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	hartrees
Energy at 0K	-249.385934
Energy at 298.15K	-249.393898
Nuclear repulsion energy	223.945581

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3290	3147	1.79
2	A	3282	3140	9.45
3	A	3270	3129	6.50
4	A	3258	3117	0.89
5	A	3163	3026	11.66
6	A	3131	2996	21.48
7	A	3056	2924	63.15
8	A	1585	1517	1.17
9	A	1568	1500	38.83
10	A	1538	1472	6.45
11	A	1514	1449	11.99
12	A	1473	1409	11.91
13	A	1454	1391	8.73
14	A	1434	1372	0.24
15	A	1344	1286	41.59
16	A	1302	1246	0.25
17	A	1154	1104	6.17
18	A	1122	1074	24.74
19	A	1117	1069	9.97
20	A	1096	1049	0.49
21	A	1075	1029	6.52
22	A	993	950	7.72
23	A	884	845	0.00
24	A	865	827	0.09
25	A	806	771	0.12
26	A	730	698	94.95
27	A	682	652	5.12
28	A	671	642	0.04
29	A	626	599	0.00
30	A	620	593	6.77
31	A	359	344	0.56
32	A	190	182	3.66
33	A	86	82	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	2.067	-0.000	0.026
H2	2.458	-0.886	-0.482
H3	2.458	0.886	-0.481
H4	2.428	-0.000	1.063
C5	-1.489	0.710	0.016
H6	-2.353	1.361	0.022
C7	-1.489	-0.710	0.016
H8	-2.353	-1.361	0.022
C9	-0.173	-1.117	-0.014
H10	0.266	-2.105	-0.023
C11	-0.173	1.117	-0.014
H12	0.266	2.105	-0.023
N13	0.624	0.000	-0.040

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0935	1.0935	1.0971	3.6261	4.6249	3.6261	4.6249	2.5034	2.7713	2.5034	2.7713	1.4448
H2	1.0935		1.7719	1.7804	4.2863	5.3338	3.9820	4.8607	2.6825	2.5506	3.3395	3.7369	2.0844
H3	1.0935	1.7719		1.7804	3.9819	4.8605	4.2863	5.3339	3.3396	3.7371	2.6823	2.5502	2.0844
H4	1.0971	1.7804	1.7804		4.1156	5.0785	4.1155	5.0783	3.0280	3.2066	3.0282	3.2071	2.1139
C5	3.6261	4.2863	3.9819	4.1156		1.0821	1.4203	2.2446	2.2515	3.3175	1.3773	2.2418	2.2294
H6	4.6249	5.3338	4.8605	5.0785	1.0821		2.2446	2.7229	3.3006	4.3447	2.1938	2.7224	3.2739
C7	3.6261	3.9820	4.2863	4.1155	1.4203	2.2446		1.0821	1.3773	2.2418	2.2515	3.3175	2.2294
H8	4.6249	4.8607	5.3339	5.0783	2.2446	2.7229	1.0821		2.1938	2.7224	3.3006	4.3447	3.2739
C9	2.5034	2.6825	3.3396	3.0280	2.2515	3.3006	1.3773	2.1938		1.0816	2.2333	3.2517	1.3721
H10	2.7713	2.5506	3.7371	3.2066	3.3175	4.3447	2.2418	2.7224	1.0816		3.2517	4.2106	2.1356
C11	2.5034	3.3395	2.6823	3.0282	1.3773	2.1938	2.2515	3.3006	2.2333	3.2517		1.0816	1.3721
H12	2.7713	3.7369	2.5502	3.2071	2.2418	2.7224	3.3175	4.3447	3.2517	4.2106	1.0816		2.1356
N13	1.4448	2.0844	2.0844	2.1139	2.2294	3.2739	2.2294	3.2739	1.3721	2.1356	1.3721	2.1356

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.404	C1	N13	C11	125.405
H2	C1	H3	108.237	H2	C1	H4	108.731
H2	C1	N13	109.634	H3	C1	H4	108.730
H3	C1	N13	109.632	H4	C1	N13	111.800
C5	C7	H8	127.005	C5	C7	C9	107.166
C5	C11	H12	131.099	C5	C11	N13	108.361
H6	C5	C7	127.005	H6	C5	C11	125.822
C7	C5	C11	107.166	C7	C9	H10	131.099
C7	C9	N13	108.361	H8	C7	C9	125.822
C9	N13	C11	108.942	H10	C9	N13	120.540
H12	C11	N13	120.539

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

using model chemistry: B3PW91/6-31G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken	ESP
1	C	-0.375	-0.362
2	H	0.190	0.127
3	H	0.190	0.127
4	H	0.192	0.135
5	C	-0.227	-0.196
6	H	0.153	0.161
7	C	-0.227	-0.196
8	H	0.153	0.161
9	C	0.005	-0.323
10	H	0.165	0.190
11	C	0.005	-0.323
12	H	0.165	0.190
13	N	-0.389	0.310

	x	y	z	Total
	2.113	0.000	0.008	2.114
CHELPG
AIM
ESP	2.102	0.000	0.000	2.102

<r²>	142.607
(<r²>)^1/2	11.942

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

using model chemistry: B3PW91/6-31G*

States and conformations

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