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	hartrees
Energy at 0K	-249.497539
Energy at 298.15K	-249.505449
HF Energy	-249.497539
Nuclear repulsion energy	223.360106

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3281	3148	2.39
2	A	3273	3140	14.66
3	A	3260	3127	9.32
4	A	3249	3117	2.00
5	A	3152	3024	16.15
6	A	3121	2994	27.20
7	A	3050	2926	67.76
8	A	1576	1512	1.26
9	A	1558	1495	28.22
10	A	1551	1488	4.67
11	A	1530	1468	11.74
12	A	1477	1417	23.27
13	A	1445	1386	6.45
14	A	1420	1363	0.00
15	A	1326	1272	45.66
16	A	1306	1253	0.37
17	A	1156	1109	6.99
18	A	1120	1075	24.21
19	A	1120	1074	8.99
20	A	1092	1047	1.84
21	A	1073	1029	6.68
22	A	983	943	7.03
23	A	877	841	0.00
24	A	857	823	0.09
25	A	796	764	0.04
26	A	729	699	94.61
27	A	670	643	5.08
28	A	659	632	0.04
29	A	620	594	0.00
30	A	609	584	4.76
31	A	349	335	0.47
32	A	185	177	3.53
33	A	85	82	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	2.078	-0.000	0.027
H2	2.466	-0.887	-0.481
H3	2.466	0.887	-0.481
H4	2.435	-0.000	1.064
C5	-1.494	0.714	0.016
H6	-2.359	1.364	0.024
C7	-1.494	-0.714	0.016
H8	-2.359	-1.364	0.024
C9	-0.175	-1.119	-0.014
H10	0.262	-2.109	-0.025
C11	-0.175	1.119	-0.014
H12	0.262	2.109	-0.025
N13	0.628	0.000	-0.040

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0933	1.0933	1.0970	3.6425	4.6418	3.6425	4.6418	2.5162	2.7836	2.5162	2.7836	1.4518
H2	1.0933		1.7741	1.7816	4.3003	5.3482	3.9949	4.8749	2.6923	2.5613	3.3496	3.7473	2.0883
H3	1.0933	1.7741		1.7816	3.9947	4.8747	4.3003	5.3483	3.3497	3.7475	2.6921	2.5609	2.0882
H4	1.0970	1.7816	1.7816		4.1287	5.0921	4.1286	5.0919	3.0381	3.2180	3.0384	3.2185	2.1182
C5	3.6425	4.3003	3.9947	4.1287		1.0821	1.4283	2.2512	2.2588	3.3251	1.3799	2.2430	2.2392
H6	4.6418	5.3482	4.8747	5.0921	1.0821		2.2512	2.7283	3.3074	4.3516	2.1978	2.7253	3.2841
C7	3.6425	3.9949	4.3003	4.1286	1.4283	2.2512		1.0821	1.3799	2.2430	2.2588	3.3251	2.2392
H8	4.6418	4.8749	5.3483	5.0919	2.2512	2.7283	1.0821		2.1978	2.7253	3.3074	4.3516	3.2841
C9	2.5162	2.6923	3.3497	3.0381	2.2588	3.3074	1.3799	2.1978		1.0820	2.2390	3.2582	1.3779
H10	2.7836	2.5613	3.7475	3.2180	3.3251	4.3516	2.2430	2.7253	1.0820		3.2582	4.2184	2.1407
C11	2.5162	3.3496	2.6921	3.0384	1.3799	2.1978	2.2588	3.3074	2.2390	3.2582		1.0820	1.3779
H12	2.7836	3.7473	2.5609	3.2185	2.2430	2.7253	3.3251	4.3516	3.2582	4.2184	1.0820		2.1407
N13	1.4518	2.0883	2.0882	2.1182	2.2392	3.2841	2.2392	3.2841	1.3779	2.1407	1.3779	2.1407

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.534	C1	N13	C11	125.534
H2	C1	H3	108.457	H2	C1	H4	108.862
H2	C1	N13	109.467	H3	C1	H4	108.862
H3	C1	N13	109.465	H4	C1	N13	111.666
C5	C7	H8	126.919	C5	C7	C9	107.083
C5	C11	H12	130.926	C5	C11	N13	108.577
H6	C5	C7	126.919	H6	C5	C11	125.993
C7	C5	C11	107.082	C7	C9	H10	130.926
C7	C9	N13	108.577	H8	C7	C9	125.993
C9	N13	C11	108.679	H10	C9	N13	120.496
H12	C11	N13	120.496

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

using model chemistry: TPSSh/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	-0.342
2	H	0.181
3	H	0.181
4	H	0.183
5	C	-0.220
6	H	0.148
7	C	-0.220
8	H	0.148
9	C	0.009
10	H	0.159
11	C	0.009
12	H	0.159
13	N	-0.393

	x	y	z	Total
	2.108	0.000	0.011	2.108
CHELPG
AIM
ESP

	x	y	z
x	10.504	-0.000	0.014
y	-0.000	9.044	0.000
z	0.014	0.000	4.152

<r²>	143.322
(<r²>)^1/2	11.972

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

using model chemistry: TPSSh/6-31G*

States and conformations

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