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	hartrees
Energy at 0K	-249.171969
Energy at 298.15K	-249.179781
Nuclear repulsion energy	222.953879

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3207	3174	1.24
2	A	3197	3164	5.72
3	A	3186	3153	3.24
4	A	3177	3144	1.24
5	A	3073	3042	9.11
6	A	3039	3008	16.73
7	A	2965	2934	60.29
8	A	1516	1500	0.90
9	A	1504	1488	29.35
10	A	1466	1451	5.87
11	A	1439	1424	10.67
12	A	1402	1387	5.30
13	A	1393	1379	10.45
14	A	1376	1362	0.39
15	A	1297	1284	32.11
16	A	1244	1231	0.37
17	A	1108	1096	5.80
18	A	1082	1071	19.40
19	A	1075	1064	10.32
20	A	1066	1055	1.08
21	A	1033	1023	6.24
22	A	960	950	7.35
23	A	854	845	0.01
24	A	808	800	0.12
25	A	749	741	0.38
26	A	706	699	81.49
27	A	662	655	4.46
28	A	636	629	0.01
29	A	604	597	0.00
30	A	601	595	3.31
31	A	347	343	0.43
32	A	186	184	2.36
33	A	83	83	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	2.074	-0.000	0.025
H2	2.467	-0.892	-0.486
H3	2.467	0.892	-0.485
H4	2.442	-0.000	1.067
C5	-1.496	0.712	0.016
H6	-2.364	1.367	0.020
C7	-1.496	-0.712	0.016
H8	-2.364	-1.367	0.020
C9	-0.173	-1.123	-0.014
H10	0.274	-2.114	-0.021
C11	-0.173	1.123	-0.014
H12	0.274	2.114	-0.021
N13	0.626	0.000	-0.038

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.1005	1.1005	1.1045	3.6395	4.6431	3.6395	4.6431	2.5118	2.7761	2.5118	2.7761	1.4489
H2	1.1005		1.7838	1.7903	4.3043	5.3566	3.9982	4.8804	2.6918	2.5529	3.3542	3.7491	2.0940
H3	1.1005	1.7838		1.7903	3.9981	4.8802	4.3043	5.3567	3.3543	3.7493	2.6916	2.5525	2.0940
H4	1.1045	1.7903	1.7903		4.1367	5.1045	4.1366	5.1043	3.0434	3.2166	3.0437	3.2171	2.1252
C5	3.6395	4.3043	3.9981	4.1367		1.0872	1.4248	2.2531	2.2624	3.3345	1.3852	2.2575	2.2386
H6	4.6431	5.3566	4.8802	5.1045	1.0872		2.2531	2.7334	3.3165	4.3672	2.2047	2.7420	3.2879
C7	3.6395	3.9982	4.3043	4.1366	1.4248	2.2531		1.0872	1.3852	2.2575	2.2624	3.3345	2.2386
H8	4.6431	4.8804	5.3567	5.1043	2.2531	2.7334	1.0872		2.2047	2.7420	3.3165	4.3672	3.2879
C9	2.5118	2.6918	3.3543	3.0434	2.2624	3.3165	1.3852	2.2047		1.0869	2.2457	3.2671	1.3783
H10	2.7761	2.5529	3.7493	3.2166	3.3345	4.3672	2.2575	2.7420	1.0869		3.2671	4.2270	2.1427
C11	2.5118	3.3542	2.6916	3.0437	1.3852	2.2047	2.2624	3.3165	2.2457	3.2671		1.0869	1.3783
H12	2.7761	3.7491	2.5525	3.2171	2.2575	2.7420	3.3345	4.3672	3.2671	4.2270	1.0869		2.1427
N13	1.4489	2.0940	2.0940	2.1252	2.2386	3.2879	2.2386	3.2879	1.3783	2.1427	1.3783	2.1427

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.334	C1	N13	C11	125.334
H2	C1	H3	108.280	H2	C1	H4	108.571
H2	C1	N13	109.685	H3	C1	H4	108.571
H3	C1	N13	109.683	H4	C1	N13	111.967
C5	C7	H8	127.001	C5	C7	C9	107.238
C5	C11	H12	131.530	C5	C11	N13	108.208
H6	C5	C7	127.001	H6	C5	C11	125.753
C7	C5	C11	107.237	C7	C9	H10	131.530
C7	C9	N13	108.208	H8	C7	C9	125.753
C9	N13	C11	109.107	H10	C9	N13	120.263
H12	C11	N13	120.262

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.372
2	H	0.150
3	H	0.150
4	H	0.148
5	C	-0.169
6	H	0.095
7	C	-0.169
8	H	0.095
9	C	-0.098
10	H	0.112
11	C	-0.098
12	H	0.112
13	N	0.043

	x	y	z	Total
	2.052	0.000	-0.001	2.052
CHELPG
AIM
ESP

	x	y	z
x	11.113	-0.000	0.022
y	-0.000	9.472	0.000
z	0.022	0.000	4.775

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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