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	hartrees
Energy at 0K	-727.875809
Energy at 298.15K	-727.881997
HF Energy	-727.875809
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3186	3022	25.24
2	A	3175	3011	15.34
3	A	3160	2997	3.64
4	A	3104	2944	12.02
5	A	3091	2931	11.41
6	A	1961	1860	527.88
7	A	1542	1462	3.96
8	A	1525	1447	6.32
9	A	1524	1445	7.93
10	A	1460	1385	15.33
11	A	1418	1345	8.37
12	A	1324	1256	1.09
13	A	1257	1192	533.70
14	A	1193	1131	4.65
15	A	1161	1101	30.14
16	A	1068	1013	76.71
17	A	948	899	87.49
18	A	825	783	0.93
19	A	677	642	22.08
20	A	666	631	89.81
21	A	536	509	3.72
22	A	462	438	8.91
23	A	334	316	5.50
24	A	263	249	0.58
25	A	194	184	0.11
26	A	107	102	0.41
27	A	33	31	1.03

Atom	x (Å)	y (Å)	z (Å)
O1	0.565	0.658	0.000
H2	1.177	-1.114	-0.890
H3	1.177	-1.114	0.890
C4	1.403	-0.522	0.000
H5	3.036	0.575	-0.888
H6	3.516	-0.886	-0.000
H7	3.036	0.575	0.888
C8	2.835	-0.029	-0.000
O9	-1.429	1.617	-0.000
Cl10	-1.525	-0.986	0.000
C11	-0.757	0.640	-0.000

	O1	H2	H3	C4	H5	H6	H7	C8	O9	Cl10	C11
O1		2.0753	2.0753	1.4479	2.6277	3.3307	2.6277	2.3719	2.2123	2.6588	1.3217
H2	2.0753		1.7794	1.0924	2.5122	2.5132	3.0777	2.1721	3.8785	2.8472	2.7585
H3	2.0753	1.7794		1.0924	3.0777	2.5132	2.5122	2.1721	3.8785	2.8472	2.7585
C4	1.4479	1.0924	1.0924		2.1585	2.1437	2.1585	1.5140	3.5495	2.9647	2.4533
H5	2.6277	2.5122	3.0777	2.1585		1.7755	1.7766	1.0930	4.6704	4.9020	3.8964
H6	3.3307	2.5132	2.5132	2.1437	1.7755		1.7755	1.0943	5.5422	5.0418	4.5373
H7	2.6277	3.0777	2.5122	2.1585	1.7766	1.7755		1.0930	4.6704	4.9020	3.8964
C8	2.3719	2.1721	2.1721	1.5140	1.0930	1.0943	1.0930		4.5706	4.4634	3.6536
O9	2.2123	3.8785	3.8785	3.5495	4.6704	5.5422	4.6704	4.5706		2.6054	1.1858
Cl10	2.6588	2.8472	2.8472	2.9647	4.9020	5.0418	4.9020	4.4634	2.6054		1.7988
C11	1.3217	2.7585	2.7585	2.4533	3.8964	4.5373	3.8964	3.6536	1.1858	1.7988

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H2	108.759	O1	C4	H3	108.759
O1	C4	C8	106.395	O1	C11	O9	123.755
O1	C11	Cl10	116.032	H2	C4	H3	109.064
H2	C4	C8	111.874	H3	C4	C8	111.874
C4	O1	C11	124.638	C4	C8	H5	110.747
C4	C8	H6	109.496	C4	C8	H7	110.747
H5	C8	H6	108.533	H5	C8	H7	108.725
H6	C8	H7	108.533	O9	C11	Cl10	120.213

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

using model chemistry: wB97X-D/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	-0.411
2	H	0.197
3	H	0.197
4	C	-0.092
5	H	0.195
6	H	0.183
7	H	0.195
8	C	-0.519
9	O	-0.381
10	Cl	-0.057
11	C	0.494

	x	y	z	Total
	3.435	-2.206	0.000	4.082
CHELPG
AIM
ESP

	x	y	z
x	8.469	0.037	0.000
y	0.037	7.728	0.000
z	0.000	0.000	4.863

<r²>	231.880
(<r²>)^1/2	15.228

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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