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	hartrees
Energy at 0K	-249.353572
Energy at 298.15K	-249.361695
Nuclear repulsion energy	223.295301

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3338	3160	1.23
2	A	3327	3149	6.73
3	A	3312	3135	5.78
4	A	3300	3124	2.95
5	A	3191	3020	11.59
6	A	3160	2991	22.81
7	A	3077	2913	57.49
8	A	1593	1508	1.97
9	A	1574	1490	36.07
10	A	1563	1479	8.52
11	A	1543	1460	16.21
12	A	1493	1413	8.85
13	A	1467	1388	4.89
14	A	1435	1358	0.15
15	A	1354	1282	46.86
16	A	1335	1263	0.01
17	A	1176	1113	5.24
18	A	1141	1080	21.60
19	A	1140	1079	13.11
20	A	1112	1052	4.54
21	A	1089	1030	5.20
22	A	1011	957	10.34
23	A	926	876	0.05
24	A	914	866	0.00
25	A	865	819	0.03
26	A	759	719	112.05
27	A	726	688	0.03
28	A	693	656	4.23
29	A	644	610	20.29
30	A	643	609	0.00
31	A	369	350	0.81
32	A	213	202	6.10
33	A	68	64	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-2.076	-0.000	0.019
H2	-2.458	0.884	-0.493
H3	-2.459	-0.884	-0.494
H4	-2.448	-0.001	1.048
C5	1.492	-0.712	0.011
H6	2.356	-1.356	0.016
C7	1.492	0.712	0.011
H8	2.356	1.356	0.016
C9	0.175	1.124	-0.010
H10	-0.256	2.112	-0.017
C11	0.175	-1.124	-0.010
H12	-0.256	-2.112	-0.017
N13	-0.626	0.000	-0.026

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0910	1.0910	1.0943	3.6380	4.6350	3.6380	4.6350	2.5161	2.7883	2.5161	2.7882	1.4502
H2	1.0910		1.7680	1.7768	4.2905	5.3349	3.9860	4.8646	2.6880	2.5664	3.3471	3.7492	2.0873
H3	1.0910	1.7680		1.7768	3.9862	4.8648	4.2905	5.3349	3.3469	3.7489	2.6884	2.5669	2.0874
H4	1.0943	1.7768	1.7768		4.1357	5.0976	4.1359	5.0979	3.0438	3.2254	3.0434	3.2246	2.1148
C5	3.6380	4.2905	3.9862	4.1357		1.0779	1.4249	2.2421	2.2602	3.3212	1.3800	2.2388	2.2350
H6	4.6350	5.3349	4.8648	5.0976	1.0779		2.2421	2.7125	3.3035	4.3418	2.1939	2.7192	3.2768
C7	3.6380	3.9860	4.2905	4.1359	1.4249	2.2421		1.0779	1.3800	2.2388	2.2602	3.3212	2.2350
H8	4.6350	4.8646	5.3349	5.0979	2.2421	2.7125	1.0779		2.1939	2.7192	3.3035	4.3418	3.2768
C9	2.5161	2.6880	3.3469	3.0438	2.2602	3.3035	1.3800	2.1939		1.0772	2.2488	3.2647	1.3807
H10	2.7883	2.5664	3.7489	3.2254	3.3212	4.3418	2.2388	2.7192	1.0772		3.2647	4.2237	2.1441
C11	2.5161	3.3471	2.6884	3.0434	1.3800	2.1939	2.2602	3.3035	2.2488	3.2647		1.0772	1.3807
H12	2.7882	3.7492	2.5669	3.2246	2.2388	2.7192	3.3212	4.3418	3.2647	4.2237	1.0772		2.1441
N13	1.4502	2.0873	2.0874	2.1148	2.2350	3.2768	2.2350	3.2768	1.3807	2.1441	1.3807	2.1441

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.427	C1	N13	C11	125.424
H2	C1	H3	108.241	H2	C1	H4	108.788
H2	C1	N13	109.640	H3	C1	H4	108.790
H3	C1	N13	109.644	H4	C1	N13	111.666
C5	C7	H8	126.675	C5	C7	C9	107.368
C5	C11	H12	130.926	C5	C11	N13	108.110
H6	C5	C7	126.675	H6	C5	C11	125.954
C7	C5	C11	107.368	C7	C9	H10	130.925
C7	C9	N13	108.110	H8	C7	C9	125.954
C9	N13	C11	109.044	H10	C9	N13	120.965
H12	C11	N13	120.964

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

using model chemistry: mPW1PW91/6-31G

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	-0.301
2	H	0.187
3	H	0.187
4	H	0.193
5	C	-0.236
6	H	0.161
7	C	-0.236
8	H	0.161
9	C	0.083
10	H	0.179
11	C	0.083
12	H	0.179
13	N	-0.641

	x	y	z	Total
	-2.210	0.000	0.010	2.210
CHELPG
AIM
ESP

	x	y	z
x	10.090	0.000	-0.031
y	0.000	8.763	0.000
z	-0.031	0.000	3.869

<r²>	143.423
(<r²>)^1/2	11.976

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

using model chemistry: mPW1PW91/6-31G

States and conformations

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