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	hartrees
Energy at 0K	-42.217591
Energy at 298.15K	-42.225605
Nuclear repulsion energy	115.925099

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3306	3165	1.93
2	A	3289	3150	14.90
3	A	3274	3134	5.65
4	A	3260	3121	0.44
5	A	3186	3050	24.35
6	A	3156	3022	42.55
7	A	3066	2936	75.90
8	A	1562	1495	0.37
9	A	1553	1487	49.09
10	A	1522	1458	10.34
11	A	1502	1439	15.25
12	A	1464	1402	5.05
13	A	1455	1394	0.67
14	A	1421	1361	0.15
15	A	1333	1277	45.98
16	A	1290	1235	0.06
17	A	1147	1099	4.29
18	A	1116	1068	24.43
19	A	1111	1064	16.19
20	A	1091	1044	5.54
21	A	1062	1017	11.29
22	A	975	933	9.42
23	A	949	909	0.04
24	A	888	850	0.04
25	A	868	831	0.00
26	A	774	741	199.40
27	A	759	727	0.00
28	A	669	640	3.32
29	A	619	593	0.00
30	A	619	593	14.63
31	A	346	331	0.87
32	A	207	198	6.23
33	A	60	57	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.099	-0.000	0.019
H2	2.487	-0.891	-0.495
H3	2.487	0.891	-0.494
H4	2.471	-0.000	1.057
C5	-1.517	0.722	0.011
H6	-2.383	1.377	0.017
C7	-1.517	-0.722	0.011
H8	-2.383	-1.377	0.017
C9	-0.171	-1.135	-0.010
H10	0.263	-2.131	-0.018
C11	-0.171	1.135	-0.010
H12	0.263	2.131	-0.018
N13	0.636	0.000	-0.027

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0992	1.0992	1.1026	3.6870	4.6884	3.6870	4.6884	2.5382	2.8134	2.5382	2.8134	1.4637
H2	1.0992		1.7822	1.7893	4.3459	5.3963	4.0391	4.9207	2.7131	2.5910	3.3771	3.7826	2.1069
H3	1.0992	1.7822		1.7893	4.0390	4.9206	4.3460	5.3963	3.3772	3.7827	2.7130	2.5907	2.1068
H4	1.1026	1.7893	1.7893		4.1850	5.1509	4.1849	5.1508	3.0669	3.2514	3.0671	3.2518	2.1309
C5	3.6870	4.3459	4.0390	4.1850		1.0857	1.4440	2.2704	2.2929	3.3625	1.4074	2.2698	2.2709
H6	4.6884	5.3963	4.9206	5.1509	1.0857		2.2704	2.7534	3.3463	4.3935	2.2248	2.7510	3.3182
C7	3.6870	4.0391	4.3460	4.1849	1.4440	2.2704		1.0857	1.4074	2.2698	2.2929	3.3625	2.2709
H8	4.6884	4.9207	5.3963	5.1508	2.2704	2.7534	1.0857		2.2248	2.7510	3.3463	4.3935	3.3182
C9	2.5382	2.7131	3.3772	3.0669	2.2929	3.3463	1.4074	2.2248		1.0868	2.2693	3.2944	1.3927
H10	2.8134	2.5910	3.7827	3.2514	3.3625	4.3935	2.2698	2.7510	1.0868		3.2944	4.2620	2.1635
C11	2.5382	3.3771	2.7130	3.0671	1.4074	2.2248	2.2929	3.3463	2.2693	3.2944		1.0868	1.3927
H12	2.8134	3.7826	2.5907	3.2518	2.2698	2.7510	3.3625	4.3935	3.2944	4.2620	1.0868		2.1635
N13	1.4637	2.1069	2.1068	2.1309	2.2709	3.3182	2.2709	3.3182	1.3927	2.1635	1.3927	2.1635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.385	C1	N13	C11	125.385
H2	C1	H3	108.321	H2	C1	H4	108.711
H2	C1	N13	109.766	H3	C1	H4	108.711
H3	C1	N13	109.765	H4	C1	N13	111.499
C5	C7	H8	127.085	C5	C7	C9	107.049
C5	C11	H12	130.584	C5	C11	N13	108.391
H6	C5	C7	127.085	H6	C5	C11	125.864
C7	C5	C11	107.049	C7	C9	H10	130.584
C7	C9	N13	108.391	H8	C7	C9	125.864
C9	N13	C11	109.120	H10	C9	N13	121.024
H12	C11	N13	121.024

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

using model chemistry: B1B95/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	-0.441
2	H	0.192
3	H	0.192
4	H	0.182
5	C	-0.232
6	H	0.308
7	C	-0.232
8	H	0.308
9	C	-0.499
10	H	0.279
11	C	-0.499
12	H	0.279
13	N	0.163

	x	y	z	Total
	2.399	0.000	0.025	2.399
CHELPG
AIM
ESP

	x	y	z
x	10.248	-0.000	0.055
y	-0.000	8.917	0.000
z	0.055	0.000	4.603

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G

States and conformations

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