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	hartrees
Energy at 0K	-249.200512
Energy at 298.15K	-249.208515
Nuclear repulsion energy	224.303561

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3304	3142	1.07
2	A	3296	3135	7.32
3	A	3284	3123	4.97
4	A	3273	3113	1.99
5	A	3178	3022	11.19
6	A	3146	2992	20.13
7	A	3070	2920	60.30
8	A	1596	1517	1.08
9	A	1579	1501	43.54
10	A	1543	1467	6.70
11	A	1517	1442	12.18
12	A	1477	1405	8.45
13	A	1463	1392	10.47
14	A	1446	1376	0.33
15	A	1355	1288	40.04
16	A	1305	1241	0.24
17	A	1157	1101	6.33
18	A	1126	1071	24.89
19	A	1120	1065	9.96
20	A	1102	1048	0.19
21	A	1080	1027	6.86
22	A	999	950	8.02
23	A	887	844	0.00
24	A	871	829	0.09
25	A	813	773	0.17
26	A	735	699	94.82
27	A	687	654	5.09
28	A	678	645	0.03
29	A	630	599	0.00
30	A	624	594	7.23
31	A	361	344	0.55
32	A	191	182	3.69
33	A	92	87	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-2.024	0.001	0.002
H2	-2.394	1.007	-0.198
H3	-2.406	-0.668	-0.774
H4	-2.411	-0.331	0.969
C5	1.461	-0.689	-0.000
H6	2.295	-1.317	0.002
C7	1.465	0.686	0.001
H8	2.300	1.311	0.004
C9	0.159	1.085	-0.001
H10	-0.199	2.065	-0.002
C11	0.155	-1.086	0.000
H12	-0.209	-2.064	-0.003
N13	-0.610	0.002	-0.002

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0902	1.0933	1.0924	3.5532	4.5164	3.5561	4.5186	2.4375	2.7555	2.4353	2.7496	1.4142
H2	1.0902		1.7713	1.7749	4.2165	5.2376	3.8777	4.7085	2.5617	2.4449	3.3042	3.7740	2.0572
H3	1.0933	1.7713		1.7745	3.9433	4.8085	4.1733	5.1638	3.2012	3.5965	2.7072	2.7143	2.0657
H4	1.0924	1.7749	1.7745		4.0079	4.9052	4.1227	5.0817	3.0902	3.4026	2.8448	2.9661	2.0727
C5	3.5532	4.2165	3.9433	4.0079		1.0441	1.3752	2.1689	2.2012	3.2156	1.3654	2.1631	2.1834
H6	4.5164	5.2376	4.8085	4.9052	1.0441		2.1683	2.6279	3.2151	4.2022	2.1531	2.6134	3.1907
C7	3.5561	3.8777	4.1733	4.1227	1.3752	2.1683		1.0430	1.3661	2.1609	2.2041	3.2194	2.1853
H8	4.5186	4.7085	5.1638	5.0817	2.1689	2.6279	1.0430		2.1534	2.6102	3.2169	4.2053	3.1914
C9	2.4375	2.5617	3.2012	3.0902	2.2012	3.2151	1.3661	2.1534		1.0427	2.1716	3.1706	1.3290
H10	2.7555	2.4449	3.5965	3.4026	3.2156	4.2022	2.1609	2.6102	1.0427		3.1709	4.1288	2.1042
C11	2.4353	3.3042	2.7072	2.8448	1.3654	2.1531	2.2041	3.2169	2.1716	3.1709		1.0432	1.3297
H12	2.7496	3.7740	2.7143	2.9661	2.1631	2.6134	3.2194	4.2053	3.1706	4.1288	1.0432		2.1039
N13	1.4142	2.0572	2.0657	2.0727	2.1834	3.1907	2.1853	3.1914	1.3290	2.1042	1.3297	2.1039

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.360	C1	N13	C11	125.110
H2	C1	H3	108.430	H2	C1	H4	108.821
H2	C1	N13	109.781	H3	C1	H4	108.559
H3	C1	N13	110.276	H4	C1	N13	110.917
C5	C7	H8	126.968	C5	C7	C9	106.830
C5	C11	H12	127.310	C5	C11	N13	108.217
H6	C5	C7	126.798	H6	C5	C11	126.131
C7	C5	C11	107.070	C7	C9	H10	127.041
C7	C9	N13	108.353	H8	C7	C9	126.202
C9	N13	C11	109.529	H10	C9	N13	124.606
H12	C11	N13	124.473

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

using model chemistry: HSEh1PBE/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	-0.378
2	H	0.192
3	H	0.192
4	H	0.194
5	C	-0.231
6	H	0.156
7	C	-0.231
8	H	0.156
9	C	0.005
10	H	0.167
11	C	0.005
12	H	0.167
13	N	-0.395

	x	y	z	Total
	2.110	0.000	0.008	2.110
CHELPG
AIM
ESP

	x	y	z
x	10.340	-0.000	0.015
y	-0.000	8.909	0.000
z	0.015	0.000	4.136

<r²>	142.242
(<r²>)^1/2	11.927

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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