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	hartrees
Energy at 0K	-248.783221
Energy at 298.15K	-248.791146
HF Energy	-247.895692
Nuclear repulsion energy	223.453455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3297	3133	1.34
2	A	3287	3124	4.57
3	A	3276	3113	2.37
4	A	3267	3104	1.23
5	A	3193	3034	9.29
6	A	3169	3011	16.53
7	A	3081	2928	48.99
8	A	1561	1483	37.23
9	A	1545	1468	2.00
10	A	1542	1465	7.23
11	A	1509	1434	12.19
12	A	1468	1395	13.46
13	A	1454	1381	0.17
14	A	1441	1369	6.17
15	A	1334	1267	33.55
16	A	1290	1226	0.13
17	A	1160	1103	6.82
18	A	1116	1060	6.04
19	A	1113	1058	18.13
20	A	1101	1046	2.39
21	A	1069	1015	12.22
22	A	986	937	5.05
23	A	880	837	0.00
24	A	793	754	0.18
25	A	763	725	0.10
26	A	705	670	119.52
27	A	677	643	6.30
28	A	634	602	0.01
29	A	605	575	4.29
30	A	581	552	0.01
31	A	355	337	0.54
32	A	186	176	3.68
33	A	104	98	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	2.073	-0.000	0.031
H2	2.458	-0.886	-0.476
H3	2.458	0.888	-0.474
H4	2.415	-0.001	1.070
C5	-1.495	0.710	0.018
H6	-2.357	1.362	0.026
C7	-1.495	-0.710	0.018
H8	-2.357	-1.362	0.026
C9	-0.169	-1.120	-0.016
H10	0.272	-2.108	-0.028
C11	-0.169	1.121	-0.016
H12	0.272	2.108	-0.028
N13	0.623	0.000	-0.046

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0916	1.0916	1.0939	3.6375	4.6342	3.6375	4.6342	2.5065	2.7729	2.5065	2.7729	1.4515
H2	1.0916		1.7739	1.7824	4.2916	5.3377	3.9877	4.8644	2.6773	2.5443	3.3378	3.7343	2.0826
H3	1.0916	1.7739		1.7824	3.9872	4.8637	4.2915	5.3377	3.3379	3.7349	2.6766	2.5430	2.0824
H4	1.0939	1.7824	1.7824		4.1107	5.0713	4.1103	5.0707	3.0182	3.1993	3.0190	3.2008	2.1110
C5	3.6375	4.2916	3.9872	4.1107		1.0810	1.4192	2.2438	2.2602	3.3255	1.3886	2.2532	2.2348
H6	4.6342	5.3377	4.8637	5.0713	1.0810		2.2438	2.7240	3.3093	4.3531	2.2016	2.7327	3.2774
C7	3.6375	3.9877	4.2915	4.1103	1.4192	2.2438		1.0810	1.3886	2.2532	2.2602	3.3255	2.2348
H8	4.6342	4.8644	5.3377	5.0707	2.2438	2.7240	1.0810		2.2016	2.7327	3.3093	4.3531	3.2774
C9	2.5065	2.6773	3.3379	3.0182	2.2602	3.3093	1.3886	2.2016		1.0810	2.2410	3.2580	1.3726
H10	2.7729	2.5443	3.7349	3.1993	3.3255	4.3531	2.2532	2.7327	1.0810		3.2580	4.2150	2.1367
C11	2.5065	3.3378	2.6766	3.0190	1.3886	2.2016	2.2602	3.3093	2.2410	3.2580		1.0810	1.3726
H12	2.7729	3.7343	2.5430	3.2008	2.2532	2.7327	3.3255	4.3531	3.2580	4.2150	1.0810		2.1367
N13	1.4515	2.0826	2.0824	2.1110	2.2348	3.2774	2.2348	3.2774	1.3726	2.1367	1.3726	2.1367

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.110	C1	N13	C11	125.111
H2	C1	H3	108.687	H2	C1	H4	109.283
H2	C1	N13	109.135	H3	C1	H4	109.284
H3	C1	N13	109.121	H4	C1	N13	111.288
C5	C7	H8	127.118	C5	C7	C9	107.211
C5	C11	H12	131.277	C5	C11	N13	108.065
H6	C5	C7	127.118	H6	C5	C11	125.662
C7	C5	C11	107.212	C7	C9	H10	131.272
C7	C9	N13	108.066	H8	C7	C9	125.662
C9	N13	C11	109.440	H10	C9	N13	120.661
H12	C11	N13	120.657

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

using model chemistry: MP2/6-311G**

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

using model chemistry: MP2/6-311G**

States and conformations

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