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	hartrees
Energy at 0K	-249.357127
Energy at 298.15K	-249.365113
Nuclear repulsion energy	224.676919

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3309	3142	1.28
2	A	3302	3134	8.39
3	A	3289	3122	5.21
4	A	3279	3112	1.86
5	A	3185	3024	11.59
6	A	3154	2994	20.36
7	A	3078	2922	59.30
8	A	1601	1520	0.92
9	A	1579	1499	45.48
10	A	1545	1467	6.62
11	A	1519	1442	11.89
12	A	1480	1405	5.80
13	A	1468	1394	14.13
14	A	1449	1375	0.19
15	A	1356	1287	40.91
16	A	1303	1237	0.31
17	A	1157	1098	6.51
18	A	1125	1068	24.57
19	A	1120	1063	9.33
20	A	1103	1047	0.05
21	A	1080	1025	6.89
22	A	996	945	7.44
23	A	881	837	0.00
24	A	875	831	0.08
25	A	818	776	0.30
26	A	737	700	90.52
27	A	684	649	4.94
28	A	684	649	0.04
29	A	628	597	0.00
30	A	623	591	7.03
31	A	354	336	0.46
32	A	192	182	3.65
33	A	85	81	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	2.061	-0.000	0.026
H2	2.450	-0.884	-0.481
H3	2.450	0.884	-0.481
H4	2.421	-0.000	1.059
C5	-1.484	0.708	0.015
H6	-2.346	1.358	0.021
C7	-1.484	-0.708	0.015
H8	-2.346	-1.358	0.021
C9	-0.173	-1.113	-0.014
H10	0.266	-2.099	-0.023
C11	-0.173	1.113	-0.014
H12	0.266	2.099	-0.023
N13	0.622	0.000	-0.039

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0906	1.0906	1.0941	3.6147	4.6111	3.6147	4.6111	2.4957	2.7620	2.4957	2.7620	1.4407
H2	1.0906		1.7678	1.7759	4.2722	5.3172	3.9686	4.8449	2.6736	2.5408	3.3288	3.7248	2.0782
H3	1.0906	1.7678		1.7759	3.9685	4.8447	4.2722	5.3172	3.3288	3.7250	2.6734	2.5405	2.0781
H4	1.0941	1.7759	1.7759		4.1035	5.0640	4.1034	5.0638	3.0192	3.1965	3.0194	3.1969	2.1077
C5	3.6147	4.2722	3.9685	4.1035		1.0796	1.4153	2.2381	2.2434	3.3072	1.3725	2.2355	2.2218
H6	4.6111	5.3172	4.8447	5.0640	1.0796		2.2381	2.7156	3.2902	4.3323	2.1870	2.7149	3.2638
C7	3.6147	3.9686	4.2722	4.1034	1.4153	2.2381		1.0796	1.3725	2.2355	2.2434	3.3072	2.2218
H8	4.6111	4.8449	5.3172	5.0638	2.2381	2.7156	1.0796		2.1870	2.7149	3.2902	4.3323	3.2638
C9	2.4957	2.6736	3.3288	3.0192	2.2434	3.2902	1.3725	2.1870		1.0792	2.2250	3.2409	1.3672
H10	2.7620	2.5408	3.7250	3.1965	3.3072	4.3323	2.2355	2.7149	1.0792		3.2409	4.1972	2.1286
C11	2.4957	3.3288	2.6734	3.0194	1.3725	2.1870	2.2434	3.2902	2.2250	3.2409		1.0792	1.3672
H12	2.7620	3.7248	2.5405	3.1969	2.2355	2.7149	3.3072	4.3323	3.2409	4.1972	1.0792		2.1286
N13	1.4407	2.0782	2.0781	2.1077	2.2218	3.2638	2.2218	3.2638	1.3672	2.1286	1.3672	2.1286

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.423	C1	N13	C11	125.424
H2	C1	H3	108.284	H2	C1	H4	108.760
H2	C1	N13	109.591	H3	C1	H4	108.760
H3	C1	N13	109.589	H4	C1	N13	111.783
C5	C7	H8	127.028	C5	C7	C9	107.156
C5	C11	H12	131.137	C5	C11	N13	108.384
H6	C5	C7	127.028	H6	C5	C11	125.810
C7	C5	C11	107.156	C7	C9	H10	131.137
C7	C9	N13	108.384	H8	C7	C9	125.810
C9	N13	C11	108.917	H10	C9	N13	120.478
H12	C11	N13	120.478

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

using model chemistry: B1B95/6-31G*

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	-0.350
2	H	0.185
3	H	0.185
4	H	0.187
5	C	-0.222
6	H	0.147
7	C	-0.222
8	H	0.147
9	C	0.018
10	H	0.159
11	C	0.018
12	H	0.159
13	N	-0.411

	x	y	z	Total
	2.112	0.000	0.008	2.112
CHELPG
AIM
ESP

<r²>	141.831
(<r²>)^1/2	11.909

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

using model chemistry: B1B95/6-31G*

States and conformations

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