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	hartrees
Energy at 0K	-249.477851
Energy at 298.15K	-249.485804
Nuclear repulsion energy	223.461159

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3277	3140	1.41
2	A	3270	3133	10.17
3	A	3257	3120	7.09
4	A	3247	3110	2.45
5	A	3146	3014	13.86
6	A	3114	2983	24.06
7	A	3046	2918	64.61
8	A	1579	1513	1.13
9	A	1559	1493	32.02
10	A	1540	1476	5.54
11	A	1518	1454	12.40
12	A	1475	1413	19.50
13	A	1442	1382	7.48
14	A	1419	1359	0.04
15	A	1332	1276	45.65
16	A	1307	1253	0.31
17	A	1157	1109	6.82
18	A	1120	1073	25.40
19	A	1118	1071	8.93
20	A	1088	1043	0.53
21	A	1073	1028	5.78
22	A	989	947	8.49
23	A	887	850	0.01
24	A	862	826	0.09
25	A	804	770	0.09
26	A	730	700	83.37
27	A	677	648	5.00
28	A	669	641	0.03
29	A	626	599	0.00
30	A	617	591	6.14
31	A	358	343	0.54
32	A	186	179	3.38
33	A	89	85	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	2.074	-0.000	0.027
H2	2.465	-0.886	-0.480
H3	2.465	0.887	-0.480
H4	2.435	-0.000	1.063
C5	-1.492	0.712	0.016
H6	-2.356	1.362	0.023
C7	-1.492	-0.712	0.016
H8	-2.356	-1.362	0.023
C9	-0.175	-1.120	-0.014
H10	0.263	-2.108	-0.024
C11	-0.175	1.120	-0.014
H12	0.263	2.108	-0.024
N13	0.626	0.000	-0.041

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0935	1.0935	1.0973	3.6363	4.6350	3.6363	4.6350	2.5129	2.7794	2.5129	2.7794	1.4501
H2	1.0935		1.7728	1.7802	4.2963	5.3436	3.9918	4.8708	2.6914	2.5593	3.3485	3.7446	2.0887
H3	1.0935	1.7728		1.7802	3.9917	4.8706	4.2963	5.3436	3.3486	3.7448	2.6912	2.5590	2.0886
H4	1.0973	1.7802	1.7802		4.1258	5.0886	4.1256	5.0884	3.0376	3.2154	3.0379	3.2159	2.1195
C5	3.6363	4.2963	3.9917	4.1258		1.0818	1.4235	2.2470	2.2557	3.3214	1.3786	2.2429	2.2346
H6	4.6350	5.3436	4.8706	5.0886	1.0818		2.2470	2.7247	3.3042	4.3480	2.1946	2.7237	3.2789
C7	3.6363	3.9918	4.2963	4.1256	1.4235	2.2470		1.0818	1.3786	2.2429	2.2557	3.3214	2.2346
H8	4.6350	4.8708	5.3436	5.0884	2.2470	2.7247	1.0818		2.1946	2.7237	3.3042	4.3480	3.2789
C9	2.5129	2.6914	3.3486	3.0376	2.2557	3.3042	1.3786	2.1946		1.0812	2.2392	3.2571	1.3768
H10	2.7794	2.5593	3.7448	3.2154	3.3214	4.3480	2.2429	2.7237	1.0812		3.2571	4.2157	2.1389
C11	2.5129	3.3485	2.6912	3.0379	1.3786	2.1946	2.2557	3.3042	2.2392	3.2571		1.0812	1.3768
H12	2.7794	3.7446	2.5590	3.2159	2.2429	2.7237	3.3214	4.3480	3.2571	4.2157	1.0812		2.1389
N13	1.4501	2.0887	2.0886	2.1195	2.2346	3.2789	2.2346	3.2789	1.3768	2.1389	1.3768	2.1389

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.463	C1	N13	C11	125.463
H2	C1	H3	108.303	H2	C1	H4	108.692
H2	C1	N13	109.604	H3	C1	H4	108.692
H3	C1	N13	109.602	H4	C1	N13	111.872
C5	C7	H8	126.969	C5	C7	C9	107.208
C5	C11	H12	131.136	C5	C11	N13	108.384
H6	C5	C7	126.969	H6	C5	C11	125.817
C7	C5	C11	107.207	C7	C9	H10	131.136
C7	C9	N13	108.384	H8	C7	C9	125.817
C9	N13	C11	108.814	H10	C9	N13	120.480
H12	C11	N13	120.480

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

using model chemistry: B3LYPultrafine/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	-0.316
2	H	0.168
3	H	0.168
4	H	0.170
5	C	-0.186
6	H	0.119
7	C	-0.186
8	H	0.119
9	C	0.019
10	H	0.133
11	C	0.019
12	H	0.133
13	N	-0.361

	x	y	z
x	10.444	-0.000	0.013
y	-0.000	8.971	0.000
z	0.013	0.000	4.112

<r²>	143.360
(<r²>)^1/2	11.973

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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