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	hartrees
Energy at 0K	-725.868333
Energy at 298.15K	-725.874881
HF Energy	-725.868333
Nuclear repulsion energy	295.432086

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3277	2964	34.38
2	A	3242	2932	7.06
3	A	3241	2932	35.94
4	A	3217	2910	8.03
5	A	3174	2871	17.45
6	A	2026	1833	740.11
7	A	1646	1489	4.14
8	A	1617	1462	1.51
9	A	1600	1448	6.21
10	A	1561	1413	16.05
11	A	1526	1380	5.79
12	A	1421	1286	2.19
13	A	1330	1203	633.90
14	A	1284	1161	3.90
15	A	1236	1118	48.23
16	A	1125	1018	102.83
17	A	1009	913	80.94
18	A	885	801	0.21
19	A	764	691	26.75
20	A	711	643	89.81
21	A	565	511	5.04
22	A	508	459	7.64
23	A	351	318	5.03
24	A	278	251	0.52
25	A	201	182	0.03
26	A	103	93	0.35
27	A	86	78	0.82

Atom	x (Å)	y (Å)	z (Å)
O1	0.546	0.641	-0.000
H2	1.174	-1.105	-0.878
H3	1.174	-1.105	0.878
C4	1.387	-0.515	0.000
H5	3.013	0.579	-0.879
H6	3.486	-0.869	-0.000
H7	3.013	0.579	0.879
C8	2.813	-0.020	-0.000
O9	-1.418	1.586	-0.000
Cl10	-1.504	-0.970	0.000
C11	-0.753	0.633	-0.000

	O1	H2	H3	C4	H5	H6	H7	C8	O9	Cl10	C11
O1		2.0531	2.0531	1.4302	2.6194	3.3050	2.6194	2.3618	2.1788	2.6071	1.2984
H2	2.0531		1.7569	1.0792	2.4934	2.4844	3.0504	2.1535	3.8377	2.8216	2.7390
H3	2.0531	1.7569		1.0792	3.0504	2.4844	2.4934	2.1535	3.8377	2.8216	2.7390
C4	1.4302	1.0792	1.0792		2.1477	2.1282	2.1477	1.5099	3.5045	2.9267	2.4283
H5	2.6194	2.4934	3.0504	2.1477		1.7586	1.7574	1.0818	4.6273	4.8551	3.8668
H6	3.3050	2.4844	2.4844	2.1282	1.7586		1.7586	1.0832	5.4834	4.9908	4.4964
H7	2.6194	3.0504	2.4934	2.1477	1.7574	1.7586		1.0818	4.6273	4.8551	3.8668
C8	2.3618	2.1535	2.1535	1.5099	1.0818	1.0832	1.0818		4.5252	4.4207	3.6251
O9	2.1788	3.8377	3.8377	3.5045	4.6273	5.4834	4.6273	4.5252		2.5572	1.1623
Cl10	2.6071	2.8216	2.8216	2.9267	4.8551	4.9908	4.8551	4.4207	2.5572		1.7699
C11	1.2984	2.7390	2.7390	2.4283	3.8668	4.4964	3.8668	3.6251	1.1623	1.7699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H2	108.996	O1	C4	H3	108.997
O1	C4	C8	106.862	O1	C11	O9	124.520
O1	C11	Cl10	115.500	H2	C4	H3	108.973
H2	C4	C8	111.470	H3	C4	C8	111.470
C4	O1	C11	125.660	C4	C8	H5	110.841
C4	C8	H6	109.200	C4	C8	H7	110.841
H5	C8	H6	108.634	H5	C8	H7	108.633
H6	C8	H7	108.634	O9	C11	Cl10	119.980

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

using model chemistry: HF/daug-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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Number	Element	Mulliken
1	O	-0.020
2	H	0.600
3	H	0.600
4	C	-0.262
5	H	0.336
6	H	0.272
7	H	0.336
8	C	-1.305
9	O	-1.172
10	Cl	-0.398
11	C	1.014

	x	y	z	Total
	3.330	-2.706	0.000	4.291
CHELPG
AIM
ESP

	x	y	z
x	9.541	-0.003	0.000
y	-0.003	8.638	0.000
z	0.000	0.000	6.353

<r²>	229.659
(<r²>)^1/2	15.155

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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