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	hartrees
Energy at 0K	-249.345133
Energy at 298.15K	-249.353153
HF Energy	-249.009779
Nuclear repulsion energy	224.226461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3282	3149	1.07
2	A	3273	3140	4.68
3	A	3262	3130	3.02
4	A	3253	3121	1.77
5	A	3152	3024	10.72
6	A	3124	2997	17.72
7	A	3055	2931	57.12
8	A	1554	1491	1.27
9	A	1549	1486	32.25
10	A	1528	1466	6.35
11	A	1506	1444	11.03
12	A	1462	1402	14.73
13	A	1427	1369	5.51
14	A	1412	1355	0.03
15	A	1326	1273	40.59
16	A	1305	1252	0.12
17	A	1156	1109	5.50
18	A	1113	1068	23.39
19	A	1113	1067	8.49
20	A	1086	1042	1.08
21	A	1067	1024	8.43
22	A	988	948	8.12
23	A	889	853	0.02
24	A	869	834	0.10
25	A	821	788	0.57
26	A	733	704	111.01
27	A	689	661	0.02
28	A	674	647	5.39
29	A	627	602	0.00
30	A	622	597	8.60
31	A	356	341	0.54
32	A	191	183	3.06
33	A	82	79	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	2.067	-0.000	0.026
H2	2.454	-0.882	-0.478
H3	2.454	0.882	-0.477
H4	2.421	-0.000	1.058
C5	-1.487	0.709	0.016
H6	-2.346	1.356	0.023
C7	-1.487	-0.709	0.016
H8	-2.346	-1.356	0.023
C9	-0.173	-1.116	-0.014
H10	0.262	-2.099	-0.023
C11	-0.173	1.116	-0.014
H12	0.262	2.099	-0.023
N13	0.623	0.000	-0.040

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0871	1.0871	1.0902	3.6243	4.6167	3.6243	4.6167	2.5037	2.7692	2.5037	2.7692	1.4459
H2	1.0871		1.7640	1.7710	4.2788	5.3197	3.9757	4.8492	2.6784	2.5484	3.3335	3.7282	2.0792
H3	1.0871	1.7640		1.7710	3.9756	4.8490	4.2788	5.3197	3.3336	3.7284	2.6783	2.5480	2.0791
H4	1.0902	1.7710	1.7710		4.1060	5.0627	4.1058	5.0625	3.0206	3.1991	3.0208	3.1995	2.1065
C5	3.6243	4.2788	3.9756	4.1060		1.0752	1.4187	2.2371	2.2495	3.3092	1.3756	2.2346	2.2266
H6	4.6167	5.3197	4.8490	5.0627	1.0752		2.2371	2.7127	3.2917	4.3297	2.1859	2.7121	3.2644
C7	3.6243	3.9757	4.2788	4.1058	1.4187	2.2371		1.0752	1.3756	2.2346	2.2495	3.3092	2.2266
H8	4.6167	4.8492	5.3197	5.0625	2.2371	2.7127	1.0752		2.1859	2.7121	3.2917	4.3297	3.2644
C9	2.5037	2.6784	3.3336	3.0206	2.2495	3.2917	1.3756	2.1859		1.0752	2.2329	3.2453	1.3716
H10	2.7692	2.5484	3.7284	3.1991	3.3092	4.3297	2.2346	2.7121	1.0752		3.2453	4.1989	2.1303
C11	2.5037	3.3335	2.6783	3.0208	1.3756	2.1859	2.2495	3.2917	2.2329	3.2453		1.0752	1.3716
H12	2.7692	3.7282	2.5480	3.1995	2.2346	2.7121	3.3092	4.3297	3.2453	4.1989	1.0752		2.1303
N13	1.4459	2.0792	2.0791	2.1065	2.2266	3.2644	2.2266	3.2644	1.3716	2.1303	1.3716	2.1303

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.384	C1	N13	C11	125.385
H2	C1	H3	108.461	H2	C1	H4	108.860
H2	C1	N13	109.525	H3	C1	H4	108.860
H3	C1	N13	109.523	H4	C1	N13	111.554
C5	C7	H8	126.994	C5	C7	C9	107.215
C5	C11	H12	131.116	C5	C11	N13	108.294
H6	C5	C7	126.994	H6	C5	C11	125.786
C7	C5	C11	107.215	C7	C9	H10	131.116
C7	C9	N13	108.294	H8	C7	C9	125.785
C9	N13	C11	108.979	H10	C9	N13	120.590
H12	C11	N13	120.589

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

using model chemistry: B2PLYP/cc-pVTZ

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	-0.195
2	H	0.104
3	H	0.104
4	H	0.106
5	C	-0.187
6	H	0.133
7	C	-0.187
8	H	0.133
9	C	-0.165
10	H	0.128
11	C	-0.165
12	H	0.128
13	N	0.062

	x	y	z
x	11.450	-0.000	0.033
y	-0.000	9.878	0.000
z	0.033	0.000	5.844

<r²>	143.014
(<r²>)^1/2	11.959

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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