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	hartrees
Energy at 0K	-727.884870
Energy at 298.15K	-727.891118
Nuclear repulsion energy	291.949289

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3047	23.34
2	A	3144	3032	13.70
3	A	3135	3024	0.13
4	A	3081	2972	10.88
5	A	3058	2950	11.37
6	A	1882	1816	532.73
7	A	1487	1434	4.73
8	A	1469	1417	3.59
9	A	1454	1403	7.66
10	A	1405	1356	12.78
11	A	1368	1320	7.90
12	A	1290	1244	1.52
13	A	1204	1161	489.07
14	A	1160	1119	2.97
15	A	1130	1090	19.97
16	A	1049	1012	68.88
17	A	923	890	82.73
18	A	814	785	1.40
19	A	671	647	13.05
20	A	648	625	84.61
21	A	526	507	4.56
22	A	449	433	10.40
23	A	326	315	4.87
24	A	251	242	0.34
25	A	191	184	0.05
26	A	116	112	0.41
27	A	77	74	0.69

Atom	x (Å)	y (Å)	z (Å)
O1	-0.550	0.688	-0.000
H2	-1.155	-1.090	0.893
H3	-1.155	-1.090	-0.893
C4	-1.389	-0.497	-0.000
H5	-3.036	0.584	0.892
H6	-3.489	-0.889	-0.000
H7	-3.036	0.584	-0.892
C8	-2.821	-0.018	0.000
O9	1.476	1.602	-0.000
Cl10	1.476	-1.011	-0.000
C11	0.771	0.644	0.000

	O1	H2	H3	C4	H5	H6	H7	C8	O9	Cl10	C11
O1		2.0793	2.0792	1.4516	2.6434	3.3356	2.6432	2.3780	2.2222	2.6441	1.3218
H2	2.0793		1.7851	1.0969	2.5184	2.5076	3.0865	2.1733	3.8682	2.7791	2.7411
H3	2.0792	1.7851		1.0969	3.0865	2.5074	2.5184	2.1733	3.8682	2.7791	2.7413
C4	1.4516	1.0969	1.0969		2.1629	2.1369	2.1629	1.5103	3.5510	2.9104	2.4429
H5	2.6434	2.5184	3.0865	2.1629		1.7807	1.7838	1.0972	4.7102	4.8682	3.9107
H6	3.3356	2.5076	2.5074	2.1369	1.7807		1.7807	1.0982	5.5547	4.9668	4.5280
H7	2.6432	3.0865	2.5184	2.1629	1.7838	1.7807		1.0972	4.7101	4.8681	3.9107
C8	2.3780	2.1733	2.1733	1.5103	1.0972	1.0982	1.0972		4.5916	4.4103	3.6526
O9	2.2222	3.8682	3.8682	3.5510	4.7102	5.5547	4.7101	4.5916		2.6135	1.1889
Cl10	2.6441	2.7791	2.7791	2.9104	4.8682	4.9668	4.8681	4.4103	2.6135		1.7995
C11	1.3218	2.7411	2.7413	2.4429	3.9107	4.5280	3.9107	3.6526	1.1889	1.7995

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H2	108.548	O1	C4	H3	108.545
O1	C4	C8	106.791	O1	C11	O9	124.448
O1	C11	Cl10	114.939	H2	C4	H3	108.922
H2	C4	C8	111.955	H3	C4	C8	111.955
C4	O1	C11	123.416	C4	C8	H5	111.102
C4	C8	H6	108.986	C4	C8	H7	111.098
H5	C8	H6	108.412	H5	C8	H7	108.759
H6	C8	H7	108.406	O9	C11	Cl10	120.613

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

using model chemistry: B3PW91/aug-cc-pVDZ

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	-0.386
2	H	-0.302
3	H	-0.302
4	C	1.066
5	H	-0.113
6	H	-0.093
7	H	-0.113
8	C	0.373
9	O	-0.396
10	Cl	-0.100
11	C	0.365

	x	y	z	Total
	-3.392	-2.300	0.000	4.098
CHELPG
AIM
ESP

	x	y	z
x	10.836	0.032	0.000
y	0.032	9.547	0.000
z	0.000	0.000	6.695

<r²>	232.470
(<r²>)^1/2	15.247

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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