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	hartrees
Energy at 0K	-727.914222
Energy at 298.15K	-727.920510
Nuclear repulsion energy	292.773005

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3191	3026	23.14
2	A	3179	3015	13.83
3	A	3165	3001	3.28
4	A	3111	2951	11.42
5	A	3096	2936	10.81
6	A	1949	1848	511.20
7	A	1546	1466	3.86
8	A	1529	1450	5.61
9	A	1517	1439	8.04
10	A	1456	1381	15.71
11	A	1418	1344	8.40
12	A	1326	1258	0.75
13	A	1246	1181	518.64
14	A	1192	1130	4.55
15	A	1160	1100	26.51
16	A	1069	1013	73.75
17	A	946	897	88.94
18	A	833	790	1.25
19	A	679	644	20.30
20	A	662	628	90.31
21	A	535	508	3.74
22	A	458	434	10.05
23	A	332	315	5.59
24	A	263	250	0.51
25	A	194	184	0.11
26	A	113	107	0.73
27	A	83	79	0.66

Atom	x (Å)	y (Å)	z (Å)
O1	-0.552	0.675	-0.000
H2	-1.156	-1.097	0.888
H3	-1.156	-1.097	-0.887
C4	-1.384	-0.502	0.000
H5	-3.021	0.585	0.887
H6	-3.489	-0.878	0.000
H7	-3.021	0.585	-0.887
C8	-2.814	-0.018	-0.000
O9	1.461	1.604	0.000
Cl10	1.480	-1.004	-0.000
C11	0.767	0.642	0.000

	O1	H2	H3	C4	H5	H6	H7	C8	O9	Cl10	C11
O1		2.0720	2.0720	1.4415	2.6257	3.3228	2.6257	2.3665	2.2167	2.6358	1.3190
H2	2.0720		1.7749	1.0924	2.5111	2.5051	3.0748	2.1678	3.8640	2.7833	2.7402
H3	2.0720	1.7749		1.0924	3.0747	2.5051	2.5110	2.1678	3.8640	2.7833	2.7402
C4	1.4415	1.0924	1.0924		2.1561	2.1384	2.1561	1.5100	3.5393	2.9075	2.4358
H5	2.6257	2.5111	3.0747	2.1561		1.7737	1.7739	1.0923	4.6818	4.8552	3.8911
H6	3.3228	2.5051	2.5051	2.1384	1.7737		1.7737	1.0932	5.5374	4.9704	4.5190
H7	2.6257	3.0748	2.5110	2.1561	1.7739	1.7737		1.0923	4.6818	4.8552	3.8912
C8	2.3665	2.1678	2.1678	1.5100	1.0923	1.0932	1.0923		4.5728	4.4059	3.6414
O9	2.2167	3.8640	3.8640	3.5393	4.6818	5.5374	4.6818	4.5728		2.6074	1.1862
Cl10	2.6358	2.7833	2.7833	2.9075	4.8552	4.9704	4.8552	4.4059	2.6074		1.7935
C11	1.3190	2.7402	2.7402	2.4358	3.8911	4.5190	3.8912	3.6414	1.1862	1.7935

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H2	108.937	O1	C4	H3	108.938
O1	C4	C8	106.576	O1	C11	O9	124.377
O1	C11	Cl10	114.887	H2	C4	H3	108.670
H2	C4	C8	111.818	H3	C4	C8	111.818
C4	O1	C11	123.799	C4	C8	H5	110.881
C4	C8	H6	109.417	C4	C8	H7	110.880
H5	C8	H6	108.503	H5	C8	H7	108.591
H6	C8	H7	108.502	O9	C11	Cl10	120.737

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

using model chemistry: mPW1PW91/6-31G*

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	-0.407
2	H	0.205
3	H	0.205
4	C	-0.112
5	H	0.201
6	H	0.189
7	H	0.201
8	C	-0.539
9	O	-0.378
10	Cl	-0.049
11	C	0.485

	x	y	z	Total
	-3.403	-2.170	0.000	4.036
CHELPG
AIM
ESP

<r²>	231.096
(<r²>)^1/2	15.202

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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