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	hartrees
Energy at 0K	-727.997204
Energy at 298.15K
HF Energy	-727.997204
Nuclear repulsion energy	292.556236

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3167	3024	23.62
2	A	3153	3011	14.92
3	A	3140	2999	1.84
4	A	3088	2949	11.30
5	A	3073	2935	10.91
6	A	1934	1847	602.87
7	A	1519	1451	6.23
8	A	1499	1431	6.60
9	A	1496	1428	8.58
10	A	1442	1377	13.96
11	A	1404	1341	9.53
12	A	1317	1258	1.67
13	A	1231	1176	546.12
14	A	1183	1130	3.98
15	A	1150	1098	25.58
16	A	1057	1009	81.23
17	A	941	898	97.55
18	A	820	783	0.74
19	A	678	648	18.22
20	A	661	631	88.43
21	A	535	511	4.19
22	A	458	438	12.70
23	A	333	318	5.30
24	A	261	249	0.56
25	A	192	183	0.11
26	A	110	105	0.41
27	A	14i	13i	1.06

Atom	x (Å)	y (Å)	z (Å)
O1	0.563	0.661	0.000
H2	1.179	-1.111	-0.887
H3	1.179	-1.111	0.887
C4	1.403	-0.520	0.000
H5	3.037	0.567	-0.886
H6	3.507	-0.892	-0.000
H7	3.037	0.567	0.886
C8	2.833	-0.034	-0.000
O9	-1.423	1.615	-0.000
Cl10	-1.526	-0.986	0.000
C11	-0.755	0.642	-0.000

	O1	H2	H3	C4	H5	H6	H7	C8	O9	Cl10	C11
O1		2.0748	2.0748	1.4491	2.6294	3.3278	2.6294	2.3733	2.2034	2.6601	1.3187
H2	2.0748		1.7743	1.0895	2.5037	2.5011	3.0680	2.1641	3.8713	2.8492	2.7572
H3	2.0748	1.7743		1.0895	3.0680	2.5011	2.5037	2.1641	3.8713	2.8492	2.7572
C4	1.4491	1.0895	1.0895		2.1527	2.1358	2.1527	1.5096	3.5421	2.9663	2.4519
H5	2.6294	2.5037	3.0680	2.1527		1.7697	1.7719	1.0896	4.6663	4.9007	3.8953
H6	3.3278	2.5011	2.5011	2.1358	1.7697		1.7697	1.0910	5.5302	5.0337	4.5298
H7	2.6294	3.0680	2.5037	2.1527	1.7719	1.7697		1.0896	4.6663	4.9007	3.8953
C8	2.3733	2.1641	2.1641	1.5096	1.0896	1.0910	1.0896		4.5637	4.4614	3.6511
O9	2.2034	3.8713	3.8713	3.5421	4.6663	5.5302	4.6663	4.5637		2.6032	1.1797
Cl10	2.6601	2.8492	2.8492	2.9663	4.9007	5.0337	4.9007	4.4614	2.6032		1.8015
C11	1.3187	2.7572	2.7572	2.4519	3.8953	4.5298	3.8953	3.6511	1.1797	1.8015

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H2	108.806	O1	C4	H3	108.806
O1	C4	C8	106.656	O1	C11	O9	123.659
O1	C11	Cl10	116.119	H2	C4	H3	109.031
H2	C4	C8	111.722	H3	C4	C8	111.722
C4	O1	C11	124.651	C4	C8	H5	110.801
C4	C8	H6	109.376	C4	C8	H7	110.801
H5	C8	H6	108.501	H5	C8	H7	108.798
H6	C8	H7	108.501	O9	C11	Cl10	120.222

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

using model chemistry: wB97X-D/TZVP

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	-0.157
2	H	0.150
3	H	0.150
4	C	-0.134
5	H	0.137
6	H	0.128
7	H	0.137
8	C	-0.343
9	O	-0.246
10	Cl	-0.108
11	C	0.287

	x	y	z	Total
	3.418	-2.369	0.000	4.158
CHELPG
AIM
ESP

	x	y	z
x	9.391	-0.045	0.000
y	-0.045	8.537	0.000
z	0.000	0.000	5.650

<r²>	232.087
(<r²>)^1/2	15.234

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

using model chemistry: wB97X-D/TZVP

States and conformations

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