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	hartrees
Energy at 0K	-249.439629
Energy at 298.15K	-249.447627
Nuclear repulsion energy	221.417278

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3303	3175	1.81
2	A	3288	3160	9.42
3	A	3273	3146	5.33
4	A	3262	3136	2.51
5	A	3158	3036	19.07
6	A	3129	3007	31.88
7	A	3045	2927	71.06
8	A	1550	1490	1.78
9	A	1541	1481	35.48
10	A	1531	1472	8.87
11	A	1518	1459	16.33
12	A	1470	1413	9.15
13	A	1430	1374	2.58
14	A	1397	1343	0.10
15	A	1317	1265	52.18
16	A	1306	1256	0.00
17	A	1153	1108	3.96
18	A	1122	1079	25.26
19	A	1118	1074	18.10
20	A	1085	1043	8.60
21	A	1061	1020	8.88
22	A	980	942	12.17
23	A	917	881	0.02
24	A	891	857	0.00
25	A	866	833	0.77
26	A	751	722	182.16
27	A	731	703	0.01
28	A	669	643	4.10
29	A	630	605	0.00
30	A	621	597	17.62
31	A	355	341	1.18
32	A	203	195	6.03
33	A	64	61	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	2.097	0.000	0.019
H2	2.485	-0.887	-0.493
H3	2.485	0.887	-0.492
H4	2.468	-0.000	1.053
C5	-1.508	0.718	0.011
H6	-2.372	1.367	0.017
C7	-1.508	-0.718	0.011
H8	-2.372	-1.367	0.017
C9	-0.177	-1.132	-0.010
H10	0.250	-2.126	-0.017
C11	-0.177	1.132	-0.010
H12	0.250	2.126	-0.018
N13	0.633	-0.000	-0.028

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0952	1.0952	1.0982	3.6754	4.6737	3.6754	4.6736	2.5401	2.8165	2.5401	2.8164	1.4642
H2	1.0952		1.7742	1.7820	4.3328	5.3792	4.0280	4.9077	2.7163	2.5997	3.3757	3.7814	2.1052
H3	1.0952	1.7742		1.7820	4.0278	4.9075	4.3328	5.3793	3.3758	3.7817	2.7160	2.5992	2.1051
H4	1.0982	1.7820	1.7820		4.1718	5.1348	4.1716	5.1346	3.0664	3.2529	3.0668	3.2536	2.1288
C5	3.6754	4.3328	4.0278	4.1718		1.0811	1.4367	2.2578	2.2799	3.3432	1.3941	2.2515	2.2587
H6	4.6737	5.3792	4.9075	5.1348	1.0811		2.2578	2.7347	3.3273	4.3677	2.2084	2.7296	3.3024
C7	3.6754	4.0280	4.3328	4.1716	1.4367	2.2578		1.0811	1.3942	2.2515	2.2799	3.3432	2.2587
H8	4.6736	4.9077	5.3793	5.1346	2.2578	2.7347	1.0811		2.2084	2.7295	3.3273	4.3677	3.3024
C9	2.5401	2.7163	3.3758	3.0664	2.2799	3.3273	1.3942	2.2084		1.0808	2.2650	3.2859	1.3924
H10	2.8165	2.5997	3.7817	3.2529	3.3432	4.3677	2.2515	2.7295	1.0808		3.2859	4.2513	2.1601
C11	2.5401	3.3757	2.7160	3.0668	1.3941	2.2084	2.2799	3.3273	2.2650	3.2859		1.0808	1.3925
H12	2.8164	3.7814	2.5992	3.2536	2.2515	2.7296	3.3432	4.3677	3.2859	4.2513	1.0808		2.1601
N13	1.4642	2.1052	2.1051	2.1288	2.2587	3.3024	2.2587	3.3024	1.3924	2.1601	1.3925	2.1601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.521	C1	N13	C11	125.521
H2	C1	H3	108.193	H2	C1	H4	108.671
H2	C1	N13	109.837	H3	C1	H4	108.671
H3	C1	N13	109.835	H4	C1	N13	111.558
C5	C7	H8	126.892	C5	C7	C9	107.281
C5	C11	H12	130.510	C5	C11	N13	108.299
H6	C5	C7	126.892	H6	C5	C11	125.825
C7	C5	C11	107.281	C7	C9	H10	130.508
C7	C9	N13	108.299	H8	C7	C9	125.825
C9	N13	C11	108.839	H10	C9	N13	121.193
H12	C11	N13	121.191

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

using model chemistry: B3LYP/LANL2DZ

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	-0.561
2	H	0.219
3	H	0.219
4	H	0.227
5	C	-0.281
6	H	0.236
7	C	-0.281
8	H	0.236
9	C	-0.211
10	H	0.242
11	C	-0.211
12	H	0.242
13	N	-0.077

	x	y	z	Total
	2.336	0.000	0.024	2.336
CHELPG
AIM
ESP

	x	y	z
x	10.220	0.005	0.035
y	0.005	8.977	-0.001
z	0.035	-0.001	4.337

<r²>	145.824
(<r²>)^1/2	12.076

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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