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	hartrees
Energy at 0K	-247.832289
Energy at 298.15K	-247.840372
HF Energy	-247.832289
Nuclear repulsion energy	223.002250

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3323	3201	0.81
2	A	3310	3189	2.53
3	A	3297	3176	1.69
4	A	3288	3167	1.64
5	A	3167	3051	8.22
6	A	3140	3025	18.16
7	A	3069	2956	42.37
8	A	1577	1519	12.17
9	A	1557	1500	0.00
10	A	1556	1499	8.49
11	A	1542	1486	31.73
12	A	1472	1418	10.82
13	A	1427	1374	6.20
14	A	1398	1347	0.20
15	A	1332	1283	49.77
16	A	1321	1273	0.06
17	A	1163	1120	7.01
18	A	1128	1087	22.14
19	A	1126	1085	14.33
20	A	1092	1052	4.14
21	A	1072	1032	4.37
22	A	1009	972	12.47
23	A	924	890	0.15
24	A	921	887	0.01
25	A	870	838	0.02
26	A	755	728	117.56
27	A	725	699	0.05
28	A	681	656	5.47
29	A	645	622	0.01
30	A	645	621	21.85
31	A	359	346	0.98
32	A	205	197	5.94
33	A	62	60	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-2.029	0.001	0.002
H2	-2.399	1.007	-0.198
H3	-2.410	-0.668	-0.774
H4	-2.415	-0.331	0.968
C5	1.462	-0.690	-0.000
H6	2.295	-1.313	0.002
C7	1.466	0.688	0.001
H8	2.299	1.308	0.004
C9	0.159	1.091	-0.001
H10	-0.192	2.068	-0.002
C11	0.156	-1.092	0.000
H12	-0.201	-2.068	-0.003
N13	-0.609	0.001	-0.002

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0903	1.0933	1.0920	3.5589	4.5195	3.5614	4.5211	2.4445	2.7654	2.4428	2.7604	1.4194
H2	1.0903		1.7712	1.7748	4.2220	5.2397	3.8826	4.7117	2.5668	2.4562	3.3120	3.7841	2.0617
H3	1.0933	1.7712		1.7747	3.9488	4.8122	4.1784	5.1657	3.2082	3.6057	2.7136	2.7263	2.0702
H4	1.0920	1.7748	1.7747		4.0129	4.9081	4.1273	5.0835	3.0963	3.4117	2.8509	2.9770	2.0766
C5	3.5589	4.2220	3.9488	4.0129		1.0402	1.3778	2.1663	2.2068	3.2167	1.3666	2.1597	2.1841
H6	4.5195	5.2397	4.8122	4.9081	1.0402		2.1658	2.6209	3.2158	4.1978	2.1508	2.6080	3.1883
C7	3.5614	3.8826	4.1784	4.1273	1.3778	2.1658		1.0390	1.3673	2.1576	2.2093	3.2202	2.1858
H8	4.5211	4.7117	5.1657	5.0835	2.1663	2.6209	1.0390		2.1509	2.6049	3.2173	4.2007	3.1887
C9	2.4445	2.5668	3.2082	3.0963	2.2068	3.2158	1.3673	2.1509		1.0388	2.1824	3.1789	1.3334
H10	2.7654	2.4562	3.6057	3.4117	3.2167	4.1978	2.1576	2.6049	1.0388		3.1791	4.1360	2.1088
C11	2.4428	3.3120	2.7136	2.8509	1.3666	2.1508	2.2093	3.2173	2.1824	3.1791		1.0393	1.3343
H12	2.7604	3.7841	2.7263	2.9770	2.1597	2.6080	3.2202	4.2007	3.1789	4.1360	1.0393		2.1087
N13	1.4194	2.0617	2.0702	2.0766	2.1841	3.1883	2.1858	3.1887	1.3334	2.1088	1.3343	2.1087

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.213	C1	N13	C11	124.999
H2	C1	H3	108.412	H2	C1	H4	108.828
H2	C1	N13	109.777	H3	C1	H4	108.605
H3	C1	N13	110.280	H4	C1	N13	110.883
C5	C7	H8	126.802	C5	C7	C9	107.007
C5	C11	H12	127.180	C5	C11	N13	107.928
H6	C5	C7	126.639	H6	C5	C11	126.135
C7	C5	C11	107.225	C7	C9	H10	126.926
C7	C9	N13	108.053	H8	C7	C9	126.191
C9	N13	C11	109.787	H10	C9	N13	125.021
H12	C11	N13	124.891

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

using model chemistry: HSEh1PBE/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	-0.430
2	H	0.238
3	H	0.238
4	H	0.241
5	C	-0.292
6	H	0.201
7	C	-0.292
8	H	0.201
9	C	0.066
10	H	0.224
11	C	0.066
12	H	0.224
13	N	-0.685

	x	y	z
x	9.702	-0.000	-0.015
y	-0.000	8.353	0.000
z	-0.015	0.000	3.318

<r²>	143.806
(<r²>)^1/2	11.992

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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