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	hartrees
Energy at 0K	-726.886601
Energy at 298.15K	-726.893002
HF Energy	-725.806392
Nuclear repulsion energy	292.939024

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3209	3039	23.69
2	A	3192	3023	13.11
3	A	3187	3019	0.90
4	A	3126	2961	11.70
5	A	3100	2936	10.34
6	A	1891	1791	470.51
7	A	1559	1477	6.40
8	A	1538	1456	5.51
9	A	1524	1444	9.74
10	A	1465	1387	24.71
11	A	1433	1357	8.26
12	A	1349	1277	0.45
13	A	1217	1152	517.07
14	A	1208	1144	4.09
15	A	1168	1106	28.03
16	A	1074	1018	85.05
17	A	949	899	103.57
18	A	848	803	0.45
19	A	678	642	16.68
20	A	660	625	90.85
21	A	538	510	2.79
22	A	462	438	12.07
23	A	340	322	5.03
24	A	274	260	0.54
25	A	204	194	0.08
26	A	110	105	0.52
27	A	106	100	1.07

Atom	x (Å)	y (Å)	z (Å)
O1	-0.552	0.691	-0.000
H2	-1.150	-1.088	0.888
H3	-1.150	-1.088	-0.888
C4	-1.377	-0.497	-0.000
H5	-3.009	0.589	0.886
H6	-3.483	-0.870	0.000
H7	-3.009	0.590	-0.886
C8	-2.807	-0.013	0.000
O9	1.481	1.595	0.000
Cl10	1.460	-1.012	0.000
C11	0.775	0.640	0.000

	O1	H2	H3	C4	H5	H6	H7	C8	O9	Cl10	C11
O1		2.0765	2.0765	1.4462	2.6135	3.3204	2.6134	2.3616	2.2253	2.6367	1.3281
H2	2.0765		1.7757	1.0905	2.5039	2.5054	3.0687	2.1655	3.8615	2.7584	2.7350
H3	2.0765	1.7757		1.0905	3.0687	2.5054	2.5040	2.1655	3.8618	2.7588	2.7352
C4	1.4462	1.0905	1.0905		2.1516	2.1388	2.1516	1.5097	3.5418	2.8838	2.4336
H5	2.6135	2.5039	3.0687	2.1516		1.7723	1.7723	1.0903	4.6855	4.8295	3.8862
H6	3.3204	2.5054	2.5054	2.1388	1.7723		1.7723	1.0921	5.5424	4.9454	4.5175
H7	2.6134	3.0687	2.5040	2.1516	1.7723	1.7723		1.0903	4.6858	4.8299	3.8864
C8	2.3616	2.1655	2.1655	1.5097	1.0903	1.0921	1.0903		4.5792	4.3827	3.6405
O9	2.2253	3.8615	3.8618	3.5418	4.6855	5.5424	4.6858	4.5792		2.6073	1.1879
Cl10	2.6367	2.7584	2.7588	2.8838	4.8295	4.9454	4.8299	4.3827	2.6073		1.7888
C11	1.3281	2.7350	2.7352	2.4336	3.8862	4.5175	3.8864	3.6405	1.1879	1.7888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H2	109.083	O1	C4	H3	109.078
O1	C4	C8	106.045	O1	C11	O9	124.279
O1	C11	Cl10	114.745	H2	C4	H3	109.006
H2	C4	C8	111.766	H3	C4	C8	111.770
C4	O1	C11	122.559	C4	C8	H5	110.659
C4	C8	H6	109.535	C4	C8	H7	110.661
H5	C8	H6	108.600	H5	C8	H7	108.733
H6	C8	H7	108.599	O9	C11	Cl10	120.976

All results from a given calculation for C₃H₅ClO₂ (Carbonochloridic acid, ethyl ester)

using model chemistry: MP2=FULL/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 C3H5ClO2 (Carbonochloridic acid, ethyl ester)

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

States and conformations

All results from a given calculation for C₃H₅ClO₂ (Carbonochloridic acid, ethyl ester)