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	hartrees
Energy at 0K	-727.996482
Energy at 298.15K	-728.002676
Nuclear repulsion energy	290.494505

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3037	26.99
2	A	3129	3017	17.23
3	A	3127	3015	0.00
4	A	3080	2969	11.00
5	A	3056	2946	13.23
6	A	1881	1814	564.92
7	A	1519	1465	4.17
8	A	1503	1449	5.93
9	A	1489	1436	8.63
10	A	1432	1380	15.11
11	A	1399	1349	8.25
12	A	1302	1256	1.28
13	A	1197	1154	537.16
14	A	1173	1131	4.05
15	A	1133	1092	21.71
16	A	1029	992	64.94
17	A	920	887	108.15
18	A	823	794	0.80
19	A	663	639	16.15
20	A	636	614	92.13
21	A	523	505	4.81
22	A	440	424	14.47
23	A	326	314	5.47
24	A	255	246	0.44
25	A	189	182	0.09
26	A	112	108	0.71
27	A	74	72	0.72

Atom	x (Å)	y (Å)	z (Å)
O1	0.556	0.676	-0.001
H2	1.175	-1.103	-0.891
H3	1.174	-1.103	0.889
C4	1.404	-0.512	-0.000
H5	3.047	0.582	-0.887
H6	3.513	-0.884	0.001
H7	3.046	0.581	0.889
C8	2.838	-0.021	0.001
O9	-1.463	1.618	0.000
Cl10	-1.503	-1.007	0.000
C11	-0.768	0.649	-0.000

	O1	H2	H3	C4	H5	H6	H7	C8	O9	Cl10	C11
O1		2.0826	2.0827	1.4592	2.6458	3.3422	2.6459	2.3860	2.2280	2.6597	1.3250
H2	2.0826		1.7798	1.0927	2.5186	2.5114	3.0831	2.1751	3.8925	2.8236	2.7637
H3	2.0827	1.7798		1.0927	3.0831	2.5114	2.5186	2.1751	3.8916	2.8221	2.7628
C4	1.4592	1.0927	1.0927		2.1641	2.1409	2.1641	1.5159	3.5714	2.9490	2.4634
H5	2.6458	2.5186	3.0831	2.1641		1.7755	1.7766	1.0934	4.7119	4.9009	3.9182
H6	3.3422	2.5114	2.5114	2.1409	1.7755		1.7755	1.0948	5.5687	5.0169	4.5470
H7	2.6459	3.0831	2.5186	2.1641	1.7766	1.7755		1.0934	4.7113	4.9000	3.9176
C8	2.3860	2.1751	2.1751	1.5159	1.0934	1.0948	1.0934		4.6027	4.4519	3.6685
O9	2.2280	3.8925	3.8916	3.5714	4.7119	5.5687	4.7113	4.6027		2.6256	1.1918
Cl10	2.6597	2.8236	2.8221	2.9490	4.9009	5.0169	4.9000	4.4519	2.6256		1.8122
C11	1.3250	2.7637	2.7628	2.4634	3.9182	4.5470	3.9176	3.6685	1.1918	1.8122

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H2	108.537	O1	C4	H3	108.543
O1	C4	C8	106.625	O1	C11	O9	124.479
O1	C11	Cl10	115.061	H2	C4	H3	109.064
H2	C4	C8	111.969	H3	C4	C8	111.970
C4	O1	C11	124.368	C4	C8	H5	111.033
C4	C8	H6	109.118	C4	C8	H7	111.031
H5	C8	H6	108.465	H5	C8	H7	108.659
H6	C8	H7	108.463	O9	C11	Cl10	120.460

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

using model chemistry: B3LYP/6-31+G**

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	ESP
1	O	-0.289	-0.376
2	H	0.166	0.002
3	H	0.166	0.002
4	C	0.036	0.359
5	H	0.171	0.111
6	H	0.157	0.092
7	H	0.171	0.111
8	C	-0.646	-0.343
9	O	-0.324	-0.452
10	Cl	0.056	-0.183
11	C	0.336	0.676

	x	y	z	Total
	3.539	-2.464	-0.000	4.312
CHELPG
AIM
ESP	3.575	-2.372	-0.000	4.291

	x	y	z
x	9.925	0.016	0.001
y	0.016	9.072	0.002
z	0.001	0.002	5.980

<r²>	235.466
(<r²>)^1/2	15.345

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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