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	hartrees
Energy at 0K	-249.152724
Energy at 298.15K	-249.160519
Nuclear repulsion energy	222.548821

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3211	3158	1.34
2	A	3203	3150	8.57
3	A	3191	3139	5.71
4	A	3182	3129	1.70
5	A	3085	3034	11.17
6	A	3051	3001	20.38
7	A	2979	2930	64.43
8	A	1534	1508	0.82
9	A	1517	1492	30.43
10	A	1493	1469	6.33
11	A	1469	1445	12.23
12	A	1424	1401	9.20
13	A	1414	1390	9.15
14	A	1389	1366	0.30
15	A	1303	1281	35.01
16	A	1258	1237	0.26
17	A	1117	1099	6.79
18	A	1089	1071	21.68
19	A	1083	1065	10.50
20	A	1070	1053	1.03
21	A	1042	1025	6.35
22	A	963	947	7.23
23	A	856	842	0.01
24	A	818	805	0.11
25	A	755	742	0.11
26	A	697	685	88.62
27	A	664	653	5.08
28	A	624	614	0.02
29	A	606	596	0.00
30	A	599	590	3.79
31	A	350	345	0.53
32	A	184	181	3.22
33	A	90	88	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	2.078	-0.000	0.027
H2	2.472	-0.893	-0.484
H3	2.472	0.893	-0.483
H4	2.442	-0.000	1.071
C5	-1.498	0.713	0.017
H6	-2.368	1.369	0.021
C7	-1.498	-0.713	0.017
H8	-2.368	-1.369	0.021
C9	-0.174	-1.125	-0.014
H10	0.272	-2.119	-0.023
C11	-0.174	1.125	-0.014
H12	0.272	2.119	-0.023
N13	0.628	0.000	-0.041

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.1016	1.1016	1.1055	3.6466	4.6525	3.6466	4.6524	2.5173	2.7848	2.5173	2.7848	1.4516
H2	1.1016		1.7856	1.7934	4.3117	5.3666	4.0055	4.8901	2.6970	2.5608	3.3600	3.7580	2.0960
H3	1.1016	1.7856		1.7934	4.0054	4.8899	4.3117	5.3666	3.3601	3.7582	2.6968	2.5604	2.0960
H4	1.1055	1.7934	1.7934		4.1403	5.1101	4.1402	5.1099	3.0467	3.2241	3.0470	3.2246	2.1276
C5	3.6466	4.3117	4.0054	4.1403		1.0897	1.4265	2.2566	2.2657	3.3397	1.3873	2.2603	2.2433
H6	4.6525	5.3666	4.8899	5.1101	1.0897		2.2566	2.7375	3.3222	4.3744	2.2087	2.7450	3.2949
C7	3.6466	4.0055	4.3117	4.1402	1.4265	2.2566		1.0897	1.3873	2.2603	2.2657	3.3397	2.2433
H8	4.6524	4.8901	5.3666	5.1099	2.2566	2.7375	1.0897		2.2087	2.7450	3.3222	4.3744	3.2949
C9	2.5173	2.6970	3.3601	3.0467	2.2657	3.3222	1.3873	2.2087		1.0892	2.2496	3.2740	1.3815
H10	2.7848	2.5608	3.7582	3.2241	3.3397	4.3744	2.2603	2.7450	1.0892		3.2740	4.2376	2.1486
C11	2.5173	3.3600	2.6968	3.0470	1.3873	2.2087	2.2657	3.3222	2.2496	3.2740		1.0892	1.3815
H12	2.7848	3.7580	2.5604	3.2246	2.2603	2.7450	3.3397	4.3744	3.2740	4.2376	1.0892		2.1486
N13	1.4516	2.0960	2.0960	2.1276	2.2433	3.2949	2.2433	3.2949	1.3815	2.1486	1.3815	2.1486

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.359	C1	N13	C11	125.359
H2	C1	H3	108.287	H2	C1	H4	108.694
H2	C1	N13	109.594	H3	C1	H4	108.694
H3	C1	N13	109.592	H4	C1	N13	111.903
C5	C7	H8	126.983	C5	C7	C9	107.258
C5	C11	H12	131.390	C5	C11	N13	108.232
H6	C5	C7	126.983	H6	C5	C11	125.751
C7	C5	C11	107.258	C7	C9	H10	131.390
C7	C9	N13	108.232	H8	C7	C9	125.751
C9	N13	C11	109.017	H10	C9	N13	120.378
H12	C11	N13	120.378

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

using model chemistry: PBEPBEultrafine/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
1	C	-0.369
2	H	0.181
3	H	0.181
4	H	0.184
5	C	-0.198
6	H	0.127
7	C	-0.198
8	H	0.127
9	C	0.011
10	H	0.140
11	C	0.011
12	H	0.140
13	N	-0.338

	x	y	z	Total
	2.094	0.000	0.006	2.094
CHELPG
AIM
ESP

	x	y	z
x	10.747	-0.000	0.020
y	-0.000	9.220	0.000
z	0.020	0.000	4.196

<r²>	144.214
(<r²>)^1/2	12.009

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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