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	hartrees
Energy at 0K	-727.572307
Energy at 298.15K	-727.578419
Nuclear repulsion energy	289.684265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3075	3047	23.52
2	A	3064	3036	13.47
3	A	3046	3018	2.43
4	A	2997	2970	10.79
5	A	2988	2961	9.98
6	A	1860	1843	453.34
7	A	1466	1453	4.65
8	A	1448	1434	6.58
9	A	1433	1420	8.93
10	A	1375	1362	15.69
11	A	1347	1334	6.84
12	A	1266	1254	0.52
13	A	1144	1134	457.85
14	A	1131	1120	3.61
15	A	1098	1088	36.74
16	A	1004	995	51.63
17	A	888	880	107.28
18	A	800	793	1.27
19	A	639	633	13.24
20	A	614	608	95.51
21	A	510	505	4.33
22	A	415	411	20.65
23	A	318	315	6.64
24	A	250	248	0.43
25	A	187	185	0.18
26	A	115	114	0.71
27	A	83	82	0.70

Atom	x (Å)	y (Å)	z (Å)
O1	0.558	0.698	-0.000
H2	1.157	-1.098	-0.894
H3	1.157	-1.097	0.894
C4	1.395	-0.503	0.000
H5	3.047	0.580	-0.893
H6	3.506	-0.894	0.000
H7	3.047	0.580	0.893
C8	2.832	-0.024	0.000
O9	-1.480	1.621	0.000
Cl10	-1.486	-1.026	0.000
C11	-0.772	0.663	-0.000

	O1	H2	H3	C4	H5	H6	H7	C8	O9	Cl10	C11
O1		2.0937	2.0937	1.4647	2.6471	3.3508	2.6473	2.3866	2.2373	2.6742	1.3302
H2	2.0937		1.7883	1.0997	2.5266	2.5209	3.0945	2.1809	3.8923	2.7916	2.7610
H3	2.0937	1.7883		1.0997	3.0946	2.5210	2.5264	2.1809	3.8917	2.7913	2.7607
C4	1.4647	1.0997	1.0997		2.1672	2.1462	2.1672	1.5144	3.5753	2.9287	2.4615
H5	2.6471	2.5266	3.0946	2.1672		1.7834	1.7857	1.0990	4.7308	4.8914	3.9230
H6	3.3508	2.5209	2.5210	2.1462	1.7834		1.7833	1.1003	5.5847	4.9935	4.5526
H7	2.6473	3.0945	2.5264	2.1672	1.7857	1.7833		1.0991	4.7305	4.8912	3.9229
C8	2.3866	2.1809	2.1809	1.5144	1.0990	1.1003	1.0991		4.6159	4.4330	3.6693
O9	2.2373	3.8923	3.8917	3.5753	4.7308	5.5847	4.7305	4.6159		2.6473	1.1913
Cl10	2.6742	2.7916	2.7913	2.9287	4.8914	4.9935	4.8912	4.4330	2.6473		1.8342
C11	1.3302	2.7610	2.7607	2.4615	3.9230	4.5526	3.9229	3.6693	1.1913	1.8342

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H2	108.627	O1	C4	H3	108.629
O1	C4	C8	106.459	O1	C11	O9	124.976
O1	C11	Cl10	114.419	H2	C4	H3	108.790
H2	C4	C8	112.104	H3	C4	C8	112.105
C4	O1	C11	123.380	C4	C8	H5	111.045
C4	C8	H6	109.307	C4	C8	H7	111.041
H5	C8	H6	108.359	H5	C8	H7	108.654
H6	C8	H7	108.354	O9	C11	Cl10	120.606

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

using model chemistry: PBEPBE/6-311G**

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	-0.227
2	H	0.167
3	H	0.167
4	C	-0.117
5	H	0.143
6	H	0.134
7	H	0.143
8	C	-0.348
9	O	-0.225
10	Cl	-0.120
11	C	0.286

	x	y	z	Total
	3.526	-1.825	-0.000	3.970
CHELPG
AIM
ESP

	x	y	z
x	9.911	0.159	-0.000
y	0.159	8.656	0.000
z	-0.000	0.000	5.202

<r²>	235.448
(<r²>)^1/2	15.344

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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