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	hartrees
Energy at 0K	-249.296600
Energy at 298.15K	-249.304690
Nuclear repulsion energy	223.404237

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3327	3173	1.18
2	A	3316	3163	7.27
3	A	3301	3148	6.23
4	A	3289	3136	3.07
5	A	3181	3034	12.05
6	A	3150	3004	23.15
7	A	3068	2926	57.52
8	A	1588	1515	1.63
9	A	1565	1493	35.93
10	A	1555	1483	8.48
11	A	1533	1462	16.43
12	A	1484	1415	8.48
13	A	1464	1397	5.22
14	A	1429	1362	0.10
15	A	1348	1286	46.11
16	A	1324	1263	0.02
17	A	1168	1114	5.76
18	A	1132	1080	12.68
19	A	1132	1079	19.96
20	A	1109	1058	4.99
21	A	1082	1032	5.17
22	A	1002	956	9.56
23	A	919	876	0.05
24	A	903	861	0.00
25	A	859	819	0.02
26	A	755	720	105.54
27	A	723	689	0.03
28	A	686	655	4.13
29	A	640	611	18.50
30	A	638	608	0.00
31	A	361	345	0.68
32	A	213	203	5.91
33	A	68	64	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	2.075	-0.000	0.019
H2	2.458	-0.884	-0.494
H3	2.458	0.884	-0.493
H4	2.448	-0.000	1.048
C5	-1.491	0.711	0.011
H6	-2.356	1.355	0.015
C7	-1.491	-0.711	0.011
H8	-2.356	-1.355	0.015
C9	-0.175	-1.124	-0.010
H10	0.256	-2.111	-0.017
C11	-0.175	1.124	-0.010
H12	0.256	2.111	-0.017
N13	0.626	-0.000	-0.026

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0909	1.0909	1.0942	3.6365	4.6335	3.6365	4.6335	2.5157	2.7872	2.5157	2.7872	1.4501
H2	1.0909		1.7682	1.7765	4.2885	5.3329	3.9845	4.8629	2.6876	2.5653	3.3461	3.7476	2.0869
H3	1.0909	1.7682		1.7765	3.9844	4.8628	4.2885	5.3329	3.3462	3.7478	2.6874	2.5649	2.0869
H4	1.0942	1.7765	1.7765		4.1347	5.0968	4.1346	5.0966	3.0433	3.2240	3.0436	3.2245	2.1149
C5	3.6365	4.2885	3.9844	4.1347		1.0780	1.4227	2.2401	2.2581	3.3194	1.3790	2.2386	2.2335
H6	4.6335	5.3329	4.8628	5.0968	1.0780		2.2401	2.7104	3.3015	4.3400	2.1927	2.7188	3.2753
C7	3.6365	3.9845	4.2885	4.1346	1.4227	2.2401		1.0780	1.3790	2.2386	2.2581	3.3194	2.2335
H8	4.6335	4.8629	5.3329	5.0966	2.2401	2.7104	1.0780		2.1927	2.7188	3.3015	4.3400	3.2753
C9	2.5157	2.6876	3.3462	3.0433	2.2581	3.3015	1.3790	2.1927		1.0773	2.2476	3.2635	1.3802
H10	2.7872	2.5653	3.7478	3.2240	3.3194	4.3400	2.2386	2.7188	1.0773		3.2635	4.2221	2.1433
C11	2.5157	3.3461	2.6874	3.0436	1.3790	2.1927	2.2581	3.3015	2.2476	3.2635		1.0773	1.3802
H12	2.7872	3.7476	2.5649	3.2245	2.2386	2.7188	3.3194	4.3400	3.2635	4.2221	1.0773		2.1433
N13	1.4501	2.0869	2.0869	2.1149	2.2335	3.2753	2.2335	3.2753	1.3802	2.1433	1.3802	2.1433

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.437	C1	N13	C11	125.437
H2	C1	H3	108.274	H2	C1	H4	108.789
H2	C1	N13	109.616	H3	C1	H4	108.788
H3	C1	N13	109.614	H4	C1	N13	111.689
C5	C7	H8	126.676	C5	C7	C9	107.403
C5	C11	H12	130.996	C5	C11	N13	108.087
H6	C5	C7	126.676	H6	C5	C11	125.918
C7	C5	C11	107.403	C7	C9	H10	130.996
C7	C9	N13	108.087	H8	C7	C9	125.918
C9	N13	C11	109.019	H10	C9	N13	120.917
H12	C11	N13	120.917

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

using model chemistry: B1B95/6-31G

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	-0.272
2	H	0.177
3	H	0.177
4	H	0.183
5	C	-0.220
6	H	0.146
7	C	-0.220
8	H	0.146
9	C	0.095
10	H	0.165
11	C	0.095
12	H	0.165
13	N	-0.637

	x	y	z	Total
	2.203	0.000	0.010	2.203
CHELPG
AIM
ESP

	x	y	z
x	10.125	-0.000	0.032
y	-0.000	8.798	0.000
z	0.032	0.000	3.867

<r²>	143.338
(<r²>)^1/2	11.972

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

using model chemistry: B1B95/6-31G

States and conformations

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