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	hartrees
Energy at 0K	-727.543530
Energy at 298.15K	-727.549788
HF Energy	-727.251644
Nuclear repulsion energy	291.266460

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3196	3034	27.25
2	A	3179	3017	15.47
3	A	3175	3013	0.99
4	A	3122	2964	10.62
5	A	3100	2943	10.54
6	A	1900	1803	457.45
7	A	1563	1484	3.66
8	A	1547	1468	5.13
9	A	1535	1457	6.55
10	A	1470	1395	15.25
11	A	1428	1356	10.90
12	A	1330	1262	0.58
13	A	1213	1151	507.39
14	A	1202	1141	4.30
15	A	1160	1101	27.86
16	A	1055	1002	64.39
17	A	940	892	103.37
18	A	842	799	0.65
19	A	666	632	19.67
20	A	646	613	90.30
21	A	531	504	3.55
22	A	447	424	12.55
23	A	331	314	5.66
24	A	267	253	0.56
25	A	195	185	0.14
26	A	109	104	0.81
27	A	83	79	0.69

Atom	x (Å)	y (Å)	z (Å)
O1	-0.558	0.489	-0.370
H2	-1.460	0.119	1.465
H3	-1.160	-1.333	0.479
C4	-1.465	-0.285	0.449
H5	-3.169	0.877	-0.190
H6	-3.571	-0.730	0.451
H7	-2.863	-0.571	-1.171
C8	-2.858	-0.169	-0.156
O9	1.322	1.604	0.123
Cl10	1.624	-0.922	-0.049
C11	0.740	0.548	0.002

	O1	H2	H3	C4	H5	H6	H7	C8	O9	Cl10	C11
O1		2.0783	2.0986	1.4474	2.6466	3.3524	2.6603	2.4022	2.2408	2.6181	1.3512
H2	2.0783		1.7801	1.0937	2.4971	2.4909	3.0644	2.1598	3.4272	3.5895	2.6761
H3	2.0986	1.7801		1.0913	3.0608	2.4846	2.4902	2.1544	3.8619	2.8635	2.7158
C4	1.4474	1.0937	1.0913		2.1594	2.1516	2.1578	1.5228	3.3834	3.1933	2.3994
H5	2.6466	2.4971	3.0608	2.1594		1.7763	1.7758	1.0917	4.5610	5.1219	3.9277
H6	3.3524	2.4909	2.4846	2.1516	1.7763		1.7764	1.0914	5.4311	5.2220	4.5182
H7	2.6603	3.0644	2.4902	2.1578	1.7758	1.7764		1.0916	4.8907	4.6382	3.9504
C8	2.4022	2.1598	2.1544	1.5228	1.0917	1.0914	1.0916		4.5493	4.5463	3.6720
O9	2.2408	3.4272	3.8619	3.3834	4.5610	5.4311	4.8907	4.5493		2.5496	1.2118
Cl10	2.6181	3.5895	2.8635	3.1933	5.1219	5.2220	4.6382	4.5463	2.5496		1.7164
C11	1.3512	2.6761	2.7158	2.3994	3.9277	4.5182	3.9504	3.6720	1.2118	1.7164

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H2	108.950	O1	C4	H3	110.734
O1	C4	C8	107.928	O1	C11	O9	121.826
O1	C11	Cl10	116.681	H2	C4	H3	109.113
H2	C4	C8	110.194	H3	C4	C8	109.909
C4	O1	C11	118.000	C4	C8	H5	110.282
C4	C8	H6	109.683	C4	C8	H7	110.159
H5	C8	H6	108.914	H5	C8	H7	108.847
H6	C8	H7	108.925	O9	C11	Cl10	120.092

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

using model chemistry: B2PLYP/6-31G*

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	-0.477
2	H	0.188
3	H	0.188
4	C	-0.044
5	H	0.183
6	H	0.169
7	H	0.183
8	C	-0.479
9	O	-0.417
10	Cl	-0.059
11	C	0.566

	x	y	z
x	8.602	0.013	0.000
y	0.013	7.842	-0.000
z	0.000	-0.000	4.807

<r²>	233.361
(<r²>)^1/2	15.276

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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