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	hartrees
Energy at 0K	-727.508816
Energy at 298.15K	-727.514916
Nuclear repulsion energy	289.404651

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3084	3066	16.96
2	A	3078	3060	9.70
3	A	3048	3030	5.73
4	A	2992	2975	9.76
5	A	2990	2972	11.47
6	A	1860	1849	432.75
7	A	1438	1430	3.26
8	A	1421	1413	4.85
9	A	1405	1396	7.56
10	A	1357	1349	12.61
11	A	1324	1316	5.99
12	A	1244	1236	0.83
13	A	1157	1151	449.54
14	A	1116	1110	3.71
15	A	1094	1087	23.25
16	A	1015	1009	55.35
17	A	891	886	82.01
18	A	792	788	1.99
19	A	639	635	11.29
20	A	619	615	81.46
21	A	509	506	3.86
22	A	420	418	15.38
23	A	317	315	5.92
24	A	253	252	0.38
25	A	188	187	0.14
26	A	117	116	0.58
27	A	74	74	0.60

Atom	x (Å)	y (Å)	z (Å)
O1	0.559	0.701	0.000
H2	1.150	-1.101	-0.899
H3	1.150	-1.101	0.899
C4	1.392	-0.499	0.000
H5	3.052	0.584	-0.899
H6	3.507	-0.904	-0.000
H7	3.052	0.584	0.899
C8	2.832	-0.025	0.000
O9	-1.483	1.625	-0.000
Cl10	-1.484	-1.028	-0.000
C11	-0.775	0.659	0.000

	O1	H2	H3	C4	H5	H6	H7	C8	O9	Cl10	C11
O1		2.0983	2.0983	1.4607	2.6519	3.3561	2.6519	2.3857	2.2413	2.6765	1.3345
H2	2.0983		1.7980	1.1086	2.5403	2.5304	3.1120	2.1895	3.8943	2.7835	2.7580
H3	2.0983	1.7980		1.1086	3.1120	2.5304	2.5402	2.1895	3.8944	2.7837	2.7580
C4	1.4607	1.1086	1.1086		2.1754	2.1531	2.1754	1.5155	3.5743	2.9241	2.4566
H5	2.6519	2.5403	3.1120	2.1754		1.7964	1.7974	1.1075	4.7383	4.8961	3.9309
H6	3.3561	2.5304	2.5304	2.1531	1.7964		1.7964	1.1079	5.5938	4.9920	4.5576
H7	2.6519	3.1120	2.5402	2.1754	1.7974	1.7964		1.1075	4.7384	4.8962	3.9309
C8	2.3857	2.1895	2.1895	1.5155	1.1075	1.1079	1.1075		4.6194	4.4304	3.6706
O9	2.2413	3.8943	3.8944	3.5743	4.7383	5.5938	4.7384	4.6194		2.6526	1.1978
Cl10	2.6765	2.7835	2.7837	2.9241	4.8961	4.9920	4.8962	4.4304	2.6526		1.8297
C11	1.3345	2.7580	2.7580	2.4566	3.9309	4.5576	3.9309	3.6706	1.1978	1.8297

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H2	108.737	O1	C4	H3	108.737
O1	C4	C8	106.555	O1	C11	O9	124.434
O1	C11	Cl10	114.621	H2	C4	H3	108.368
H2	C4	C8	112.169	H3	C4	C8	112.169
C4	O1	C11	122.945	C4	C8	H5	111.114
C4	C8	H6	109.329	C4	C8	H7	111.114
H5	C8	H6	108.361	H5	C8	H7	108.479
H6	C8	H7	108.361	O9	C11	Cl10	120.945

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

using model chemistry: PBEPBE/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	0.061
3	H	0.061
4	C	0.049
5	H	0.056
6	H	0.047
7	H	0.056
8	C	-0.061
9	O	-0.133
10	Cl	-0.119
11	C	0.156

	x	y	z	Total
	3.261	-1.801	0.000	3.726
CHELPG
AIM
ESP

	x	y	z
x	9.474	0.041	0.000
y	0.041	8.226	0.000
z	0.000	0.000	5.065

<r²>	235.078
(<r²>)^1/2	15.332

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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