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	hartrees
Energy at 0K	-247.767143
Energy at 298.15K	-247.775522
Nuclear repulsion energy	223.669426

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3487	3138	3.06
2	A	3472	3125	18.52
3	A	3458	3112	8.84
4	A	3447	3102	2.97
5	A	3323	2991	27.77
6	A	3298	2968	44.07
7	A	3218	2895	85.56
8	A	1691	1522	1.84
9	A	1670	1503	61.56
10	A	1663	1496	8.30
11	A	1647	1482	14.73
12	A	1598	1438	27.98
13	A	1545	1391	4.36
14	A	1501	1351	0.17
15	A	1430	1287	0.05
16	A	1418	1276	92.17
17	A	1262	1136	3.11
18	A	1216	1095	14.36
19	A	1211	1090	43.97
20	A	1152	1036	7.14
21	A	1146	1032	3.70
22	A	1056	951	16.73
23	A	1042	938	0.00
24	A	1009	908	0.95
25	A	972	875	0.28
26	A	853	767	0.06
27	A	850	765	177.85
28	A	716	644	5.18
29	A	685	616	0.00
30	A	674	607	31.88
31	A	384	346	0.99
32	A	217	195	7.70
33	A	64	58	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-2.081	-0.000	0.019
H2	-2.463	0.876	-0.487
H3	-2.463	-0.876	-0.488
H4	-2.445	-0.000	1.039
C5	1.491	-0.717	0.010
H6	2.344	-1.357	0.017
C7	1.491	0.717	0.010
H8	2.344	1.357	0.017
C9	0.178	1.119	-0.010
H10	-0.238	2.102	-0.017
C11	0.178	-1.119	-0.010
H12	-0.238	-2.102	-0.017
N13	-0.626	-0.000	-0.026

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0811	1.0811	1.0836	3.6434	4.6293	3.6434	4.6293	2.5218	2.7958	2.5219	2.7959	1.4562
H2	1.0811		1.7518	1.7605	4.2912	5.3245	3.9880	4.8575	2.6948	2.5832	3.3443	3.7467	2.0866
H3	1.0811	1.7518		1.7605	3.9880	4.8576	4.2912	5.3244	3.3442	3.7465	2.6950	2.5835	2.0866
H4	1.0836	1.7605	1.7605		4.1304	5.0815	4.1305	5.0816	3.0387	3.2256	3.0385	3.2252	2.1080
C5	3.6434	4.2912	3.9880	4.1304		1.0672	1.4330	2.2423	2.2569	3.3064	1.3732	2.2155	2.2351
H6	4.6293	5.3245	4.8576	5.0815	1.0672		2.2423	2.7139	3.2902	4.3166	2.1794	2.6880	3.2660
C7	3.6434	3.9880	4.2912	4.1305	1.4330	2.2423		1.0672	1.3732	2.2155	2.2569	3.3064	2.2350
H8	4.6293	4.8575	5.3244	5.0816	2.2423	2.7139	1.0672		2.1794	2.6880	3.2902	4.3166	3.2660
C9	2.5218	2.6948	3.3442	3.0387	2.2569	3.2902	1.3732	2.1794		1.0670	2.2386	3.2478	1.3783
H10	2.7958	2.5832	3.7465	3.2256	3.3064	4.3166	2.2155	2.6880	1.0670		3.2478	4.2034	2.1372
C11	2.5219	3.3443	2.6950	3.0385	1.3732	2.1794	2.2569	3.2902	2.2386	3.2478		1.0670	1.3784
H12	2.7959	3.7467	2.5835	3.2252	2.2155	2.6880	3.3064	4.3166	3.2478	4.2034	1.0670		2.1372
N13	1.4562	2.0866	2.0866	2.1080	2.2351	3.2660	2.2350	3.2660	1.3783	2.1372	1.3784	2.1372

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.645	C1	N13	C11	125.646
H2	C1	H3	108.225	H2	C1	H4	108.838
H2	C1	N13	109.761	H3	C1	H4	108.838
H3	C1	N13	109.760	H4	C1	N13	111.354
C5	C7	H8	126.876	C5	C7	C9	107.059
C5	C11	H12	130.023	C5	C11	N13	108.642
H6	C5	C7	126.876	H6	C5	C11	126.065
C7	C5	C11	107.058	C7	C9	H10	130.023
C7	C9	N13	108.642	H8	C7	C9	126.065
C9	N13	C11	108.599	H10	C9	N13	121.335
H12	C11	N13	121.334

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

using model chemistry: HF/LANL2DZ

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	-0.414
2	H	0.197
3	H	0.197
4	H	0.204
5	C	-0.279
6	H	0.219
7	C	-0.279
8	H	0.219
9	C	-0.107
10	H	0.227
11	C	-0.107
12	H	0.227
13	N	-0.307

	x	y	z	Total
	-2.336	0.000	0.019	2.336
CHELPG
AIM
ESP

	x	y	z
x	9.850	0.000	-0.020
y	0.000	8.488	0.000
z	-0.020	0.000	4.239

<r²>	144.032
(<r²>)^1/2	12.001

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

using model chemistry: HF/LANL2DZ

States and conformations

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