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	hartrees
Energy at 0K	-727.915681
Energy at 298.15K	-727.921708
Nuclear repulsion energy	286.884481

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3043	3048	15.75
2	A	2983	2988	9.95
3	A	2970	2975	13.22
4	A	1832	1835	420.64
5	A	1447	1449	2.61
6	A	1430	1433	4.55
7	A	1365	1368	9.33
8	A	1337	1339	8.16
9	A	1124	1126	408.29
10	A	1081	1083	71.38
11	A	986	988	40.41
12	A	876	877	99.36
13	A	597	598	83.33
14	A	497	498	4.12
15	A	397	398	20.70
16	A	311	311	6.76
17	A	185	185	0.22
18	A	3057	3062	28.86
19	A	3032	3037	1.42
20	A	1416	1418	6.06
21	A	1246	1248	0.80
22	A	1120	1122	3.54
23	A	798	800	1.31
24	A	627	628	11.47
25	A	254	254	0.45
26	A	112	112	0.58
27	A	78	78	0.70

Atom	x (Å)	y (Å)	z (Å)
O1	0.569	0.702	0.000
H2	1.163	-1.111	-0.899
H3	1.163	-1.110	0.901
C4	1.408	-0.514	0.000
H5	3.075	0.572	-0.900
H6	3.531	-0.916	-0.000
H7	3.076	0.573	0.898
C8	2.856	-0.036	-0.000
O9	-1.472	1.647	-0.000
Cl10	-1.515	-1.032	-0.000
C11	-0.771	0.675	0.000

	O1	H2	H3	C4	H5	H6	H7	C8	O9	Cl10	C11
O1		2.1084	2.1083	1.4772	2.6658	3.3745	2.6657	2.4029	2.2499	2.7110	1.3402
H2	2.1084		1.7995	1.1070	2.5474	2.5407	3.1186	2.1978	3.9185	2.8252	2.7809
H3	2.1083	1.7995		1.1070	3.1186	2.5406	2.5474	2.1978	3.9188	2.8264	2.7814
C4	1.4772	1.1070	1.1070		2.1836	2.1602	2.1836	1.5246	3.6011	2.9686	2.4822
H5	2.6658	2.5474	3.1186	2.1836		1.7973	1.7983	1.1077	4.7588	4.9446	3.9510
H6	3.3745	2.5407	2.5406	2.1602	1.7973		1.7973	1.1086	5.6214	5.0469	4.5862
H7	2.6657	3.1186	2.5474	2.1836	1.7983	1.7973		1.1077	4.7591	4.9453	3.9513
C8	2.4029	2.1978	2.1978	1.5246	1.1077	1.1086	1.1077		4.6442	4.4828	3.6958
O9	2.2499	3.9185	3.9188	3.6011	4.7588	5.6214	4.7591	4.6442		2.6793	1.1988
Cl10	2.7110	2.8252	2.8264	2.9686	4.9446	5.0469	4.9453	4.4828	2.6793		1.8622
C11	1.3402	2.7809	2.7814	2.4822	3.9510	4.5862	3.9513	3.6958	1.1988	1.8622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H2	108.506	O1	C4	H3	108.499
O1	C4	C8	106.349	O1	C11	O9	124.694
O1	C11	Cl10	114.694	H2	C4	H3	108.746
H2	C4	C8	112.296	H3	C4	C8	112.297
C4	O1	C11	123.469	C4	C8	H5	111.119
C4	C8	H6	109.230	C4	C8	H7	111.116
H5	C8	H6	108.383	H5	C8	H7	108.536
H6	C8	H7	108.376	O9	C11	Cl10	120.612

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

using model chemistry: BLYP/cc-pVDZ

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	-0.173
2	H	0.037
3	H	0.037
4	C	0.111
5	H	0.031
6	H	0.021
7	H	0.031
8	C	0.013
9	O	-0.121
10	Cl	-0.134
11	C	0.149

	x	y	z	Total
	3.325	-1.742	0.000	3.754
CHELPG
AIM
ESP

	x	y	z
x	9.599	0.057	0.002
y	0.057	8.357	-0.012
z	0.002	-0.012	5.076

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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