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	hartrees
Energy at 0K	-728.115106
Energy at 298.15K	-728.121329
Nuclear repulsion energy	292.004532

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3126	3022	23.92
2	A	3107	3005	15.69
3	A	3101	2999	0.06
4	A	3061	2960	9.24
5	A	3041	2940	11.11
6	A	1873	1812	540.73
7	A	1519	1469	5.16
8	A	1501	1451	5.20
9	A	1487	1438	7.66
10	A	1426	1379	10.40
11	A	1402	1356	6.06
12	A	1307	1264	1.56
13	A	1186	1147	499.07
14	A	1175	1136	3.15
15	A	1131	1094	26.95
16	A	1027	993	60.13
17	A	921	891	100.95
18	A	824	797	1.09
19	A	674	652	14.11
20	A	640	619	88.10
21	A	524	507	4.64
22	A	442	427	14.18
23	A	327	316	4.99
24	A	252	244	0.40
25	A	189	183	0.04
26	A	112	108	0.47
27	A	75	73	0.72

Atom	x (Å)	y (Å)	z (Å)
O1	0.550	0.677	0.000
H2	1.167	-1.095	-0.886
H3	1.167	-1.095	0.886
C4	1.396	-0.505	0.000
H5	3.037	0.580	-0.884
H6	3.498	-0.880	0.000
H7	3.037	0.580	0.885
C8	2.827	-0.020	0.000
O9	-1.461	1.605	0.000
Cl10	-1.491	-1.004	-0.000
C11	-0.769	0.647	0.000

	O1	H2	H3	C4	H5	H6	H7	C8	O9	Cl10	C11
O1		2.0747	2.0747	1.4536	2.6416	3.3334	2.6416	2.3814	2.2151	2.6437	1.3189
H2	2.0747		1.7711	1.0885	2.5112	2.5030	3.0723	2.1677	3.8704	2.8024	2.7503
H3	2.0747	1.7711		1.0885	3.0723	2.5030	2.5112	2.1677	3.8705	2.8025	2.7503
C4	1.4536	1.0885	1.0885		2.1574	2.1349	2.1574	1.5115	3.5520	2.9294	2.4521
H5	2.6416	2.5112	3.0723	2.1574		1.7678	1.7690	1.0891	4.6979	4.8779	3.9078
H6	3.3334	2.5030	2.5030	2.1349	1.7678		1.7678	1.0904	5.5466	4.9901	4.5312
H7	2.6416	3.0723	2.5112	2.1574	1.7690	1.7678		1.0891	4.6979	4.8779	3.9078
C8	2.3814	2.1677	2.1677	1.5115	1.0891	1.0904	1.0891		4.5860	4.4287	3.6571
O9	2.2151	3.8704	3.8705	3.5520	4.6979	5.5466	4.6979	4.5860		2.6087	1.1820
Cl10	2.6437	2.8024	2.8025	2.9294	4.8779	4.9901	4.8779	4.4287	2.6087		1.8019
C11	1.3189	2.7503	2.7503	2.4521	3.9078	4.5312	3.9078	3.6571	1.1820	1.8019

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H2	108.552	O1	C4	H3	108.552
O1	C4	C8	106.846	O1	C11	O9	124.586
O1	C11	Cl10	114.923	H2	C4	H3	108.893
H2	C4	C8	111.938	H3	C4	C8	111.938
C4	O1	C11	124.291	C4	C8	H5	111.070
C4	C8	H6	109.206	C4	C8	H7	111.070
H5	C8	H6	108.406	H5	C8	H7	108.606
H6	C8	H7	108.406	O9	C11	Cl10	120.491

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	-0.521
2	H	0.189
3	H	0.189
4	C	0.045
5	H	0.155
6	H	0.155
7	H	0.155
8	C	-0.446
9	O	-0.599
10	Cl	-0.202
11	C	0.881

	x	y	z	Total
	3.374	-2.369	0.000	4.122
CHELPG
AIM
ESP

	x	y	z
x	10.811	0.008	0.000
y	0.008	9.540	0.000
z	0.000	0.000	6.689

<r²>	233.250
(<r²>)^1/2	15.273

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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