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	hartrees
Energy at 0K	-727.863316
Energy at 298.15K	-727.869562
Nuclear repulsion energy	291.880346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	3050	18.79
2	A	3153	3043	11.23
3	A	3131	3021	4.27
4	A	3073	2966	10.36
5	A	3062	2955	11.74
6	A	1925	1858	522.12
7	A	1488	1436	4.07
8	A	1470	1419	3.64
9	A	1453	1402	7.82
10	A	1409	1360	14.00
11	A	1373	1325	6.92
12	A	1291	1246	1.02
13	A	1218	1175	510.09
14	A	1158	1118	4.21
15	A	1134	1094	22.44
16	A	1056	1020	71.19
17	A	930	897	84.90
18	A	818	790	1.63
19	A	673	650	16.37
20	A	649	626	86.47
21	A	526	507	3.72
22	A	447	432	12.29
23	A	328	316	5.69
24	A	260	251	0.43
25	A	192	185	0.11
26	A	112	108	0.60
27	A	75	73	0.67

Atom	x (Å)	y (Å)	z (Å)
O1	-0.553	0.685	-0.000
H2	-1.153	-1.097	0.893
H3	-1.153	-1.098	-0.892
C4	-1.386	-0.498	0.000
H5	-3.033	0.584	0.892
H6	-3.492	-0.892	0.000
H7	-3.033	0.583	-0.893
C8	-2.819	-0.022	-0.000
O9	1.466	1.607	0.000
Cl10	1.481	-1.011	-0.000
C11	0.769	0.648	0.000

	O1	H2	H3	C4	H5	H6	H7	C8	O9	Cl10	C11
O1		2.0813	2.0813	1.4460	2.6378	3.3353	2.6378	2.3731	2.2205	2.6477	1.3224
H2	2.0813		1.7854	1.1003	2.5223	2.5125	3.0901	2.1744	3.8694	2.7821	2.7452
H3	2.0813	1.7854		1.1002	3.0902	2.5125	2.5223	2.1744	3.8697	2.7814	2.7453
C4	1.4460	1.1003	1.1002		2.1636	2.1433	2.1635	1.5099	3.5449	2.9116	2.4402
H5	2.6378	2.5223	3.0902	2.1636		1.7845	1.7850	1.0998	4.7003	4.8698	3.9059
H6	3.3353	2.5125	2.5125	2.1433	1.7845		1.7844	1.1003	5.5531	4.9742	4.5309
H7	2.6378	3.0901	2.5223	2.1635	1.7850	1.7844		1.0998	4.7005	4.8694	3.9060
C8	2.3731	2.1744	2.1744	1.5099	1.0998	1.1003	1.0998		4.5845	4.4113	3.6494
O9	2.2205	3.8694	3.8697	3.5449	4.7003	5.5531	4.7005	4.5845		2.6184	1.1861
Cl10	2.6477	2.7821	2.7814	2.9116	4.8698	4.9742	4.8694	4.4113	2.6184		1.8054
C11	1.3224	2.7452	2.7453	2.4402	3.9059	4.5309	3.9060	3.6494	1.1861	1.8054

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H2	108.888	O1	C4	H3	108.890
O1	C4	C8	106.783	O1	C11	O9	124.464
O1	C11	Cl10	114.788	H2	C4	H3	108.453
H2	C4	C8	111.870	H3	C4	C8	111.875
C4	O1	C11	123.576	C4	C8	H5	111.034
C4	C8	H6	109.394	C4	C8	H7	111.027
H5	C8	H6	108.414	H5	C8	H7	108.489
H6	C8	H7	108.406	O9	C11	Cl10	120.748

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

using model chemistry: B3PW91/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	-0.221
2	H	0.072
3	H	0.072
4	C	0.046
5	H	0.066
6	H	0.056
7	H	0.066
8	C	-0.086
9	O	-0.169
10	Cl	-0.124
11	C	0.222

	x	y	z	Total
	-3.290	-2.030	0.001	3.865
CHELPG
AIM
ESP

<r²>	232.112
(<r²>)^1/2	15.235

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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