811	3.9907	4.8691	4.2955	5.3422	3.3477	3.7442	2.6875	2.5557	2.0880
H4	1.0966	1.7811	1.7811		4.1200	5.0816	4.1199	5.0815	3.0309	3.2107	3.0311	3.2111	2.1141
C5	3.6376	4.2955	3.9907	4.1200		1.0808	1.4233	2.2456	2.2598	3.3245	1.3824	2.2466	2.2347
H6	4.6354	5.3421	4.8691	5.0816	1.0808		2.2456	2.7223	3.3072	4.3501	2.1966	2.7271	3.2780
C7	3.6376	3.9908	4.2955	4.1199	1.4233	2.2456		1.0808	1.3824	2.2466	2.2598	3.3245	2.2347
H8	4.6354	4.8692	5.3422	5.0815	2.2456	2.7223	1.0808		2.1966	2.7271	3.3072	4.3501	3.2780
C9	2.5129	2.6877	3.3477	3.0309	2.2598	3.3072	1.3824	2.1966		1.0801	2.2453	3.2619	1.3776
H10	2.7796	2.5560	3.7442	3.2107	3.3245	4.3501	2.2466	2.7271	1.0801		3.2619	4.2193	2.1401
C11	2.5129	3.3476	2.6875	3.0311	1.3824	2.1966	2.2598	3.3072	2.2453	3.2619		1.0801	1.3776
H12	2.7796	3.7440	2.5557	3.2111	2.2466	2.7271	3.3245	4.3501	3.2619	4.2193	1.0801		2.1401
N13	1.4512	2.0880	2.0880	2.1141	2.2347	3.2780	2.2347	3.2780	1.3776	2.1401	1.3776	2.1401

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.297	C1	N13	C11	125.297
H2	C1	H3	108.563	H2	C1	H4	108.892
H2	C1	N13	109.525	H3	C1	H4	108.892
H3	C1	N13	109.524	H4	C1	N13	111.393
C5	C7	H8	126.940	C5	C7	C9	107.297
C5	C11	H12	131.263	C5	C11	N13	108.124
H6	C5	C7	126.940	H6	C5	C11	125.758
C7	C5	C11	107.297	C7	C9	H10	131.263
C7	C9	N13	108.124	H8	C7	C9	125.758
C9	N13	C11	109.155	H10	C9	N13	120.612
H12	C11	N13	120.612

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

using model chemistry: B97D3/aug-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	-0.470
2	H	0.189
3	H	0.189
4	H	0.159
5	C	-0.465
6	H	0.227
7	C	-0.465
8	H	0.227
9	C	-0.480
10	H	0.473
11	C	-0.480
12	H	0.473
13	N	0.423

	x	y	z	Total
	2.123	0.000	0.003	2.123
CHELPG
AIM
ESP

	x	y	z
x	12.677	-0.000	0.055
y	-0.000	11.142	0.000
z	0.055	0.000	7.431

<r²>	144.088
(<r²>)^1/2	12.004

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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