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	hartrees
Energy at 0K	-249.567376
Energy at 298.15K	-249.575380
Nuclear repulsion energy	224.186707

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3256	3148	0.49
2	A	3248	3141	3.34
3	A	3237	3130	3.13
4	A	3227	3120	2.20
5	A	3118	3015	10.81
6	A	3087	2986	18.13
7	A	3024	2924	62.36
8	A	1551	1500	0.19
9	A	1541	1490	34.49
10	A	1515	1465	7.78
11	A	1494	1444	11.33
12	A	1456	1408	13.97
13	A	1417	1371	5.03
14	A	1395	1349	0.08
15	A	1319	1276	41.99
16	A	1305	1262	0.07
17	A	1147	1109	3.59
18	A	1111	1075	26.89
19	A	1109	1073	9.88
20	A	1079	1043	0.91
21	A	1063	1028	7.50
22	A	988	956	9.51
23	A	890	860	0.08
24	A	889	859	0.05
25	A	838	810	0.84
26	A	732	708	122.69
27	A	694	671	0.07
28	A	673	651	5.38
29	A	628	608	0.00
30	A	619	599	9.77
31	A	358	347	0.66
32	A	191	184	3.05
33	A	75	72	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	2.070	-0.000	0.025
H2	2.459	-0.882	-0.480
H3	2.458	0.883	-0.480
H4	2.427	-0.000	1.057
C5	-1.488	0.709	0.014
H6	-2.348	1.357	0.022
C7	-1.488	-0.709	0.014
H8	-2.347	-1.357	0.022
C9	-0.174	-1.116	-0.013
H10	0.258	-2.101	-0.023
C11	-0.174	1.116	-0.013
H12	0.258	2.101	-0.023
N13	0.623	0.000	-0.037

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0885	1.0885	1.0921	3.6272	4.6209	3.6272	4.6209	2.5061	2.7750	2.5061	2.7750	1.4483
H2	1.0885		1.7649	1.7723	4.2837	5.3260	3.9807	4.8555	2.6840	2.5570	3.3378	3.7355	2.0845
H3	1.0885	1.7649		1.7723	3.9806	4.8553	4.2837	5.3260	3.3379	3.7357	2.6838	2.5566	2.0844
H4	1.0921	1.7723	1.7723		4.1129	5.0707	4.1127	5.0705	3.0258	3.2071	3.0260	3.2076	2.1103
C5	3.6272	4.2837	3.9806	4.1129		1.0767	1.4187	2.2385	2.2486	3.3089	1.3750	2.2330	2.2269
H6	4.6209	5.3260	4.8553	5.0707	1.0767		2.2385	2.7146	3.2924	4.3306	2.1870	2.7100	3.2661
C7	3.6272	3.9807	4.2837	4.1127	1.4187	2.2385		1.0768	1.3750	2.2330	2.2486	3.3089	2.2269
H8	4.6209	4.8555	5.3260	5.0705	2.2385	2.7146	1.0768		2.1870	2.7100	3.2924	4.3306	3.2661
C9	2.5061	2.6840	3.3379	3.0258	2.2486	3.2924	1.3750	2.1870		1.0765	2.2311	3.2460	1.3711
H10	2.7750	2.5570	3.7357	3.2071	3.3089	4.3306	2.2330	2.7100	1.0765		3.2460	4.2029	2.1329
C11	2.5061	3.3378	2.6838	3.0260	1.3750	2.1870	2.2486	3.2924	2.2311	3.2460		1.0765	1.3711
H12	2.7750	3.7355	2.5566	3.2076	2.2330	2.7100	3.3089	4.3306	3.2460	4.2029	1.0765		2.1329
N13	1.4483	2.0845	2.0844	2.1103	2.2269	3.2661	2.2269	3.2661	1.3711	2.1329	1.3711	2.1329

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.440	C1	N13	C11	125.440
H2	C1	H3	108.332	H2	C1	H4	108.737
H2	C1	N13	109.696	H3	C1	H4	108.736
H3	C1	N13	109.695	H4	C1	N13	111.577
C5	C7	H8	126.997	C5	C7	C9	107.183
C5	C11	H12	130.859	C5	C11	N13	108.366
H6	C5	C7	126.997	H6	C5	C11	125.816
C7	C5	C11	107.183	C7	C9	H10	130.859
C7	C9	N13	108.366	H8	C7	C9	125.816
C9	N13	C11	108.899	H10	C9	N13	120.773
H12	C11	N13	120.773

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	-0.096
2	H	0.143
3	H	0.143
4	H	0.147
5	C	-0.179
6	H	0.152
7	C	-0.179
8	H	0.152
9	C	0.055
10	H	0.157
11	C	0.055
12	H	0.157
13	N	-0.707

	x	y	z	Total
	2.154	0.000	0.003	2.154
CHELPG
AIM
ESP

	x	y	z
x	12.169	-0.000	0.041
y	-0.000	10.664	0.000
z	0.041	0.000	7.185

<r²>	143.357
(<r²>)^1/2	11.973

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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