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	hartrees
Energy at 0K	-727.915174
Energy at 298.15K	-727.921454
Nuclear repulsion energy	292.373254

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3033	33.38
2	A	3135	3018	18.95
3	A	3126	3009	0.29
4	A	3080	2965	12.09
5	A	3058	2944	13.34
6	A	1923	1851	542.48
7	A	1528	1471	5.34
8	A	1509	1453	5.89
9	A	1497	1441	9.73
10	A	1437	1383	18.83
11	A	1406	1354	7.73
12	A	1327	1277	0.55
13	A	1207	1162	524.71
14	A	1181	1137	4.11
15	A	1145	1102	24.89
16	A	1048	1009	72.49
17	A	931	897	109.31
18	A	830	799	0.84
19	A	674	649	18.59
20	A	646	622	100.03
21	A	528	509	4.33
22	A	445	428	15.82
23	A	330	317	6.11
24	A	261	251	0.47
25	A	193	185	0.14
26	A	112	108	0.72
27	A	93	90	0.72

Atom	x (Å)	y (Å)	z (Å)
O1	0.551	0.682	0.000
H2	1.155	-1.094	-0.887
H3	1.156	-1.094	0.887
C4	1.386	-0.500	0.000
H5	3.028	0.581	-0.886
H6	3.490	-0.882	-0.000
H7	3.028	0.581	0.886
C8	2.816	-0.021	-0.000
O9	-1.464	1.604	-0.000
Cl10	-1.480	-1.009	-0.000
C11	-0.767	0.651	0.000

	O1	H2	H3	C4	H5	H6	H7	C8	O9	Cl10	C11
O1		2.0747	2.0747	1.4471	2.6328	3.3288	2.6329	2.3715	2.2163	2.6427	1.3184
H2	2.0747		1.7741	1.0918	2.5122	2.5060	3.0749	2.1668	3.8634	2.7822	2.7437
H3	2.0747	1.7741		1.0918	3.0749	2.5061	2.5121	2.1668	3.8636	2.7825	2.7439
C4	1.4471	1.0918	1.0918		2.1566	2.1382	2.1566	1.5084	3.5427	2.9109	2.4416
H5	2.6328	2.5122	3.0749	2.1566		1.7712	1.7721	1.0919	4.6920	4.8619	3.8979
H6	3.3288	2.5060	2.5061	2.1382	1.7712		1.7712	1.0931	5.5427	4.9716	4.5245
H7	2.6329	3.0749	2.5121	2.1566	1.7721	1.7712		1.0919	4.6922	4.8620	3.8981
C8	2.3715	2.1668	2.1668	1.5084	1.0919	1.0931	1.0919		4.5784	4.4084	3.6456
O9	2.2163	3.8634	3.8636	3.5427	4.6920	5.5427	4.6922	4.5784		2.6125	1.1803
Cl10	2.6427	2.7822	2.7825	2.9109	4.8619	4.9716	4.8620	4.4084	2.6125		1.8069
C11	1.3184	2.7437	2.7439	2.4416	3.8979	4.5245	3.8981	3.6456	1.1803	1.8069

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H2	108.798	O1	C4	H3	108.801
O1	C4	C8	106.709	O1	C11	O9	124.901
O1	C11	Cl10	114.565	H2	C4	H3	108.669
H2	C4	C8	111.884	H3	C4	C8	111.885
C4	O1	C11	123.919	C4	C8	H5	111.061
C4	C8	H6	109.520	C4	C8	H7	111.060
H5	C8	H6	108.316	H5	C8	H7	108.484
H6	C8	H7	108.315	O9	C11	Cl10	120.534

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

using model chemistry: B3PW91/6-311G*

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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Number	Element	Mulliken
1	O	-0.253
2	H	0.255
3	H	0.255
4	C	-0.282
5	H	0.242
6	H	0.234
7	H	0.242
8	C	-0.666
9	O	-0.268
10	Cl	-0.116
11	C	0.356

<r²>	232.074
(<r²>)^1/2	15.234

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

using model chemistry: B3PW91/6-311G*

States and conformations

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