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	hartrees
Energy at 0K	-249.362092
Energy at 298.15K	-249.369963
HF Energy	-249.362092
Nuclear repulsion energy	224.202159

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3307	3132	2.38
2	A	3294	3120	5.78
3	A	3271	3097	0.82
4	A	3267	3093	0.03
5	A	3184	3015	8.97
6	A	3157	2990	17.02
7	A	3085	2921	48.65
8	A	1606	1521	1.41
9	A	1584	1500	51.46
10	A	1545	1463	6.68
11	A	1518	1438	10.82
12	A	1477	1399	7.27
13	A	1463	1386	13.80
14	A	1454	1377	0.02
15	A	1361	1288	44.60
16	A	1302	1233	0.38
17	A	1155	1094	5.28
18	A	1125	1065	25.32
19	A	1117	1058	9.66
20	A	1099	1040	0.04
21	A	1081	1023	5.16
22	A	1001	948	7.26
23	A	900	852	0.08
24	A	888	841	0.01
25	A	836	792	0.78
26	A	745	706	87.94
27	A	694	657	0.04
28	A	687	651	5.11
29	A	631	598	0.00
30	A	627	594	10.89
31	A	356	337	0.51
32	A	190	180	3.79
33	A	11	10	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-2.026	0.001	0.002
H2	-2.395	1.007	-0.198
H3	-2.405	-0.668	-0.774
H4	-2.411	-0.331	0.968
C5	1.461	-0.690	-0.000
H6	2.295	-1.317	0.002
C7	1.466	0.686	0.001
H8	2.300	1.310	0.004
C9	0.159	1.086	-0.001
H10	-0.198	2.065	-0.002
C11	0.155	-1.086	0.000
H12	-0.209	-2.063	-0.003
N13	-0.610	0.002	-0.002

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0898	1.0927	1.0915	3.5554	4.5178	3.5585	4.5202	2.4399	2.7570	2.4373	2.7501	1.4163
H2	1.0898		1.7714	1.7748	4.2178	5.2381	3.8792	4.7095	2.5632	2.4463	3.3051	3.7738	2.0581
H3	1.0927	1.7714		1.7743	3.9435	4.8079	4.1738	5.1637	3.2020	3.5969	2.7073	2.7135	2.0660
H4	1.0915	1.7748	1.7743		4.0080	4.9045	4.1230	5.0814	3.0908	3.4029	2.8447	2.9652	2.0728
C5	3.5554	4.2178	3.9435	4.0080		1.0434	1.3759	2.1688	2.2019	3.2159	1.3654	2.1630	2.1837
H6	4.5178	5.2381	4.8079	4.9045	1.0434		2.1683	2.6276	3.2150	4.2017	2.1525	2.6131	3.1903
C7	3.5585	3.8792	4.1738	4.1230	1.3759	2.1683		1.0422	1.3662	2.1608	2.2046	3.2196	2.1855
H8	4.5202	4.7095	5.1637	5.0814	2.1688	2.6276	1.0422		2.1527	2.6099	3.2167	4.2048	3.1909
C9	2.4399	2.5632	3.2020	3.0908	2.2019	3.2150	1.3662	2.1527		1.0422	2.1723	3.1708	1.3294
H10	2.7570	2.4463	3.5969	3.4029	3.2159	4.2017	2.1608	2.6099	1.0422		3.1710	4.1283	2.1039
C11	2.4373	3.3051	2.7073	2.8447	1.3654	2.1525	2.2046	3.2167	2.1723	3.1710		1.0427	1.3300
H12	2.7501	3.7738	2.7135	2.9652	2.1630	2.6131	3.2196	4.2048	3.1708	4.1283	1.0427		2.1035
N13	1.4163	2.0581	2.0660	2.0728	2.1837	3.1903	2.1855	3.1909	1.3294	2.1039	1.3300	2.1035

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.376	C1	N13	C11	125.079
H2	C1	H3	108.511	H2	C1	H4	108.903
H2	C1	N13	109.727	H3	C1	H4	108.640
H3	C1	N13	110.191	H4	C1	N13	110.820
C5	C7	H8	126.968	C5	C7	C9	106.836
C5	C11	H12	127.341	C5	C11	N13	108.212
H6	C5	C7	126.800	H6	C5	C11	126.132
C7	C5	C11	107.067	C7	C9	H10	127.069
C7	C9	N13	108.341	H8	C7	C9	126.197
C9	N13	C11	109.543	H10	C9	N13	124.590
H12	C11	N13	124.446

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

using model chemistry: M06-2X/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	-0.340
2	H	0.184
3	H	0.184
4	H	0.188
5	C	-0.224
6	H	0.155
7	C	-0.225
8	H	0.155
9	C	0.007
10	H	0.167
11	C	0.007
12	H	0.167
13	N	-0.426

	x	y	z	Total
	-2.150	0.002	0.010	2.150
CHELPG
AIM
ESP

	x	y	z
x	10.296	0.007	-0.005
y	0.007	8.853	-0.000
z	-0.005	-0.000	4.115

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: M06-2X/6-31G*

States and conformations

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