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	hartrees
Energy at 0K	-719.461975
Energy at 298.15K	-719.467640
Nuclear repulsion energy	282.227126

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3496	3120	0.04
2	A	3490	3114	0.11
3	A	3417	3050	0.53
4	A	3323	2965	0.08
5	A	3307	2951	1.13
6	A	1922	1716	139.42
7	A	1675	1495	3.72
8	A	1662	1483	4.61
9	A	1631	1456	9.85
10	A	1563	1395	2.99
11	A	1451	1295	30.48
12	A	1349	1204	0.01
13	A	1231	1098	91.81
14	A	1210	1079	6.61
15	A	1188	1060	164.61
16	A	1088	971	65.12
17	A	973	868	57.34
18	A	863	770	1.54
19	A	655	584	61.92
20	A	559	499	12.47
21	A	512	457	1.69
22	A	430	384	3.14
23	A	311	277	4.05
24	A	206	184	0.37
25	A	193	172	1.29
26	A	99	89	0.88
27	A	70	62	0.75

Atom	x (Å)	y (Å)	z (Å)
O1	0.597	0.798	0.000
H2	1.129	-1.069	-0.902
H3	1.129	-1.069	0.902
C4	1.381	-0.472	0.000
H5	3.109	0.543	-0.896
H6	3.503	-0.957	0.000
H7	3.108	0.543	0.896
C8	2.876	-0.052	0.000
O9	-1.561	1.661	0.000
Cl10	-1.471	-1.097	-0.000
C11	-0.800	0.687	0.000

	O1	H2	H3	C4	H5	H6	H7	C8	O9	Cl10	C11
O1		2.1404	2.1404	1.4923	2.6790	3.3954	2.6790	2.4328	2.3239	2.8044	1.4008
H2	2.1404		1.8034	1.1105	2.5529	2.5425	3.1223	2.2135	3.9370	2.7516	2.7599
H3	2.1404	1.8034		1.1105	3.1223	2.5425	2.5529	2.2135	3.9370	2.7515	2.7598
C4	1.4923	1.1105	1.1105		2.1949	2.1775	2.1949	1.5531	3.6335	2.9191	2.4694
H5	2.6790	2.5529	3.1223	2.1949		1.7912	1.7918	1.1004	4.8845	4.9458	4.0123
H6	3.3954	2.5425	2.5425	2.1775	1.7912		1.7912	1.1010	5.7011	4.9760	4.6067
H7	2.6790	3.1223	2.5529	2.1949	1.7918	1.7912		1.1004	4.8844	4.9458	4.0122
C8	2.4328	2.2135	2.2135	1.5531	1.1004	1.1010	1.1004		4.7564	4.4705	3.7495
O9	2.3239	3.9370	3.9370	3.6335	4.8845	5.7011	4.8844	4.7564		2.7593	1.2358
Cl10	2.8044	2.7516	2.7515	2.9191	4.9458	4.9760	4.9458	4.4705	2.7593		1.9063
C11	1.4008	2.7599	2.7598	2.4694	4.0123	4.6067	4.0122	3.7495	1.2358	1.9063

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H2	109.779	O1	C4	H3	109.779
O1	C4	C8	106.024	O1	C11	O9	123.502
O1	C11	Cl10	115.135	H2	C4	H3	108.582
H2	C4	C8	111.326	H3	C4	C8	111.326
C4	O1	C11	117.165	C4	C8	H5	110.455
C4	C8	H6	109.067	C4	C8	H7	110.455
H5	C8	H6	108.910	H5	C8	H7	109.008
H6	C8	H7	108.910	O9	C11	Cl10	121.363

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

using model chemistry: B3LYP/STO-3G

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	-0.141
2	H	0.102
3	H	0.102
4	C	-0.031
5	H	0.091
6	H	0.091
7	H	0.091
8	C	-0.221
9	O	-0.148
10	Cl	-0.199
11	C	0.264

	x	y	z	Total
	3.216	-0.439	0.000	3.246
CHELPG
AIM
ESP

	x	y	z
x	5.411	-0.078	0.000
y	-0.078	4.887	0.000
z	0.000	0.000	2.042

<r²>	241.765
(<r²>)^1/2	15.549

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

using model chemistry: B3LYP/STO-3G

States and conformations

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