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	hartrees
Energy at 0K	-249.394421
Energy at 298.15K	-249.402430
HF Energy	-249.394421
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3309	3138	0.32
2	A	3303	3133	8.03
3	A	3285	3116	6.97
4	A	3273	3105	3.41
5	A	3183	3019	12.57
6	A	3153	2991	21.69
7	A	3076	2918	57.90
8	A	1603	1520	1.16
9	A	1588	1506	47.55
10	A	1549	1469	6.91
11	A	1528	1449	10.12
12	A	1488	1411	12.34
13	A	1463	1387	6.88
14	A	1453	1378	0.20
15	A	1359	1289	43.49
16	A	1315	1248	0.48
17	A	1161	1101	3.96
18	A	1135	1077	27.76
19	A	1127	1069	8.39
20	A	1096	1040	0.06
21	A	1085	1029	7.77
22	A	997	945	8.39
23	A	893	847	0.00
24	A	892	846	0.08
25	A	831	789	0.51
26	A	742	704	93.29
27	A	690	655	4.89
28	A	688	653	0.04
29	A	633	601	0.00
30	A	624	592	9.70
31	A	366	347	0.58
32	A	187	177	3.76
33	A	81	77	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	2.067	0.000	0.029
H2	2.457	-0.886	-0.478
H3	2.457	0.886	-0.477
H4	2.418	-0.000	1.066
C5	-1.486	0.709	0.017
H6	-2.349	1.360	0.026
C7	-1.486	-0.709	0.017
H8	-2.349	-1.360	0.026
C9	-0.174	-1.115	-0.016
H10	0.267	-2.102	-0.026
C11	-0.174	1.115	-0.016
H12	0.267	2.102	-0.026
N13	0.622	0.000	-0.042

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0925	1.0925	1.0954	3.6232	4.6208	3.6232	4.6208	2.5029	2.7680	2.5029	2.7680	1.4469
H2	1.0925		1.7724	1.7805	4.2824	5.3291	3.9781	4.8557	2.6805	2.5456	3.3372	3.7323	2.0841
H3	1.0925	1.7724		1.7805	3.9780	4.8556	4.2825	5.3292	3.3373	3.7324	2.6804	2.5454	2.0841
H4	1.0954	1.7805	1.7805		4.1042	5.0652	4.1041	5.0651	3.0213	3.1996	3.0216	3.2000	2.1103
C5	3.6232	4.2824	3.9780	4.1042		1.0811	1.4185	2.2424	2.2478	3.3131	1.3744	2.2391	2.2248
H6	4.6208	5.3291	4.8556	5.0652	1.0811		2.2424	2.7209	3.2960	4.3397	2.1899	2.7193	3.2682
C7	3.6232	3.9781	4.2825	4.1041	1.4185	2.2424		1.0811	1.3744	2.2391	2.2478	3.3131	2.2248
H8	4.6208	4.8557	5.3292	5.0651	2.2424	2.7209	1.0811		2.1898	2.7193	3.2960	4.3397	3.2682
C9	2.5029	2.6805	3.3373	3.0213	2.2478	3.2960	1.3744	2.1898		1.0806	2.2301	3.2469	1.3698
H10	2.7680	2.5456	3.7324	3.1996	3.3131	4.3397	2.2391	2.7193	1.0806		3.2469	4.2038	2.1317
C11	2.5029	3.3372	2.6804	3.0216	1.3744	2.1899	2.2478	3.2960	2.2301	3.2469		1.0806	1.3698
H12	2.7680	3.7323	2.5454	3.2000	2.2391	2.7193	3.3131	4.3397	3.2469	4.2038	1.0806		2.1317
N13	1.4469	2.0841	2.0841	2.1103	2.2248	3.2682	2.2248	3.2682	1.3698	2.1317	1.3698	2.1317

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.374	C1	N13	C11	125.375
H2	C1	H3	108.411	H2	C1	H4	108.931
H2	C1	N13	109.521	H3	C1	H4	108.931
H3	C1	N13	109.520	H4	C1	N13	111.469
C5	C7	H8	127.040	C5	C7	C9	107.173
C5	C11	H12	131.212	C5	C11	N13	108.335
H6	C5	C7	127.040	H6	C5	C11	125.781
C7	C5	C11	107.173	C7	C9	H10	131.212
C7	C9	N13	108.335	H8	C7	C9	125.781
C9	N13	C11	108.984	H10	C9	N13	120.453
H12	C11	N13	120.453

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

using model chemistry: wB97X-D/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	-0.364
2	H	0.188
3	H	0.188
4	H	0.190
5	C	-0.231
6	H	0.158
7	C	-0.231
8	H	0.158
9	C	-0.004
10	H	0.169
11	C	-0.004
12	H	0.169
13	N	-0.386

	x	y	z	Total
	2.141	0.000	0.013	2.141
CHELPG
AIM
ESP

	x	y	z
x	10.255	0.000	0.003
y	0.000	8.888	0.000
z	0.003	0.000	4.128

<r²>	142.363
(<r²>)^1/2	11.932

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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