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	hartrees
Energy at 0K	-249.500089
Energy at 298.15K	-249.508065
Nuclear repulsion energy	223.266133

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3275	3158	0.63
2	A	3268	3151	5.08
3	A	3255	3139	4.51
4	A	3245	3129	2.36
5	A	3139	3027	12.33
6	A	3108	2997	20.94
7	A	3038	2929	68.11
8	A	1558	1502	0.06
9	A	1546	1490	39.88
10	A	1517	1463	8.15
11	A	1494	1441	12.75
12	A	1457	1405	15.15
13	A	1429	1378	5.28
14	A	1405	1354	0.11
15	A	1322	1275	44.16
16	A	1300	1254	0.10
17	A	1145	1104	4.82
18	A	1113	1073	28.94
19	A	1109	1070	10.86
20	A	1082	1043	1.71
21	A	1065	1027	8.74
22	A	984	949	9.12
23	A	884	853	0.14
24	A	877	845	0.06
25	A	822	793	0.80
26	A	727	701	137.12
27	A	682	658	0.05
28	A	673	649	5.63
29	A	623	600	0.00
30	A	612	590	9.30
31	A	359	346	0.69
32	A	190	183	3.64
33	A	84	81	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	2.077	0.000	0.027
H2	2.467	-0.886	-0.480
H3	2.467	0.886	-0.480
H4	2.433	-0.000	1.064
C5	-1.494	0.712	0.016
H6	-2.357	1.363	0.024
C7	-1.494	-0.712	0.016
H8	-2.357	-1.363	0.024
C9	-0.174	-1.120	-0.014
H10	0.261	-2.110	-0.024
C11	-0.174	1.120	-0.014
H12	0.261	2.110	-0.024
N13	0.626	-0.000	-0.040

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0928	1.0928	1.0964	3.6416	4.6392	3.6416	4.6392	2.5149	2.7842	2.5149	2.7842	1.4527
H2	1.0928		1.7719	1.7805	4.3003	5.3469	3.9961	4.8743	2.6924	2.5640	3.3494	3.7482	2.0901
H3	1.0928	1.7719		1.7805	3.9961	4.8742	4.3004	5.3469	3.3495	3.7483	2.6923	2.5638	2.0901
H4	1.0964	1.7805	1.7805		4.1264	5.0879	4.1263	5.0878	3.0354	3.2174	3.0355	3.2177	2.1175
C5	3.6416	4.3003	3.9961	4.1264		1.0811	1.4244	2.2477	2.2586	3.3232	1.3820	2.2436	2.2373
H6	4.6392	5.3469	4.8742	5.0879	1.0811		2.2477	2.7262	3.3068	4.3492	2.1971	2.7229	3.2806
C7	3.6416	3.9961	4.3004	4.1263	1.4244	2.2477		1.0811	1.3820	2.2436	2.2586	3.3232	2.2373
H8	4.6392	4.8743	5.3469	5.0878	2.2477	2.7262	1.0811		2.1971	2.7229	3.3068	4.3492	3.2806
C9	2.5149	2.6924	3.3495	3.0354	2.2586	3.3068	1.3820	2.1971		1.0807	2.2405	3.2590	1.3769
H10	2.7842	2.5640	3.7483	3.2174	3.3232	4.3492	2.2436	2.7229	1.0807		3.2590	4.2191	2.1410
C11	2.5149	3.3494	2.6923	3.0355	1.3820	2.1971	2.2586	3.3068	2.2405	3.2590		1.0807	1.3769
H12	2.7842	3.7482	2.5638	3.2177	2.2436	2.7229	3.3232	4.3492	3.2590	4.2191	1.0807		2.1410
N13	1.4527	2.0901	2.0901	2.1175	2.2373	3.2806	2.2373	3.2806	1.3769	2.1410	1.3769	2.1410

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.422	C1	N13	C11	125.422
H2	C1	H3	108.340	H2	C1	H4	108.843
H2	C1	N13	109.585	H3	C1	H4	108.843
H3	C1	N13	109.586	H4	C1	N13	111.579
C5	C7	H8	127.016	C5	C7	C9	107.174
C5	C11	H12	130.908	C5	C11	N13	108.373
H6	C5	C7	127.016	H6	C5	C11	125.805
C7	C5	C11	107.174	C7	C9	H10	130.908
C7	C9	N13	108.373	H8	C7	C9	125.805
C9	N13	C11	108.903	H10	C9	N13	120.719
H12	C11	N13	120.719

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

using model chemistry: B3LYP/6-31+G**

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	ESP
1	C	-0.246	-0.282
2	H	0.152	0.102
3	H	0.152	0.102
4	H	0.162	0.110
5	C	-0.159	-0.187
6	H	0.120	0.156
7	C	-0.159	-0.187
8	H	0.120	0.156
9	C	-0.180	-0.354
10	H	0.127	0.190
11	C	-0.180	-0.354
12	H	0.127	0.190
13	N	-0.034	0.355

	x	y	z	Total
	2.231	0.000	0.004	2.231
CHELPG
AIM
ESP	2.184	0.000	-0.001	2.184

	x	y	z
x	11.748	0.001	0.052
y	0.001	10.403	-0.000
z	0.052	-0.000	6.850

<r²>	144.358
(<r²>)^1/2	12.015

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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