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	hartrees
Energy at 0K	-724.300147
Energy at 298.15K	-724.306128
Nuclear repulsion energy	284.030328

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3065	14.58
2	A	3146	3035	2.15
3	A	3143	3033	9.97
4	A	3111	3002	2.13
5	A	3075	2967	6.03
6	A	1913	1846	414.45
7	A	1571	1516	5.88
8	A	1554	1499	12.70
9	A	1551	1497	9.24
10	A	1470	1419	12.19
11	A	1405	1356	14.17
12	A	1317	1271	0.01
13	A	1177	1136	5.92
14	A	1143	1102	177.83
15	A	1142	1102	275.63
16	A	1004	969	26.61
17	A	877	847	161.30
18	A	850	820	2.31
19	A	623	601	21.01
20	A	585	565	122.97
21	A	482	465	5.54
22	A	366	353	33.77
23	A	304	293	11.54
24	A	247	238	0.66
25	A	186	179	0.98
26	A	103	100	2.03
27	A	71	69	1.29

Atom	x (Å)	y (Å)	z (Å)
O1	-0.583	0.728	-0.001
H2	-1.143	-1.102	0.890
H3	-1.144	-1.102	-0.892
C4	-1.400	-0.529	-0.001
H5	-3.045	0.550	0.890
H6	-3.513	-0.920	0.000
H7	-3.046	0.551	-0.888
C8	-2.846	-0.052	0.001
O9	1.481	1.689	0.000
Cl10	1.512	-1.077	0.000
C11	0.745	0.748	-0.000

	O1	H2	H3	C4	H5	H6	H7	C8	O9	Cl10	C11
O1		2.1115	2.1114	1.4991	2.6252	3.3619	2.6248	2.3938	2.2763	2.7654	1.3279
H2	2.1115		1.7825	1.0905	2.5199	2.5381	3.0856	2.1895	3.9328	2.8003	2.7895
H3	2.1114	1.7825		1.0904	3.0856	2.5379	2.5201	2.1895	3.9336	2.8021	2.7903
C4	1.4991	1.0905	1.0904		2.1597	2.1486	2.1597	1.5220	3.6355	2.9634	2.4963
H5	2.6252	2.5199	3.0856	2.1597		1.7808	1.7786	1.0928	4.7517	4.9206	3.8988
H6	3.3619	2.5381	2.5379	2.1486	1.7808		1.7808	1.0947	5.6342	5.0273	4.5730
H7	2.6248	3.0856	2.5201	2.1597	1.7786	1.7808		1.0928	4.7520	4.9216	3.8992
C8	2.3938	2.1895	2.1895	1.5220	1.0928	1.0947	1.0928		4.6638	4.4767	3.6788
O9	2.2763	3.9328	3.9336	3.6355	4.7517	5.6342	4.7520	4.6638		2.7663	1.1943
Cl10	2.7654	2.8003	2.8021	2.9634	4.9206	5.0273	4.9216	4.4767	2.7663		1.9801
C11	1.3279	2.7895	2.7903	2.4963	3.8988	4.5730	3.8992	3.6788	1.1943	1.9801

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H2	108.211	O1	C4	H3	108.206
O1	C4	C8	104.805	O1	C11	O9	128.901
O1	C11	Cl10	111.928	H2	C4	H3	109.636
H2	C4	C8	112.839	H3	C4	C8	112.842
C4	O1	C11	123.907	C4	C8	H5	110.290
C4	C8	H6	109.310	C4	C8	H7	110.288
H5	C8	H6	108.997	H5	C8	H7	108.934
H6	C8	H7	108.994	O9	C11	Cl10	119.170

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

using model chemistry: B3LYP/3-21G

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	ESP
1	O	-0.483	-0.331
2	H	0.246	0.050
3	H	0.246	0.050
4	C	-0.164	0.291
5	H	0.223	0.147
6	H	0.210	0.139
7	H	0.223	0.147
8	C	-0.576	-0.475
9	O	-0.387	-0.366
10	Cl	-0.141	-0.314
11	C	0.604	0.663

	x	y	z	Total
	-4.219	-1.179	-0.001	4.381
CHELPG
AIM
ESP	-4.230	-1.106	-0.001	4.372

	x	y	z
x	8.282	-0.267	0.000
y	-0.267	7.669	0.001
z	0.000	0.001	3.996

<r²>	242.171
(<r²>)^1/2	15.562

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

using model chemistry: B3LYP/3-21G

States and conformations

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