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	hartrees
Energy at 0K	-728.126401
Energy at 298.15K	-728.132611
HF Energy	-728.126401
Nuclear repulsion energy	291.540190

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3129	3027	23.71
2	A	3110	3009	15.55
3	A	3105	3004	0.17
4	A	3066	2967	9.15
5	A	3044	2945	10.98
6	A	1869	1808	542.87
7	A	1517	1468	4.96
8	A	1498	1450	4.94
9	A	1485	1437	7.28
10	A	1425	1379	10.69
11	A	1401	1356	6.35
12	A	1306	1264	1.49
13	A	1184	1145	495.88
14	A	1175	1136	3.16
15	A	1131	1094	28.03
16	A	1025	992	58.40
17	A	919	889	103.69
18	A	823	796	1.05
19	A	672	650	13.90
20	A	635	614	89.63
21	A	522	505	4.59
22	A	437	423	15.40
23	A	325	315	5.23
24	A	251	243	0.38
25	A	188	182	0.07
26	A	112	109	0.48
27	A	72	70	0.67

Atom	x (Å)	y (Å)	z (Å)
O1	0.553	0.681	0.000
H2	1.164	-1.094	-0.885
H3	1.164	-1.094	0.885
C4	1.395	-0.505	0.000
H5	3.036	0.577	-0.885
H6	3.496	-0.884	-0.000
H7	3.036	0.577	0.885
C8	2.827	-0.023	-0.000
O9	-1.462	1.609	-0.000
Cl10	-1.491	-1.009	-0.000
C11	-0.767	0.652	0.000

	O1	H2	H3	C4	H5	H6	H7	C8	O9	Cl10	C11
O1		2.0762	2.0762	1.4548	2.6386	3.3332	2.6386	2.3808	2.2187	2.6520	1.3202
H2	2.0762		1.7707	1.0882	2.5095	2.5026	3.0709	2.1672	3.8722	2.8004	2.7502
H3	2.0762	1.7707		1.0882	3.0709	2.5026	2.5095	2.1672	3.8722	2.8004	2.7502
C4	1.4548	1.0882	1.0882		2.1560	2.1347	2.1560	1.5113	3.5545	2.9294	2.4520
H5	2.6386	2.5095	3.0709	2.1560		1.7684	1.7694	1.0891	4.6999	4.8780	3.9058
H6	3.3332	2.5026	2.5026	2.1347	1.7684		1.7684	1.0902	5.5497	4.9882	4.5310
H7	2.6386	3.0709	2.5095	2.1560	1.7694	1.7684		1.0891	4.6999	4.8780	3.9058
C8	2.3808	2.1672	2.1672	1.5113	1.0891	1.0902	1.0891		4.5895	4.4292	3.6569
O9	2.2187	3.8722	3.8722	3.5545	4.6999	5.5497	4.6999	4.5895		2.6182	1.1833
Cl10	2.6520	2.8004	2.8004	2.9294	4.8780	4.9882	4.8780	4.4292	2.6182		1.8116
C11	1.3202	2.7502	2.7502	2.4520	3.9058	4.5310	3.9058	3.6569	1.1833	1.8116

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H2	108.606	O1	C4	H3	108.606
O1	C4	C8	106.758	O1	C11	O9	124.721
O1	C11	Cl10	114.827	H2	C4	H3	108.892
H2	C4	C8	111.930	H3	C4	C8	111.930
C4	O1	C11	124.091	C4	C8	H5	110.971
C4	C8	H6	109.219	C4	C8	H7	110.971
H5	C8	H6	108.480	H5	C8	H7	108.652
H6	C8	H7	108.480	O9	C11	Cl10	120.451

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

using model chemistry: B3LYP/aug-cc-pVTZ

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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