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	hartrees
Energy at 0K	-247.992917
Energy at 298.15K
HF Energy	-247.992917
Nuclear repulsion energy	222.691081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3325	3149	0.93
2	A	3309	3134	2.27
3	A	3264	3091	0.04
4	A	3259	3087	0.08
5	A	3134	2968	5.31
6	A	3124	2959	16.02
7	A	3058	2896	28.56
8	A	1579	1495	11.63
9	A	1562	1480	0.00
10	A	1559	1477	8.53
11	A	1548	1466	34.69
12	A	1477	1399	16.09
13	A	1421	1346	5.55
14	A	1406	1332	0.05
15	A	1338	1267	54.11
16	A	1320	1251	0.02
17	A	1166	1104	5.87
18	A	1125	1066	11.97
19	A	1124	1065	24.79
20	A	1086	1029	2.12
21	A	1076	1020	4.58
22	A	1010	957	12.30
23	A	963	912	0.02
24	A	923	875	0.08
25	A	905	857	1.57
26	A	780	739	106.11
27	A	750	710	0.06
28	A	682	646	4.83
29	A	647	613	0.01
30	A	645	611	28.12
31	A	356	338	0.95
32	A	201	190	6.09
33	A	49i	47i	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	2.088	-0.000	0.020
H2	2.464	-0.887	-0.495
H3	2.464	0.888	-0.494
H4	2.451	-0.000	1.052
C5	-1.494	0.716	0.011
H6	-2.359	1.357	0.017
C7	-1.494	-0.716	0.011
H8	-2.359	-1.357	0.017
C9	-0.178	-1.128	-0.010
H10	0.252	-2.115	-0.019
C11	-0.178	1.128	-0.010
H12	0.252	2.115	-0.019
N13	0.625	0.000	-0.027

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0923	1.0923	1.0940	3.6534	4.6502	3.6534	4.6502	2.5318	2.8005	2.5318	2.8005	1.4636
H2	1.0923		1.7750	1.7830	4.3004	5.3444	3.9939	4.8729	2.6969	2.5734	3.3580	3.7586	2.0942
H3	1.0923	1.7750		1.7830	3.9938	4.8728	4.3004	5.3445	3.3581	3.7588	2.6967	2.5731	2.0942
H4	1.0940	1.7830	1.7830		4.1429	5.1047	4.1427	5.1045	3.0518	3.2328	3.0520	3.2332	2.1206
C5	3.6534	4.3004	3.9938	4.1429		1.0769	1.4322	2.2467	2.2656	3.3263	1.3791	2.2378	2.2378
H6	4.6502	5.3444	4.8728	5.1047	1.0769		2.2467	2.7146	3.3068	4.3447	2.1934	2.7197	3.2793
C7	3.6534	3.9939	4.3004	4.1427	1.4322	2.2467		1.0769	1.3791	2.2378	2.2656	3.3263	2.2378
H8	4.6502	4.8729	5.3445	5.1045	2.2467	2.7146	1.0769		2.1934	2.7197	3.3068	4.3447	3.2793
C9	2.5318	2.6969	3.3581	3.0518	2.2656	3.3068	1.3791	2.1934		1.0765	2.2559	3.2709	1.3851
H10	2.8005	2.5734	3.7588	3.2328	3.3263	4.3447	2.2378	2.7197	1.0765		3.2709	4.2290	2.1472
C11	2.5318	3.3580	2.6967	3.0520	1.3791	2.1934	2.2656	3.3068	2.2559	3.2709		1.0765	1.3851
H12	2.8005	3.7586	2.5731	3.2332	2.2378	2.7197	3.3263	4.3447	3.2709	4.2290	1.0765		2.1472
N13	1.4636	2.0942	2.0942	2.1206	2.2378	3.2793	2.2378	3.2793	1.3851	2.1472	1.3851	2.1472

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.420	C1	N13	C11	125.421
H2	C1	H3	108.673	H2	C1	H4	109.282
H2	C1	N13	109.180	H3	C1	H4	109.282
H3	C1	N13	109.179	H4	C1	N13	111.204
C5	C7	H8	126.542	C5	C7	C9	107.374
C5	C11	H12	130.964	C5	C11	N13	108.102
H6	C5	C7	126.542	H6	C5	C11	126.081
C7	C5	C11	107.374	C7	C9	H10	130.964
C7	C9	N13	108.102	H8	C7	C9	126.081
C9	N13	C11	109.046	H10	C9	N13	120.933
H12	C11	N13	120.933

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

using model chemistry: M06-2X/3-21G*

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	-0.370
2	H	0.222
3	H	0.222
4	H	0.226
5	C	-0.280
6	H	0.194
7	C	-0.280
8	H	0.194
9	C	0.071
10	H	0.215
11	C	0.071
12	H	0.215
13	N	-0.700

	x	y	z	Total
	2.331	0.000	0.006	2.331
CHELPG
AIM
ESP

	x	y	z
x	9.644	-0.000	0.006
y	-0.000	8.232	0.000
z	0.006	0.000	3.263

<r²>	144.341
(<r²>)^1/2	12.014

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

using model chemistry: M06-2X/3-21G*

States and conformations

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