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	hartrees
Energy at 0K	-247.934943
Energy at 298.15K	-247.943306
HF Energy	-247.934943
Nuclear repulsion energy	225.965477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3407	3088	1.55
2	A	3398	3080	9.19
3	A	3385	3069	4.77
4	A	3375	3059	2.60
5	A	3260	2955	19.63
6	A	3231	2929	29.70
7	A	3169	2872	73.30
8	A	1693	1535	1.34
9	A	1674	1517	57.99
10	A	1634	1481	6.14
11	A	1610	1459	11.88
12	A	1583	1434	27.99
13	A	1526	1383	6.95
14	A	1500	1359	0.00
15	A	1420	1287	70.97
16	A	1418	1285	0.27
17	A	1247	1131	5.04
18	A	1196	1084	7.47
19	A	1194	1082	40.56
20	A	1148	1040	5.55
21	A	1122	1017	0.17
22	A	1057	958	14.10
23	A	995	902	0.02
24	A	971	880	3.04
25	A	956	867	0.63
26	A	824	747	129.24
27	A	810	734	0.09
28	A	716	649	5.77
29	A	675	612	0.00
30	A	664	602	18.04
31	A	383	347	0.57
32	A	196	177	3.51
33	A	90	81	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	2.053	-0.000	0.028
H2	2.441	-0.875	-0.471
H3	2.441	0.875	-0.470
H4	2.400	-0.000	1.054
C5	-1.471	0.707	0.017
H6	-2.322	1.352	0.027
C7	-1.471	-0.707	0.017
H8	-2.322	-1.352	0.027
C9	-0.175	-1.102	-0.016
H10	0.253	-2.079	-0.026
C11	-0.175	1.102	-0.016
H12	0.253	2.079	-0.026
N13	0.614	0.000	-0.042

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0797	1.0797	1.0828	3.5948	4.5793	3.5948	4.5793	2.4865	2.7506	2.4865	2.7506	1.4410
H2	1.0797		1.7506	1.7584	4.2487	5.2819	3.9468	4.8131	2.6656	2.5370	3.3112	3.7033	2.0711
H3	1.0797	1.7506		1.7584	3.9467	4.8129	4.2487	5.2820	3.3113	3.7035	2.6655	2.5367	2.0711
H4	1.0828	1.7584	1.7584		4.0703	5.0184	4.0702	5.0183	2.9989	3.1778	2.9991	3.1782	2.0961
C5	3.5948	4.2487	3.9467	4.0703		1.0676	1.4138	2.2278	2.2259	3.2769	1.3556	2.2043	2.2027
H6	4.5793	5.2819	4.8129	5.0184	1.0676		2.2278	2.7043	3.2611	4.2904	2.1616	2.6763	3.2330
C7	3.5948	3.9468	4.2487	4.0702	1.4138	2.2278		1.0676	1.3556	2.2043	2.2259	3.2769	2.2027
H8	4.5793	4.8131	5.2820	5.0183	2.2278	2.7043	1.0676		2.1616	2.6763	3.2611	4.2904	3.2330
C9	2.4865	2.6656	3.3113	2.9989	2.2259	3.2611	1.3556	2.1616		1.0667	2.2046	3.2102	1.3559
H10	2.7506	2.5370	3.7035	3.1778	3.2769	4.2904	2.2043	2.6763	1.0667		3.2102	4.1583	2.1103
C11	2.4865	3.3112	2.6655	2.9991	1.3556	2.1616	2.2259	3.2611	2.2046	3.2102		1.0667	1.3559
H12	2.7506	3.7033	2.5367	3.1782	2.2043	2.6763	3.2769	4.2904	3.2102	4.1583	1.0667		2.1103
N13	1.4410	2.0711	2.0711	2.0961	2.2027	3.2330	2.2027	3.2330	1.3559	2.1103	1.3559	2.1103

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.475	C1	N13	C11	125.475
H2	C1	H3	108.317	H2	C1	H4	108.806
H2	C1	N13	109.664	H3	C1	H4	108.805
H3	C1	N13	109.662	H4	C1	N13	111.522
C5	C7	H8	127.185	C5	C7	C9	106.958
C5	C11	H12	130.642	C5	C11	N13	108.656
H6	C5	C7	127.185	H6	C5	C11	125.852
C7	C5	C11	106.958	C7	C9	H10	130.642
C7	C9	N13	108.656	H8	C7	C9	125.852
C9	N13	C11	108.771	H10	C9	N13	120.702
H12	C11	N13	120.702

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

using model chemistry: HF/Def2TZVPP

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	-0.072
2	H	0.076
3	H	0.076
4	H	0.084
5	C	-0.170
6	H	0.093
7	C	-0.170
8	H	0.093
9	C	-0.032
10	H	0.102
11	C	-0.032
12	H	0.102
13	N	-0.150

	x	y	z	Total
	2.157	0.000	0.005	2.157
CHELPG
AIM
ESP

	x	y	z
x	11.072	0.000	0.044
y	0.000	9.457	0.000
z	0.044	0.000	6.273

<r²>	141.366
(<r²>)^1/2	11.890

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

using model chemistry: HF/Def2TZVPP

States and conformations

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