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	hartrees
Energy at 0K	-249.276447
Energy at 298.15K	-249.269756
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3278	3148	1.25
2	A	3271	3141	10.86
3	A	3258	3129	7.26
4	A	3247	3118	1.68
5	A	3146	3021	13.46
6	A	3115	2991	24.25
7	A	3047	2926	64.91
8	A	1579	1516	1.25
9	A	1559	1497	32.08
10	A	1540	1479	5.44
11	A	1518	1458	12.63
12	A	1475	1417	19.40
13	A	1442	1385	7.38
14	A	1419	1362	0.05
15	A	1332	1279	45.91
16	A	1307	1256	0.34
17	A	1158	1112	6.78
18	A	1120	1076	25.22
19	A	1118	1074	8.75
20	A	1088	1045	0.59
21	A	1073	1030	5.75
22	A	989	950	8.45
23	A	887	852	0.01
24	A	862	828	0.09
25	A	804	772	0.08
26	A	730	701	83.33
27	A	677	650	5.06
28	A	669	642	0.03
29	A	626	601	0.00
30	A	616	592	6.14
31	A	359	344	0.52
32	A	186	179	3.39
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	1.064
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	-0.015
H10	0.263	-2.108	-0.023
C11	-0.175	1.120	-0.015
H12	0.263	2.108	-0.023
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	3.9919	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	2.0887
H4	1.0973	1.7802	1.7802		4.1256	5.0884	4.1255	5.0882	3.0375	3.2153	3.0378	3.2158	2.1195
C5	3.6363	4.2963	3.9917	4.1256		1.0818	1.4235	2.2470	2.2557	3.3214	1.3786	2.2429	2.2346
H6	4.6350	5.3436	4.8706	5.0884	1.0818		2.2470	2.7247	3.3042	4.3480	2.1946	2.7237	3.2788
C7	3.6363	3.9919	4.2963	4.1255	1.4235	2.2470		1.0818	1.3786	2.2429	2.2557	3.3214	2.2346
H8	4.6350	4.8708	5.3436	5.0882	2.2470	2.7247	1.0818		2.1946	2.7237	3.3042	4.3480	3.2788
C9	2.5129	2.6914	3.3486	3.0375	2.2557	3.3042	1.3786	2.1946		1.0812	2.2392	3.2571	1.3768
H10	2.7794	2.5593	3.7448	3.2153	3.3214	4.3480	2.2429	2.7237	1.0812		3.2571	4.2157	2.1389
C11	2.5129	3.3485	2.6912	3.0378	1.3786	2.1946	2.2557	3.3042	2.2392	3.2571		1.0812	1.3768
H12	2.7794	3.7446	2.5590	3.2158	2.2429	2.7237	3.3214	4.3480	3.2571	4.2157	1.0812		2.1389
N13	1.4501	2.0887	2.0887	2.1195	2.2346	3.2788	2.2346	3.2788	1.3768	2.1389	1.3768	2.1389

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.461	C1	N13	C11	125.461
H2	C1	H3	108.307	H2	C1	H4	108.695
H2	C1	N13	109.600	H3	C1	H4	108.695
H3	C1	N13	109.599	H4	C1	N13	111.869
C5	C7	H8	126.969	C5	C7	C9	107.207
C5	C11	H12	131.135	C5	C11	N13	108.383
H6	C5	C7	126.969	H6	C5	C11	125.817
C7	C5	C11	107.207	C7	C9	H10	131.134
C7	C9	N13	108.383	H8	C7	C9	125.817
C9	N13	C11	108.817	H10	C9	N13	120.482
H12	C11	N13	120.482

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

using model chemistry: G3B3

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	CHELPG	ESP
1	C	-0.316	-0.099	-0.294
2	H	0.168	0.065	0.108
3	H	0.168	0.065	0.108
4	H	0.170	0.065	0.115
5	C	-0.186	-0.152	-0.181
6	H	0.119	0.113	0.148
7	C	-0.186	-0.152	-0.181
8	H	0.119	0.113	0.148
9	C	0.019	-0.215	-0.309
10	H	0.133	0.145	0.179
11	C	0.019	-0.216	-0.309
12	H	0.133	0.145	0.179
13	N	-0.361	0.124	0.287

	x	y	z	Total
	2.074	0.000	0.008	2.074
CHELPG	2.031	0.000	-0.007	2.031
AIM
ESP	2.062	0.000	0.001	2.062

<r²>	143.359
(<r²>)^1/2	11.973

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

using model chemistry: G3B3

States and conformations

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