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	hartrees
Energy at 0K	-728.014745
Energy at 298.15K	-728.021061
Nuclear repulsion energy	293.142734

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3165	3028	25.58
2	A	3153	3016	15.03
3	A	3138	3002	1.55
4	A	3088	2954	11.45
5	A	3072	2939	10.78
6	A	1939	1855	561.34
7	A	1522	1456	5.53
8	A	1501	1436	4.81
9	A	1485	1420	8.82
10	A	1435	1373	16.60
11	A	1402	1342	8.26
12	A	1322	1265	0.73
13	A	1224	1171	536.48
14	A	1179	1128	4.15
15	A	1148	1098	24.04
16	A	1059	1013	78.32
17	A	938	897	103.25
18	A	829	793	0.85
19	A	682	652	19.34
20	A	655	627	98.17
21	A	533	510	4.04
22	A	454	434	13.59
23	A	332	318	5.93
24	A	260	249	0.48
25	A	194	185	0.13
26	A	112	107	0.68
27	A	88	84	0.73

Atom	x (Å)	y (Å)	z (Å)
O1	0.549	0.679	-0.000
H2	1.155	-1.093	-0.887
H3	1.155	-1.093	0.886
C4	1.383	-0.499	-0.000
H5	3.019	0.582	-0.886
H6	3.483	-0.879	-0.000
H7	3.019	0.582	0.886
C8	2.811	-0.019	0.000
O9	-1.463	1.598	0.000
Cl10	-1.475	-1.005	0.000
C11	-0.766	0.647	-0.000

	O1	H2	H3	C4	H5	H6	H7	C8	O9	Cl10	C11
O1		2.0717	2.0717	1.4434	2.6257	3.3217	2.6257	2.3669	2.2114	2.6334	1.3157
H2	2.0717		1.7730	1.0907	2.5058	2.4998	3.0691	2.1633	3.8571	2.7775	2.7397
H3	2.0717	1.7730		1.0907	3.0691	2.4998	2.5057	2.1633	3.8571	2.7775	2.7397
C4	1.4434	1.0907	1.0907		2.1521	2.1341	2.1521	1.5068	3.5346	2.9026	2.4358
H5	2.6257	2.5058	3.0691	2.1521		1.7705	1.7713	1.0904	4.6796	4.8481	3.8880
H6	3.3217	2.4998	2.4998	2.1341	1.7705		1.7705	1.0915	5.5308	4.9599	4.5149
H7	2.6257	3.0691	2.5057	2.1521	1.7713	1.7705		1.0904	4.6796	4.8481	3.8880
C8	2.3669	2.1633	2.1633	1.5068	1.0904	1.0915	1.0904		4.5688	4.3983	3.6385
O9	2.2114	3.8571	3.8571	3.5346	4.6796	5.5308	4.6796	4.5688		2.6030	1.1782
Cl10	2.6334	2.7775	2.7775	2.9026	4.8481	4.9599	4.8481	4.3983	2.6030		1.7982
C11	1.3157	2.7397	2.7397	2.4358	3.8880	4.5149	3.8880	3.6385	1.1782	1.7982

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H2	108.882	O1	C4	H3	108.884
O1	C4	C8	106.682	O1	C11	O9	124.842
O1	C11	Cl10	114.606	H2	C4	H3	108.736
H2	C4	C8	111.785	H3	C4	C8	111.785
C4	O1	C11	123.903	C4	C8	H5	110.902
C4	C8	H6	109.401	C4	C8	H7	110.901
H5	C8	H6	108.472	H5	C8	H7	108.626
H6	C8	H7	108.471	O9	C11	Cl10	120.552

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

using model chemistry: mPW1PW91/6-311G**

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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Number	Element	Mulliken
1	O	-0.273
2	H	0.165
3	H	0.165
4	C	-0.100
5	H	0.142
6	H	0.132
7	H	0.142
8	C	-0.344
9	O	-0.274
10	Cl	-0.114
11	C	0.359

	x	y	z	Total
	3.456	-2.130	0.000	4.059
CHELPG
AIM
ESP

	x	y	z
x	9.154	0.119	0.000
y	0.119	8.149	0.000
z	0.000	0.000	5.010

<r²>	230.969
(<r²>)^1/2	15.198

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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