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	hartrees
Energy at 0K	-249.402862
Energy at 298.15K	-249.410720
HF Energy	-249.402862
Nuclear repulsion energy	223.348077

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3213	3168	1.79
2	A	3204	3159	9.79
3	A	3192	3148	6.67
4	A	3183	3138	2.13
5	A	3075	3032	14.74
6	A	3042	2999	24.04
7	A	2974	2932	72.58
8	A	1516	1495	0.70
9	A	1502	1481	25.46
10	A	1482	1461	5.93
11	A	1462	1441	9.48
12	A	1419	1399	15.61
13	A	1390	1370	3.73
14	A	1360	1341	0.10
15	A	1292	1274	40.42
16	A	1268	1250	0.11
17	A	1120	1105	5.19
18	A	1087	1071	24.99
19	A	1084	1068	9.85
20	A	1069	1054	0.09
21	A	1039	1024	7.39
22	A	972	958	9.52
23	A	881	869	0.00
24	A	835	824	0.11
25	A	779	768	0.04
26	A	698	688	104.52
27	A	661	652	6.20
28	A	643	634	0.01
29	A	611	603	0.00
30	A	604	596	7.39
31	A	353	348	0.58
32	A	182	179	2.70
33	A	72	71	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	2.074	0.000	0.026
H2	2.463	-0.887	-0.480
H3	2.463	0.887	-0.479
H4	2.429	-0.000	1.064
C5	-1.492	0.712	0.016
H6	-2.356	1.361	0.022
C7	-1.492	-0.712	0.015
H8	-2.356	-1.361	0.022
C9	-0.173	-1.123	-0.014
H10	0.266	-2.109	-0.023
C11	-0.173	1.123	-0.014
H12	0.266	2.109	-0.023
N13	0.625	0.000	-0.040

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0928	1.0928	1.0968	3.6367	4.6346	3.6367	4.6346	2.5125	2.7787	2.5125	2.7787	1.4507
H2	1.0928		1.7738	1.7807	4.2949	5.3414	3.9902	4.8686	2.6876	2.5557	3.3474	3.7435	2.0880
H3	1.0928	1.7738		1.7807	3.9901	4.8685	4.2949	5.3414	3.3475	3.7436	2.6875	2.5554	2.0879
H4	1.0968	1.7807	1.7807		4.1215	5.0834	4.1213	5.0833	3.0326	3.2110	3.0328	3.2114	2.1153
C5	3.6367	4.2949	3.9901	4.1215		1.0807	1.4232	2.2453	2.2594	3.3242	1.3819	2.2464	2.2342
H6	4.6346	5.3414	4.8685	5.0834	1.0807		2.2453	2.7217	3.3067	4.3497	2.1962	2.7273	3.2776
C7	3.6367	3.9902	4.2949	4.1213	1.4232	2.2453		1.0807	1.3819	2.2464	2.2594	3.3242	2.2342
H8	4.6346	4.8686	5.3414	5.0833	2.2453	2.7217	1.0807		2.1962	2.7273	3.3067	4.3497	3.2776
C9	2.5125	2.6876	3.3475	3.0326	2.2594	3.3067	1.3819	2.1962		1.0801	2.2452	3.2617	1.3777
H10	2.7787	2.5557	3.7436	3.2110	3.3242	4.3497	2.2464	2.7273	1.0801		3.2617	4.2187	2.1397
C11	2.5125	3.3474	2.6875	3.0328	1.3819	2.1962	2.2594	3.3067	2.2452	3.2617		1.0801	1.3777
H12	2.7787	3.7435	2.5554	3.2114	2.2464	2.7273	3.3242	4.3497	3.2617	4.2187	1.0801		2.1397
N13	1.4507	2.0880	2.0879	2.1153	2.2342	3.2776	2.2342	3.2776	1.3777	2.1397	1.3777	2.1397

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.274	C1	N13	C11	125.274
H2	C1	H3	108.470	H2	C1	H4	108.855
H2	C1	N13	109.561	H3	C1	H4	108.855
H3	C1	N13	109.560	H4	C1	N13	111.481
C5	C7	H8	126.946	C5	C7	C9	107.310
C5	C11	H12	131.285	C5	C11	N13	108.093
H6	C5	C7	126.946	H6	C5	C11	125.738
C7	C5	C11	107.309	C7	C9	H10	131.285
C7	C9	N13	108.093	H8	C7	C9	125.738
C9	N13	C11	109.193	H10	C9	N13	120.622
H12	C11	N13	120.621

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

using model chemistry: B97D3/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	-0.173
2	H	0.090
3	H	0.090
4	H	0.093
5	C	-0.140
6	H	0.090
7	C	-0.140
8	H	0.090
9	C	-0.147
10	H	0.084
11	C	-0.147
12	H	0.084
13	N	0.125

	x	y	z	Total
	2.100	0.000	0.003	2.100
CHELPG
AIM
ESP

	x	y	z
x	11.898	-0.000	0.043
y	-0.000	10.225	0.000
z	0.043	0.000	5.979

<r²>	143.810
(<r²>)^1/2	11.992

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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