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	hartrees
Energy at 0K	-727.977088
Energy at 298.15K	-727.983179
HF Energy	-727.977088
Nuclear repulsion energy	290.253085

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3086	3043	31.76
2	A	3069	3026	18.94
3	A	3060	3018	0.09
4	A	3017	2975	11.34
5	A	2998	2956	13.91
6	A	1842	1816	458.89
7	A	1486	1465	3.59
8	A	1469	1449	5.19
9	A	1457	1437	6.62
10	A	1393	1373	10.69
11	A	1370	1351	6.34
12	A	1280	1262	1.21
13	A	1146	1130	3.07
14	A	1141	1125	423.66
15	A	1100	1085	67.25
16	A	998	984	46.81
17	A	890	878	102.47
18	A	810	799	1.24
19	A	649	640	11.56
20	A	611	602	88.65
21	A	511	504	4.25
22	A	411	405	21.64
23	A	319	315	6.15
24	A	247	243	0.37
25	A	187	185	0.10
26	A	109	108	0.39
27	A	69	68	0.76

Atom	x (Å)	y (Å)	z (Å)
O1	0.554	0.695	0.000
H2	1.159	-1.092	-0.889
H3	1.159	-1.092	0.889
C4	1.397	-0.503	0.000
H5	3.047	0.576	-0.888
H6	3.499	-0.893	-0.000
H7	3.047	0.576	0.888
C8	2.833	-0.024	-0.000
O9	-1.476	1.617	-0.000
Cl10	-1.488	-1.021	0.000
C11	-0.772	0.659	0.000

	O1	H2	H3	C4	H5	H6	H7	C8	O9	Cl10	C11
O1		2.0855	2.0855	1.4648	2.6487	3.3451	2.6487	2.3891	2.2296	2.6677	1.3266
H2	2.0855		1.7786	1.0926	2.5186	2.5104	3.0828	2.1751	3.8822	2.7933	2.7543
H3	2.0855	1.7786		1.0926	3.0828	2.5104	2.5186	2.1751	3.8822	2.7933	2.7543
C4	1.4648	1.0926	1.0926		2.1622	2.1373	2.1622	1.5135	3.5704	2.9310	2.4607
H5	2.6487	2.5186	3.0828	2.1622		1.7750	1.7769	1.0932	4.7250	4.8890	3.9214
H6	3.3451	2.5104	2.5104	2.1373	1.7750		1.7750	1.0946	5.5716	4.9879	4.5436
H7	2.6487	3.0828	2.5186	2.1622	1.7769	1.7750		1.0932	4.7250	4.8890	3.9214
C8	2.3891	2.1751	2.1751	1.5135	1.0932	1.0946	1.0932		4.6104	4.4341	3.6687
O9	2.2296	3.8822	3.8822	3.5704	4.7250	5.5716	4.7250	4.6104		2.6385	1.1886
Cl10	2.6677	2.7933	2.7933	2.9310	4.8890	4.9879	4.8890	4.4341	2.6385		1.8270
C11	1.3266	2.7543	2.7543	2.4607	3.9214	4.5436	3.9214	3.6687	1.1886	1.8270

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H2	108.615	O1	C4	H3	108.615
O1	C4	C8	106.884	O1	C11	O9	123.772
O1	C11	Cl10	115.718	H2	C4	H3	108.786
H2	C4	C8	111.914	H3	C4	C8	111.914
C4	O1	C11	124.630	C4	C8	H5	110.898
C4	C8	H6	109.411	C4	C8	H7	110.898
H5	C8	H6	108.453	H5	C8	H7	108.658
H6	C8	H7	108.453	O9	C11	Cl10	120.510

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

using model chemistry: B97D3/cc-pVTZ

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	-0.145
2	H	0.097
3	H	0.097
4	C	0.027
5	H	0.096
6	H	0.088
7	H	0.096
8	C	-0.245
9	O	-0.202
10	Cl	-0.162
11	C	0.253

	x	y	z	Total
	3.414	-1.983	0.000	3.949
CHELPG
AIM
ESP

	x	y	z
x	10.461	0.040	0.000
y	0.040	9.070	0.000
z	0.000	0.000	5.948

<r²>	234.629
(<r²>)^1/2	15.318

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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