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	hartrees
Energy at 0K	-727.726341
Energy at 298.15K	-727.718559
HF Energy	-728.003482
Nuclear repulsion energy	291.489828

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	3031	24.51
2	A	3129	3019	14.51
3	A	3115	3006	1.09
4	A	3068	2960	10.35
5	A	3053	2946	10.73
6	A	1913	1846	468.19
7	A	1516	1463	4.17
8	A	1495	1443	5.21
9	A	1484	1432	5.55
10	A	1421	1371	9.85
11	A	1398	1349	5.73
12	A	1301	1255	1.16
13	A	1199	1157	482.91
14	A	1176	1135	3.53
15	A	1133	1093	21.43
16	A	1033	997	58.08
17	A	921	889	95.65
18	A	819	790	0.87
19	A	673	650	15.87
20	A	638	616	92.11
21	A	521	503	3.74
22	A	438	423	13.73
23	A	324	313	5.52
24	A	252	244	0.42
25	A	190	183	0.13
26	A	112	108	0.45
27	A	75	72	0.64

Atom	x (Å)	y (Å)	z (Å)
O1	0.555	0.679	0.000
H2	1.159	-1.100	-0.887
H3	1.159	-1.101	0.888
C4	1.390	-0.506	0.000
H5	3.036	0.579	-0.887
H6	3.498	-0.888	0.000
H7	3.036	0.579	0.888
C8	2.827	-0.024	0.000
O9	-1.459	1.612	0.000
Cl10	-1.492	-1.009	-0.000
C11	-0.765	0.655	0.000

	O1	H2	H3	C4	H5	H6	H7	C8	O9	Cl10	C11
O1		2.0784	2.0784	1.4498	2.6373	3.3344	2.6373	2.3786	2.2197	2.6527	1.3194
H2	2.0784		1.7750	1.0927	2.5186	2.5109	3.0812	2.1746	3.8733	2.7970	2.7511
H3	2.0784	1.7750		1.0927	3.0812	2.5109	2.5186	2.1746	3.8734	2.7971	2.7511
C4	1.4498	1.0927	1.0927		2.1624	2.1428	2.1624	1.5162	3.5503	2.9249	2.4470
H5	2.6373	2.5186	3.0812	2.1624		1.7750	1.7749	1.0929	4.6974	4.8796	3.9037
H6	3.3344	2.5109	2.5109	2.1428	1.7750		1.7750	1.0937	5.5521	4.9915	4.5331
H7	2.6373	3.0812	2.5186	2.1624	1.7749	1.7750		1.0929	4.6974	4.8797	3.9037
C8	2.3786	2.1746	2.1746	1.5162	1.0929	1.0937	1.0929		4.5880	4.4297	3.6551
O9	2.2197	3.8733	3.8734	3.5503	4.6974	5.5521	4.6974	4.5880		2.6212	1.1831
Cl10	2.6527	2.7970	2.7971	2.9249	4.8796	4.9915	4.8797	4.4297	2.6212		1.8154
C11	1.3194	2.7511	2.7511	2.4470	3.9037	4.5331	3.9037	3.6551	1.1831	1.8154

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H2	109.077	O1	C4	H3	109.077
O1	C4	C8	106.978	O1	C11	O9	124.673
O1	C11	Cl10	114.365	H2	C4	H3	108.504
H2	C4	C8	111.574	H3	C4	C8	111.574
C4	O1	C11	124.420	C4	C8	H5	110.774
C4	C8	H6	109.494	C4	C8	H7	110.774
H5	C8	H6	108.582	H5	C8	H7	108.575
H6	C8	H7	108.582	O9	C11	Cl10	120.962

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

using model chemistry: G4

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	-0.196
2	H	0.142
3	H	0.142
4	C	-0.048
5	H	0.142
6	H	0.132
7	H	0.142
8	C	-0.389
9	O	-0.253
10	Cl	-0.207
11	C	0.392

	x	y	z	Total
	3.354	-1.947	0.000	3.878
CHELPG
AIM
ESP

<r²>	232.999
(<r²>)^1/2	15.264

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

using model chemistry: G4

States and conformations

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