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	hartrees
Energy at 0K	-727.944182
Energy at 298.15K	-727.950466
Nuclear repulsion energy	293.629961

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3031	18.28
2	A	3167	3024	11.30
3	A	3143	3001	3.44
4	A	3088	2949	11.30
5	A	3079	2939	9.51
6	A	1940	1852	488.05
7	A	1518	1449	4.68
8	A	1498	1430	4.96
9	A	1485	1418	6.65
10	A	1426	1361	11.47
11	A	1397	1333	6.24
12	A	1309	1250	1.26
13	A	1236	1180	484.73
14	A	1179	1126	3.62
15	A	1146	1094	26.99
16	A	1063	1015	68.18
17	A	937	895	80.09
18	A	820	783	1.30
19	A	688	657	16.15
20	A	662	632	87.23
21	A	531	507	3.68
22	A	460	439	8.94
23	A	329	315	5.00
24	A	256	244	0.40
25	A	193	184	0.08
26	A	115	109	0.43
27	A	78	75	0.59

Atom	x (Å)	y (Å)	z (Å)
O1	0.547	0.679	0.000
H2	1.150	-1.092	-0.886
H3	1.150	-1.092	0.886
C4	1.376	-0.495	0.000
H5	3.017	0.585	-0.886
H6	3.479	-0.879	0.000
H7	3.017	0.585	0.886
C8	2.808	-0.017	0.000
O9	-1.465	1.594	0.000
Cl10	-1.469	-1.004	-0.000
C11	-0.767	0.642	0.000

	O1	H2	H3	C4	H5	H6	H7	C8	O9	Cl10	C11
O1		2.0698	2.0698	1.4373	2.6257	3.3194	2.6257	2.3656	2.2105	2.6262	1.3147
H2	2.0698		1.7724	1.0922	2.5102	2.5011	3.0729	2.1665	3.8519	2.7661	2.7322
H3	2.0698	1.7724		1.0922	3.0729	2.5011	2.5102	2.1665	3.8519	2.7661	2.7322
C4	1.4373	1.0922	1.0922		2.1553	2.1370	2.1553	1.5099	3.5268	2.8906	2.4262
H5	2.6257	2.5102	3.0729	2.1553		1.7725	1.7724	1.0914	4.6787	4.8412	3.8868
H6	3.3194	2.5011	2.5011	2.1370	1.7725		1.7725	1.0920	5.5274	4.9494	4.5096
H7	2.6257	3.0729	2.5102	2.1553	1.7724	1.7725		1.0914	4.6787	4.8412	3.8868
C8	2.3656	2.1665	2.1665	1.5099	1.0914	1.0920	1.0914		4.5666	4.3900	3.6354
O9	2.2105	3.8519	3.8519	3.5268	4.6787	5.5274	4.6787	4.5666		2.5981	1.1808
Cl10	2.6262	2.7661	2.7661	2.8906	4.8412	4.9494	4.8412	4.3900	2.5981		1.7891
C11	1.3147	2.7322	2.7322	2.4262	3.8868	4.5096	3.8868	3.6354	1.1808	1.7891

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H2	109.065	O1	C4	H3	109.065
O1	C4	C8	106.742	O1	C11	O9	124.611
O1	C11	Cl10	114.725	H2	C4	H3	108.463
H2	C4	C8	111.721	H3	C4	C8	111.721
C4	O1	C11	123.615	C4	C8	H5	110.870
C4	C8	H6	109.379	C4	C8	H7	110.870
H5	C8	H6	108.539	H5	C8	H7	108.579
H6	C8	H7	108.539	O9	C11	Cl10	120.664

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.228
2	H	0.168
3	H	0.168
4	C	-0.099
5	H	0.168
6	H	0.159
7	H	0.168
8	C	-0.462
9	O	-0.281
10	Cl	-0.180
11	C	0.419

	x	y	z	Total
	3.290	-2.041	0.000	3.872
CHELPG
AIM
ESP

	x	y	z
x	9.216	0.044	0.000
y	0.044	8.108	0.000
z	0.000	0.000	5.482

<r²>	229.663
(<r²>)^1/2	15.155

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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