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	hartrees
Energy at 0K	-42.333036
Energy at 298.15K	-42.340909
Nuclear repulsion energy	116.076922

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3253	3142	2.17
2	A	3241	3130	12.79
3	A	3228	3117	3.58
4	A	3215	3104	0.14
5	A	3138	3031	22.83
6	A	3109	3003	36.44
7	A	3039	2935	79.13
8	A	1550	1497	0.39
9	A	1538	1485	38.21
10	A	1510	1458	6.51
11	A	1488	1437	11.20
12	A	1450	1400	19.68
13	A	1431	1381	1.31
14	A	1396	1348	0.12
15	A	1308	1263	48.66
16	A	1271	1227	0.26
17	A	1133	1094	3.96
18	A	1103	1065	31.53
19	A	1096	1058	11.88
20	A	1071	1034	0.93
21	A	1051	1015	10.66
22	A	964	931	9.37
23	A	886	856	0.08
24	A	860	831	0.03
25	A	825	797	0.37
26	A	742	717	195.51
27	A	688	665	0.00
28	A	656	634	4.92
29	A	605	585	0.00
30	A	592	572	5.11
31	A	345	333	0.85
32	A	178	172	4.29
33	A	85	83	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.055	0.000	0.028
H2	2.450	-0.894	-0.482
H3	2.450	0.894	-0.481
H4	2.409	-0.000	1.075
C5	-1.554	0.721	0.017
H6	-2.421	1.381	0.027
C7	-1.554	-0.721	0.017
H8	-2.421	-1.381	0.027
C9	-0.211	-1.130	-0.016
H10	0.233	-2.127	-0.026
C11	-0.211	1.130	-0.016
H12	0.233	2.127	-0.027
N13	0.592	-0.000	-0.045

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.1017	1.1017	1.1053	3.6804	4.6840	3.6804	4.6840	2.5325	2.8013	2.5325	2.8013	1.4646
H2	1.1017		1.7875	1.7951	4.3458	5.3994	4.0382	4.9211	2.7111	2.5775	3.3751	3.7743	2.1069
H3	1.1017	1.7875		1.7951	4.0382	4.9210	4.3458	5.3994	3.3752	3.7744	2.7111	2.5773	2.1069
H4	1.1053	1.7951	1.7951		4.1647	5.1315	4.1647	5.1314	3.0547	3.2360	3.0547	3.2362	2.1342
C5	3.6804	4.3458	4.0382	4.1647		1.0892	1.4427	2.2739	2.2879	3.3621	1.4045	2.2732	2.2650
H6	4.6840	5.3994	4.9210	5.1315	1.0892		2.2739	2.7616	3.3456	4.3982	2.2246	2.7566	3.3152
C7	3.6804	4.0382	4.3458	4.1647	1.4427	2.2739		1.0892	1.4045	2.2732	2.2879	3.3621	2.2650
H8	4.6840	4.9211	5.3994	5.1314	2.2739	2.7616	1.0892		2.2246	2.7565	3.3455	4.3982	3.3151
C9	2.5325	2.7111	3.3752	3.0547	2.2879	3.3456	1.4045	2.2246		1.0903	2.2609	3.2871	1.3869
H10	2.8013	2.5775	3.7744	3.2360	3.3621	4.3982	2.2732	2.7565	1.0903		3.2871	4.2532	2.1569
C11	2.5325	3.3751	2.7111	3.0547	1.4045	2.2246	2.2879	3.3455	2.2609	3.2871		1.0903	1.3869
H12	2.8013	3.7743	2.5773	3.2362	2.2732	2.7566	3.3621	4.3982	3.2871	4.2532	1.0903		2.1569
N13	1.4646	2.1069	2.1069	2.1342	2.2650	3.3152	2.2650	3.3151	1.3869	2.1569	1.3869	2.1569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.256	C1	N13	C11	125.253
H2	C1	H3	108.438	H2	C1	H4	108.851
H2	C1	N13	109.558	H3	C1	H4	108.851
H3	C1	N13	109.559	H4	C1	N13	111.525
C5	C7	H8	127.259	C5	C7	C9	106.934
C5	C11	H12	130.925	C5	C11	N13	108.467
H6	C5	C7	127.260	H6	C5	C11	125.802
C7	C5	C11	106.934	C7	C9	H10	130.923
C7	C9	N13	108.468	H8	C7	C9	125.802
C9	N13	C11	109.192	H10	C9	N13	120.609
H12	C11	N13	120.607

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

using model chemistry: B3LYP/CEP-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	-0.496
2	H	0.199
3	H	0.199
4	H	0.183
5	C	-0.232
6	H	0.324
7	C	-0.232
8	H	0.324
9	C	-0.620
10	H	0.287
11	C	-0.620
12	H	0.287
13	N	0.398

	x	y	z	Total
	2.250	0.000	0.029	2.250
CHELPG
AIM
ESP

	x	y	z
x	10.830	0.003	0.034
y	0.003	9.244	0.000
z	0.034	0.000	4.940

<r²>	119.902
(<r²>)^1/2	10.950

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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