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	hartrees
Energy at 0K	-727.979626
Energy at 298.15K	-727.985916
Nuclear repulsion energy	292.760688

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3044	23.08
2	A	3162	3031	13.55
3	A	3153	3021	0.21
4	A	3098	2969	11.13
5	A	3075	2946	11.23
6	A	1898	1819	548.96
7	A	1496	1433	4.76
8	A	1477	1415	3.40
9	A	1462	1401	7.75
10	A	1415	1356	13.03
11	A	1377	1319	8.91
12	A	1299	1245	1.57
13	A	1220	1170	495.40
14	A	1167	1119	3.00
15	A	1139	1092	20.55
16	A	1063	1018	72.91
17	A	932	893	79.66
18	A	818	784	1.34
19	A	679	651	13.74
20	A	657	630	83.67
21	A	530	508	4.51
22	A	457	438	9.03
23	A	329	316	4.75
24	A	253	243	0.35
25	A	193	185	0.04
26	A	116	111	0.39
27	A	79	75	0.68

Atom	x (Å)	y (Å)	z (Å)
O1	-0.548	0.686	0.000
H2	-1.152	-1.088	0.892
H3	-1.151	-1.088	-0.891
C4	-1.384	-0.495	0.000
H5	-3.028	0.585	0.890
H6	-3.482	-0.886	-0.000
H7	-3.028	0.585	-0.891
C8	-2.814	-0.016	-0.000
O9	1.475	1.596	-0.000
Cl10	1.470	-1.009	-0.000
C11	0.771	0.641	0.000

	O1	H2	H3	C4	H5	H6	H7	C8	O9	Cl10	C11
O1		2.0750	2.0750	1.4470	2.6370	3.3288	2.6369	2.3725	2.2176	2.6351	1.3190
H2	2.0750		1.7825	1.0955	2.5139	2.5035	3.0814	2.1696	3.8592	2.7701	2.7343
H3	2.0750	1.7825		1.0955	3.0814	2.5034	2.5139	2.1696	3.8591	2.7697	2.7342
C4	1.4470	1.0955	1.0955		2.1591	2.1342	2.1591	1.5081	3.5416	2.8999	2.4354
H5	2.6370	2.5139	3.0814	2.1591		1.7786	1.7813	1.0956	4.6996	4.8543	3.9017
H6	3.3288	2.5035	2.5034	2.1342	1.7786		1.7785	1.0966	5.5432	4.9536	4.5183
H7	2.6369	3.0814	2.5139	2.1591	1.7813	1.7785		1.0957	4.6995	4.8541	3.9016
C8	2.3725	2.1696	2.1696	1.5081	1.0956	1.0966	1.0957		4.5816	4.3975	3.6442
O9	2.2176	3.8592	3.8591	3.5416	4.6996	5.5432	4.6995	4.5816		2.6046	1.1867
Cl10	2.6351	2.7701	2.7697	2.8999	4.8543	4.9536	4.8541	4.3975	2.6046		1.7917
C11	1.3190	2.7343	2.7342	2.4354	3.9017	4.5183	3.9016	3.6442	1.1867	1.7917

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H2	108.608	O1	C4	H3	108.608
O1	C4	C8	106.791	O1	C11	O9	124.429
O1	C11	Cl10	114.950	H2	C4	H3	108.895
H2	C4	C8	111.910	H3	C4	C8	111.911
C4	O1	C11	123.333	C4	C8	H5	111.052
C4	C8	H6	109.023	C4	C8	H7	111.047
H5	C8	H6	108.447	H5	C8	H7	108.758
H6	C8	H7	108.441	O9	C11	Cl10	120.622

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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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Number	Element	Mulliken
1	O	-0.408
2	H	-0.276
3	H	-0.277
4	C	1.018
5	H	-0.089
6	H	-0.069
7	H	-0.089
8	C	0.305
9	O	-0.419
10	Cl	-0.102
11	C	0.405

	x	y	z	Total
	-3.367	-2.342	0.000	4.101
CHELPG
AIM
ESP

	x	y	z
x	10.700	0.039	-0.000
y	0.039	9.445	-0.000
z	-0.000	-0.000	6.651

<r²>	231.324
(<r²>)^1/2	15.209

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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