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	hartrees
Energy at 0K	-249.473466
Energy at 298.15K	-249.481479
Nuclear repulsion energy	224.633301

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3267	3142	0.79
2	A	3258	3133	4.47
3	A	3247	3122	3.41
4	A	3237	3112	2.36
5	A	3135	3015	10.27
6	A	3104	2985	17.20
7	A	3034	2917	58.88
8	A	1562	1502	0.53
9	A	1549	1490	38.40
10	A	1510	1452	7.10
11	A	1484	1427	10.53
12	A	1449	1393	8.57
13	A	1432	1377	6.68
14	A	1412	1358	0.53
15	A	1333	1282	37.90
16	A	1294	1244	0.08
17	A	1141	1097	4.46
18	A	1110	1067	25.83
19	A	1105	1062	10.66
20	A	1087	1045	0.14
21	A	1063	1022	7.64
22	A	990	952	8.96
23	A	887	853	0.01
24	A	880	846	0.07
25	A	829	797	0.68
26	A	732	704	110.88
27	A	692	666	0.02
28	A	678	652	5.18
29	A	629	605	0.00
30	A	625	601	9.61
31	A	356	342	0.57
32	A	196	188	2.89
33	A	72	69	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	2.062	-0.000	0.023
H2	2.450	-0.883	-0.485
H3	2.450	0.883	-0.484
H4	2.427	-0.001	1.053
C5	-1.484	0.708	0.013
H6	-2.345	1.357	0.019
C7	-1.484	-0.708	0.013
H8	-2.345	-1.357	0.019
C9	-0.172	-1.113	-0.012
H10	0.262	-2.099	-0.020
C11	-0.172	1.113	-0.012
H12	0.262	2.099	-0.020
N13	0.621	-0.000	-0.033

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0895	1.0895	1.0931	3.6169	4.6116	3.6169	4.6116	2.4969	2.7663	2.4969	2.7663	1.4423
H2	1.0895		1.7658	1.7735	4.2730	5.3162	3.9698	4.8447	2.6748	2.5468	3.3291	3.7279	2.0803
H3	1.0895	1.7658		1.7735	3.9696	4.8444	4.2730	5.3163	3.3293	3.7282	2.6744	2.5461	2.0802
H4	1.0931	1.7735	1.7735		4.1086	5.0676	4.1084	5.0673	3.0212	3.2008	3.0216	3.2015	2.1072
C5	3.6169	4.2730	3.9696	4.1086		1.0779	1.4158	2.2372	2.2444	3.3062	1.3733	2.2329	2.2220
H6	4.6116	5.3162	4.8444	5.0676	1.0779		2.2372	2.7144	3.2897	4.3293	2.1863	2.7104	3.2623
C7	3.6169	3.9698	4.2730	4.1084	1.4158	2.2372		1.0779	1.3733	2.2329	2.2444	3.3061	2.2220
H8	4.6116	4.8447	5.3163	5.0673	2.2372	2.7144	1.0779		2.1864	2.7104	3.2897	4.3293	3.2623
C9	2.4969	2.6748	3.3293	3.0212	2.2444	3.2897	1.3733	2.1864		1.0778	2.2258	3.2415	1.3671
H10	2.7663	2.5468	3.7282	3.2008	3.3062	4.3293	2.2329	2.7104	1.0778		3.2415	4.1987	2.1300
C11	2.4969	3.3291	2.6744	3.0216	1.3733	2.1863	2.2444	3.2897	2.2258	3.2415		1.0778	1.3671
H12	2.7663	3.7279	2.5461	3.2015	2.2329	2.7104	3.3061	4.3293	3.2415	4.1987	1.0778		2.1300
N13	1.4423	2.0803	2.0802	2.1072	2.2220	3.2623	2.2220	3.2623	1.3671	2.1300	1.3671	2.1300

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.419	C1	N13	C11	125.418
H2	C1	H3	108.264	H2	C1	H4	108.695
H2	C1	N13	109.717	H3	C1	H4	108.696
H3	C1	N13	109.713	H4	C1	N13	111.683
C5	C7	H8	127.038	C5	C7	C9	107.152
C5	C11	H12	130.905	C5	C11	N13	108.354
H6	C5	C7	127.039	H6	C5	C11	125.806
C7	C5	C11	107.151	C7	C9	H10	130.904
C7	C9	N13	108.354	H8	C7	C9	125.806
C9	N13	C11	108.988	H10	C9	N13	120.742
H12	C11	N13	120.740

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

using model chemistry: B3PW91/cc-pVTZ

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	-0.174
2	H	0.096
3	H	0.096
4	H	0.099
5	C	-0.171
6	H	0.106
7	C	-0.171
8	H	0.106
9	C	-0.130
10	H	0.101
11	C	-0.130
12	H	0.101
13	N	0.073

	x	y	z	Total
	2.149	0.000	-0.004	2.149
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	142.332
(<r²>)^1/2	11.930

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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