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	hartrees
Energy at 0K	-727.469784
Energy at 298.15K	-727.475877
Nuclear repulsion energy	289.421508

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3095	3044	20.98
2	A	3086	3035	12.32
3	A	3063	3013	4.83
4	A	3012	2962	11.45
5	A	3006	2956	9.39
6	A	1868	1837	408.12
7	A	1492	1467	3.11
8	A	1475	1451	7.23
9	A	1467	1443	7.78
10	A	1397	1374	13.13
11	A	1357	1335	8.32
12	A	1269	1248	0.44
13	A	1164	1145	453.26
14	A	1143	1124	4.02
15	A	1110	1092	24.32
16	A	1016	999	51.11
17	A	897	882	91.02
18	A	804	791	1.70
19	A	637	626	13.83
20	A	621	611	88.12
21	A	513	504	3.96
22	A	421	414	15.45
23	A	319	313	6.02
24	A	257	253	0.40
25	A	188	185	0.16
26	A	115	113	0.67
27	A	78	76	0.62

Atom	x (Å)	y (Å)	z (Å)
O1	0.560	0.695	0.000
H2	1.158	-1.101	-0.895
H3	1.158	-1.101	0.895
C4	1.396	-0.504	-0.000
H5	3.050	0.583	-0.895
H6	3.510	-0.895	0.000
H7	3.050	0.583	0.895
C8	2.835	-0.023	0.000
O9	-1.480	1.626	0.000
Cl10	-1.489	-1.024	-0.000
C11	-0.773	0.657	0.000

	O1	H2	H3	C4	H5	H6	H7	C8	O9	Cl10	C11
O1		2.0940	2.0940	1.4613	2.6479	3.3514	2.6479	2.3859	2.2424	2.6749	1.3340
H2	2.0940		1.7907	1.1023	2.5330	2.5257	3.1017	2.1859	3.8981	2.7949	2.7604
H3	2.0940	1.7907		1.1023	3.1017	2.5257	2.5330	2.1859	3.8981	2.7949	2.7604
C4	1.4613	1.1023	1.1023		2.1721	2.1505	2.1721	1.5179	3.5784	2.9311	2.4598
H5	2.6479	2.5330	3.1017	2.1721		1.7880	1.7893	1.1017	4.7336	4.8973	3.9271
H6	3.3514	2.5257	2.5257	2.1505	1.7880		1.7880	1.1026	5.5909	5.0008	4.5560
H7	2.6479	3.1017	2.5330	2.1721	1.7893	1.7880		1.1017	4.7336	4.8973	3.9271
C8	2.3859	2.1859	2.1859	1.5179	1.1017	1.1026	1.1017		4.6196	4.4386	3.6721
O9	2.2424	3.8981	3.8981	3.5784	4.7336	5.5909	4.7336	4.6196		2.6504	1.1996
Cl10	2.6749	2.7949	2.7949	2.9311	4.8973	5.0008	4.8973	4.4386	2.6504		1.8270
C11	1.3340	2.7604	2.7604	2.4598	3.9271	4.5560	3.9271	3.6721	1.1996	1.8270

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H2	108.731	O1	C4	H3	108.731
O1	C4	C8	106.407	O1	C11	O9	124.434
O1	C11	Cl10	114.712	H2	C4	H3	108.638
H2	C4	C8	112.109	H3	C4	C8	112.110
C4	O1	C11	123.217	C4	C8	H5	111.032
C4	C8	H6	109.279	C4	C8	H7	111.032
H5	C8	H6	108.411	H5	C8	H7	108.601
H6	C8	H7	108.411	O9	C11	Cl10	120.855

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.347
2	H	0.192
3	H	0.192
4	C	-0.106
5	H	0.188
6	H	0.178
7	H	0.188
8	C	-0.505
9	O	-0.335
10	Cl	-0.061
11	C	0.416

	x	y	z	Total
	3.454	-1.865	-0.000	3.925
CHELPG
AIM
ESP

	x	y	z
x	9.220	0.050	0.000
y	0.050	8.136	0.000
z	0.000	0.000	4.951

<r²>	235.276
(<r²>)^1/2	15.339

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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