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	hartrees
Energy at 0K	-41.161065
Energy at 298.15K	-41.169335
Nuclear repulsion energy	117.342514

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3450	3098	4.08
2	A	3439	3088	28.19
3	A	3425	3076	9.31
4	A	3411	3064	0.35
5	A	3329	2989	35.85
6	A	3301	2965	54.30
7	A	3230	2900	96.65
8	A	1698	1525	0.70
9	A	1676	1505	71.76
10	A	1643	1475	5.21
11	A	1620	1454	11.08
12	A	1586	1424	43.88
13	A	1546	1388	3.31
14	A	1509	1355	0.20
15	A	1417	1273	74.31
16	A	1394	1251	0.69
17	A	1241	1114	5.81
18	A	1194	1072	7.53
19	A	1193	1072	43.09
20	A	1145	1028	8.79
21	A	1134	1019	0.00
22	A	1042	936	11.26
23	A	1001	899	0.02
24	A	962	864	0.56
25	A	933	838	0.68
26	A	839	753	174.53
27	A	813	730	0.07
28	A	705	634	5.70
29	A	656	589	0.00
30	A	641	576	13.81
31	A	373	335	0.63
32	A	184	165	4.94
33	A	90	81	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-2.037	-0.000	0.029
H2	-2.427	0.883	-0.472
H3	-2.427	-0.882	-0.474
H4	-2.381	-0.001	1.064
C5	1.536	-0.720	0.017
H6	2.391	-1.373	0.029
C7	1.536	0.720	0.017
H8	2.391	1.373	0.029
C9	0.211	1.115	-0.017
H10	-0.222	2.102	-0.028
C11	0.211	-1.115	-0.017
H12	-0.222	-2.102	-0.028
N13	-0.585	0.000	-0.048

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0878	1.0878	1.0911	3.6448	4.6363	3.6448	4.6363	2.5096	2.7776	2.5096	2.7776	1.4538
H2	1.0878		1.7656	1.7735	4.3026	5.3438	3.9963	4.8690	2.6866	2.5579	3.3404	3.7376	2.0861
H3	1.0878	1.7656		1.7735	3.9965	4.8693	4.3026	5.3437	3.3402	3.7371	2.6871	2.5588	2.0862
H4	1.0911	1.7735	1.7735		4.1179	5.0725	4.1182	5.0729	3.0220	3.2057	3.0213	3.2045	2.1123
C5	3.6448	4.3026	3.9965	4.1179		1.0763	1.4391	2.2604	2.2637	3.3248	1.3835	2.2370	2.2409
H6	4.6363	5.3438	4.8693	5.0725	1.0763		2.2604	2.7453	3.3087	4.3482	2.1963	2.7140	3.2788
C7	3.6448	3.9963	4.3026	4.1182	1.4391	2.2604		1.0763	1.3835	2.2370	2.2637	3.3248	2.2409
H8	4.6363	4.8690	5.3437	5.0729	2.2604	2.7453	1.0763		2.1963	2.7140	3.3087	4.3482	3.2788
C9	2.5096	2.6866	3.3402	3.0220	2.2637	3.3087	1.3835	2.1963		1.0775	2.2306	3.2463	1.3705
H10	2.7776	2.5579	3.7371	3.2057	3.3248	4.3482	2.2370	2.7140	1.0775		3.2462	4.2039	2.1331
C11	2.5096	3.3404	2.6871	3.0213	1.3835	2.1963	2.2637	3.3087	2.2306	3.2462		1.0775	1.3705
H12	2.7776	3.7376	2.5588	3.2045	2.2370	2.7140	3.3248	4.3482	3.2463	4.2039	1.0775		2.1331
N13	1.4538	2.0861	2.0862	2.1123	2.2409	3.2788	2.2409	3.2788	1.3705	2.1331	1.3705	2.1331

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.363	C1	N13	C11	125.362
H2	C1	H3	108.490	H2	C1	H4	108.961
H2	C1	N13	109.484	H3	C1	H4	108.961
H3	C1	N13	109.487	H4	C1	N13	111.405
C5	C7	H8	127.358	C5	C7	C9	106.621
C5	C11	H12	130.318	C5	C11	N13	108.909
H6	C5	C7	127.358	H6	C5	C11	126.017
C7	C5	C11	106.621	C7	C9	H10	130.318
C7	C9	N13	108.909	H8	C7	C9	126.017
C9	N13	C11	108.933	H10	C9	N13	120.771
H12	C11	N13	120.771

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

using model chemistry: HF/CEP-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	-0.325
2	H	0.166
3	H	0.165
4	H	0.149
5	C	-0.214
6	H	0.298
7	C	-0.214
8	H	0.298
9	C	-0.546
10	H	0.255
11	C	-0.546
12	H	0.255
13	N	0.261

	x	y	z	Total
	-2.277	0.000	0.030	2.277
CHELPG
AIM
ESP

	x	y	z
x	10.245	0.000	-0.019
y	0.000	8.654	0.000
z	-0.019	0.000	4.878

<r²>	118.250
(<r²>)^1/2	10.874

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

using model chemistry: HF/CEP-31G*

States and conformations

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