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	hartrees
Energy at 0K	-247.885674
Energy at 298.15K	-247.894005
Nuclear repulsion energy	225.522872

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3421	3094	2.76
2	A	3413	3087	20.62
3	A	3398	3073	11.64
4	A	3386	3062	3.87
5	A	3285	2971	26.64
6	A	3258	2946	41.72
7	A	3193	2888	80.00
8	A	1705	1542	2.79
9	A	1681	1521	61.35
10	A	1651	1493	5.18
11	A	1629	1473	12.60
12	A	1595	1442	32.84
13	A	1536	1389	7.00
14	A	1509	1365	0.01
15	A	1426	1290	75.02
16	A	1418	1282	0.31
17	A	1253	1133	6.28
18	A	1201	1086	7.45
19	A	1199	1084	42.20
20	A	1153	1042	6.11
21	A	1126	1019	0.25
22	A	1058	957	14.76
23	A	980	886	0.04
24	A	958	866	0.44
25	A	950	859	1.92
26	A	815	737	122.79
27	A	794	718	0.07
28	A	718	650	6.18
29	A	676	611	0.00
30	A	660	597	19.49
31	A	384	347	0.57
32	A	191	173	4.47
33	A	87	79	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	2.059	0.000	0.028
H2	2.449	-0.876	-0.472
H3	2.449	0.876	-0.472
H4	2.410	-0.000	1.055
C5	-1.477	0.712	0.016
H6	-2.330	1.359	0.026
C7	-1.477	-0.712	0.016
H8	-2.330	-1.359	0.026
C9	-0.176	-1.106	-0.015
H10	0.251	-2.088	-0.025
C11	-0.176	1.106	-0.015
H12	0.251	2.088	-0.025
N13	0.619	0.000	-0.043

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0815	1.0815	1.0847	3.6068	4.5952	3.6068	4.5951	2.4945	2.7624	2.4946	2.7624	1.4423
H2	1.0815		1.7515	1.7610	4.2628	5.2996	3.9593	4.8297	2.6750	2.5497	3.3211	3.7167	2.0741
H3	1.0815	1.7515		1.7610	3.9593	4.8297	4.2628	5.2996	3.3210	3.7167	2.6749	2.5497	2.0741
H4	1.0847	1.7610	1.7610		4.0852	5.0372	4.0852	5.0371	3.0092	3.1912	3.0092	3.1912	2.1007
C5	3.6068	4.2628	3.9593	4.0852		1.0711	1.4244	2.2401	2.2354	3.2901	1.3589	2.2085	2.2138
H6	4.5952	5.2996	4.8297	5.0372	1.0711		2.2401	2.7175	3.2736	4.3062	2.1693	2.6828	3.2478
C7	3.6068	3.9593	4.2628	4.0852	1.4244	2.2401		1.0711	1.3589	2.2085	2.2354	3.2901	2.2138
H8	4.5951	4.8297	5.2996	5.0371	2.2401	2.7175	1.0711		2.1693	2.6828	3.2736	4.3062	3.2478
C9	2.4945	2.6750	3.3210	3.0092	2.2354	3.2736	1.3589	2.1693		1.0707	2.2118	3.2220	1.3623
H10	2.7624	2.5497	3.7167	3.1912	3.2901	4.3062	2.2085	2.6828	1.0707		3.2220	4.1752	2.1198
C11	2.4946	3.3211	2.6749	3.0092	1.3589	2.1693	2.2354	3.2736	2.2118	3.2220		1.0707	1.3623
H12	2.7624	3.7167	2.5497	3.1912	2.2085	2.6828	3.2901	4.3062	3.2220	4.1752	1.0707		2.1198
N13	1.4423	2.0741	2.0741	2.1007	2.2138	3.2478	2.2138	3.2478	1.3623	2.1198	1.3623	2.1198

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.582	C1	N13	C11	125.582
H2	C1	H3	108.143	H2	C1	H4	108.765
H2	C1	N13	109.704	H3	C1	H4	108.765
H3	C1	N13	109.703	H4	C1	N13	111.684
C5	C7	H8	127.131	C5	C7	C9	106.843
C5	C11	H12	130.370	C5	C11	N13	108.884
H6	C5	C7	127.130	H6	C5	C11	126.023
C7	C5	C11	106.843	C7	C9	H10	130.370
C7	C9	N13	108.885	H8	C7	C9	126.023
C9	N13	C11	108.541	H10	C9	N13	120.745
H12	C11	N13	120.745

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

using model chemistry: HF/6-311G*

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	-0.451	-0.101	-0.341
2	H	0.221	0.064	0.116
3	H	0.221	0.064	0.116
4	H	0.226	0.064	0.126
5	C	-0.316	-0.173	-0.211
6	H	0.210	0.133	0.182
7	C	-0.316	-0.173	-0.211
8	H	0.210	0.133	0.182
9	C	-0.035	-0.265	-0.402
10	H	0.227	0.176	0.225
11	C	-0.035	-0.265	-0.402
12	H	0.227	0.176	0.225
13	N	-0.388	0.167	0.394

	x	y	z	Total
	2.162	0.000	0.012	2.162
CHELPG
AIM
ESP	2.133	0.000	0.003	2.133

	x	y	z
x	10.265	0.000	0.015
y	0.000	8.730	0.000
z	0.015	0.000	4.877

<r²>	141.680
(<r²>)^1/2	11.903

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

using model chemistry: HF/6-311G*

States and conformations

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