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	hartrees
Energy at 0K	-249.439931
Energy at 298.15K	-249.447931
Nuclear repulsion energy	221.395232

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3304	3176	1.78
2	A	3289	3161	9.66
3	A	3274	3147	5.66
4	A	3263	3136	2.46
5	A	3158	3036	19.24
6	A	3128	3007	31.91
7	A	3045	2927	71.71
8	A	1550	1490	1.82
9	A	1541	1481	35.27
10	A	1531	1472	8.85
11	A	1517	1458	16.36
12	A	1470	1413	9.33
13	A	1429	1374	2.53
14	A	1396	1342	0.10
15	A	1316	1265	52.46
16	A	1306	1255	0.00
17	A	1153	1108	3.91
18	A	1122	1079	25.02
19	A	1117	1074	18.06
20	A	1084	1042	8.72
21	A	1061	1020	8.82
22	A	980	942	12.12
23	A	917	881	0.02
24	A	891	857	0.00
25	A	866	833	0.74
26	A	751	722	181.20
27	A	731	703	0.01
28	A	669	643	4.08
29	A	629	605	0.00
30	A	621	597	17.32
31	A	355	341	1.17
32	A	202	195	5.95
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	-0.001	1.053
C5	-1.508	0.718	0.011
H6	-2.372	1.368	0.017
C7	-1.508	-0.718	0.011
H8	-2.372	-1.368	0.017
C9	-0.176	-1.133	-0.010
H10	0.250	-2.126	-0.017
C11	-0.176	1.133	-0.010
H12	0.250	2.126	-0.018
N13	0.634	-0.000	-0.028

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0952	1.0952	1.0983	3.6758	4.6740	3.6758	4.6740	2.5402	2.8165	2.5402	2.8165	1.4643
H2	1.0952		1.7742	1.7820	4.3332	5.3796	4.0284	4.9081	2.7165	2.5998	3.3759	3.7814	2.1053
H3	1.0952	1.7742		1.7820	4.0282	4.9079	4.3332	5.3797	3.3761	3.7818	2.7162	2.5992	2.1052
H4	1.0983	1.7820	1.7820		4.1723	5.1353	4.1721	5.1350	3.0666	3.2530	3.0670	3.2537	2.1290
C5	3.6758	4.3332	4.0282	4.1723		1.0811	1.4369	2.2581	2.2802	3.3436	1.3944	2.2518	2.2590
H6	4.6740	5.3796	4.9079	5.1353	1.0811		2.2581	2.7351	3.3277	4.3681	2.2086	2.7298	3.3027
C7	3.6758	4.0284	4.3332	4.1721	1.4369	2.2581		1.0811	1.3944	2.2518	2.2802	3.3436	2.2590
H8	4.6740	4.9081	5.3797	5.1350	2.2581	2.7351	1.0811		2.2086	2.7298	3.3277	4.3681	3.3027
C9	2.5402	2.7165	3.3761	3.0666	2.2802	3.3277	1.3944	2.2086		1.0808	2.2652	3.2861	1.3926
H10	2.8165	2.5998	3.7818	3.2530	3.3436	4.3681	2.2518	2.7298	1.0808		3.2862	4.2515	2.1601
C11	2.5402	3.3759	2.7162	3.0670	1.3944	2.2086	2.2802	3.3277	2.2652	3.2862		1.0808	1.3926
H12	2.8165	3.7814	2.5992	3.2537	2.2518	2.7298	3.3436	4.3681	3.2861	4.2515	1.0808		2.1601
N13	1.4643	2.1053	2.1052	2.1290	2.2590	3.3027	2.2590	3.3027	1.3926	2.1601	1.3926	2.1601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.520	C1	N13	C11	125.519
H2	C1	H3	108.191	H2	C1	H4	108.665
H2	C1	N13	109.840	H3	C1	H4	108.665
H3	C1	N13	109.838	H4	C1	N13	111.565
C5	C7	H8	126.897	C5	C7	C9	107.278
C5	C11	H12	130.515	C5	C11	N13	108.300
H6	C5	C7	126.898	H6	C5	C11	125.822
C7	C5	C11	107.278	C7	C9	H10	130.514
C7	C9	N13	108.300	H8	C7	C9	125.822
C9	N13	C11	108.842	H10	C9	N13	121.186
H12	C11	N13	121.184

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

using model chemistry: B3LYP/SDD

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	-0.554
2	H	0.217
3	H	0.217
4	H	0.225
5	C	-0.284
6	H	0.236
7	C	-0.284
8	H	0.236
9	C	-0.208
10	H	0.242
11	C	-0.208
12	H	0.242
13	N	-0.077

	x	y	z	Total
	2.337	0.000	0.023	2.337
CHELPG
AIM
ESP

	x	y	z
x	10.230	0.005	0.037
y	0.005	8.985	-0.003
z	0.037	-0.003	4.383

<r²>	145.857
(<r²>)^1/2	12.077

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

using model chemistry: B3LYP/SDD

States and conformations

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