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	hartrees
Energy at 0K	-249.249922
Energy at 298.15K	-249.257759
HF Energy	-249.249922
Nuclear repulsion energy	223.232094

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3198	3159	0.69
2	A	3189	3150	4.13
3	A	3178	3140	3.23
4	A	3169	3130	1.71
5	A	3065	3028	9.55
6	A	3032	2996	16.44
7	A	2963	2927	61.13
8	A	1508	1490	0.30
9	A	1497	1479	31.34
10	A	1463	1445	7.07
11	A	1438	1420	10.72
12	A	1400	1383	5.73
13	A	1390	1373	6.56
14	A	1366	1350	0.59
15	A	1292	1277	31.93
16	A	1249	1234	0.07
17	A	1103	1090	4.71
18	A	1077	1064	23.19
19	A	1070	1057	10.87
20	A	1061	1048	0.23
21	A	1029	1017	8.15
22	A	960	948	8.33
23	A	860	850	0.00
24	A	833	823	0.10
25	A	780	770	0.50
26	A	698	690	113.86
27	A	661	653	5.93
28	A	650	642	0.02
29	A	609	601	0.00
30	A	605	597	7.36
31	A	348	344	0.57
32	A	190	187	2.77
33	A	77	76	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	2.075	-0.000	0.028
H2	2.467	-0.889	-0.481
H3	2.467	0.890	-0.480
H4	2.432	-0.000	1.068
C5	-1.495	0.711	0.017
H6	-2.362	1.364	0.023
C7	-1.495	-0.711	0.017
H8	-2.362	-1.364	0.023
C9	-0.173	-1.121	-0.016
H10	0.267	-2.113	-0.026
C11	-0.173	1.121	-0.016
H12	0.267	2.113	-0.026
N13	0.625	0.000	-0.040

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0969	1.0969	1.1003	3.6398	4.6416	3.6398	4.6416	2.5121	2.7810	2.5121	2.7810	1.4512
H2	1.0969		1.7789	1.7864	4.3018	5.3526	3.9972	4.8785	2.6908	2.5580	3.3507	3.7494	2.0923
H3	1.0969	1.7789		1.7864	3.9971	4.8784	4.3018	5.3527	3.3508	3.7496	2.6906	2.5577	2.0923
H4	1.1003	1.7864	1.7864		4.1265	5.0921	4.1264	5.0920	3.0354	3.2163	3.0356	3.2168	2.1194
C5	3.6398	4.3018	3.9971	4.1265		1.0854	1.4215	2.2483	2.2590	3.3283	1.3844	2.2520	2.2368
H6	4.6416	5.3526	4.8784	5.0921	1.0854		2.2483	2.7273	3.3114	4.3587	2.2028	2.7341	3.2843
C7	3.6398	3.9972	4.3018	4.1264	1.4215	2.2483		1.0854	1.3844	2.2520	2.2590	3.3283	2.2368
H8	4.6416	4.8785	5.3527	5.0920	2.2483	2.7273	1.0854		2.2028	2.7341	3.3114	4.3587	3.2843
C9	2.5121	2.6908	3.3508	3.0354	2.2590	3.3114	1.3844	2.2028		1.0851	2.2415	3.2632	1.3761
H10	2.7810	2.5580	3.7496	3.2163	3.3283	4.3587	2.2520	2.7341	1.0851		3.2632	4.2252	2.1428
C11	2.5121	3.3507	2.6906	3.0356	1.3844	2.2028	2.2590	3.3114	2.2415	3.2632		1.0851	1.3761
H12	2.7810	3.7494	2.5577	3.2168	2.2520	2.7341	3.3283	4.3587	3.2632	4.2252	1.0851		2.1428
N13	1.4512	2.0923	2.0923	2.1194	2.2368	3.2843	2.2368	3.2843	1.3761	2.1428	1.3761	2.1428

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.347	C1	N13	C11	125.347
H2	C1	H3	108.370	H2	C1	H4	108.794
H2	C1	N13	109.614	H3	C1	H4	108.794
H3	C1	N13	109.612	H4	C1	N13	111.592
C5	C7	H8	126.978	C5	C7	C9	107.227
C5	C11	H12	131.158	C5	C11	N13	108.242
H6	C5	C7	126.978	H6	C5	C11	125.787
C7	C5	C11	107.227	C7	C9	H10	131.158
C7	C9	N13	108.242	H8	C7	C9	125.787
C9	N13	C11	109.060	H10	C9	N13	120.599
H12	C11	N13	120.599

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.194
2	H	0.098
3	H	0.098
4	H	0.114
5	C	-0.169
6	H	0.112
7	C	-0.169
8	H	0.112
9	C	-0.137
10	H	0.115
11	C	-0.137
12	H	0.115
13	N	0.041

	x	y	z	Total
	2.136	0.000	-0.005	2.136
CHELPG
AIM
ESP

	x	y	z
x	12.155	-0.000	0.072
y	-0.000	10.503	0.000
z	0.072	0.000	6.544

<r²>	144.132
(<r²>)^1/2	12.006

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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