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	hartrees
Energy at 0K	-725.867072
Energy at 298.15K	-725.873635
HF Energy	-725.867072
Nuclear repulsion energy	295.662986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3279	2972	37.18
2	A	3245	2941	6.35
3	A	3244	2940	36.76
4	A	3219	2918	9.00
5	A	3177	2880	17.91
6	A	2030	1840	737.38
7	A	1647	1493	4.11
8	A	1617	1465	1.49
9	A	1600	1451	6.09
10	A	1562	1416	16.58
11	A	1527	1384	5.64
12	A	1422	1289	2.16
13	A	1331	1206	641.48
14	A	1284	1164	4.01
15	A	1237	1121	50.40
16	A	1127	1021	104.56
17	A	1010	916	79.97
18	A	885	802	0.15
19	A	767	695	28.20
20	A	714	647	87.65
21	A	567	514	4.75
22	A	509	462	7.66
23	A	352	319	4.92
24	A	279	253	0.53
25	A	202	183	0.04
26	A	103	93	0.31
27	A	86	78	0.82

Atom	x (Å)	y (Å)	z (Å)
O1	0.560	0.623	0.000
H2	1.195	-1.123	-0.878
H3	1.195	-1.123	0.878
C4	1.409	-0.537	0.000
H5	3.024	0.570	-0.878
H6	3.513	-0.871	-0.000
H7	3.024	0.570	0.878
C8	2.830	-0.030	-0.000
O9	-1.382	1.591	-0.000
Cl10	-1.550	-0.946	0.000
C11	-0.742	0.624	-0.000

	O1	H2	H3	C4	H5	H6	H7	C8	O9	Cl10	C11
O1		2.0555	2.0555	1.4382	2.6163	3.3098	2.6163	2.3628	2.1692	2.6296	1.3016
H2	2.0555		1.7567	1.0773	2.4921	2.4914	3.0490	2.1541	3.8442	2.8880	2.7523
H3	2.0555	1.7567		1.0773	3.0490	2.4914	2.4921	2.1541	3.8442	2.8880	2.7523
C4	1.4382	1.0773	1.0773		2.1458	2.1301	2.1458	1.5091	3.5097	2.9874	2.4443
H5	2.6163	2.4921	3.0490	2.1458		1.7573	1.7565	1.0812	4.6064	4.8980	3.8669
H6	3.3098	2.4914	2.4914	2.1301	1.7573		1.7573	1.0831	5.4789	5.0637	4.5097
H7	2.6163	3.0490	2.4921	2.1458	1.7565	1.7573		1.0812	4.6064	4.8980	3.8669
C8	2.3628	2.1541	2.1541	1.5091	1.0812	1.0831	1.0812		4.5131	4.4753	3.6315
O9	2.1692	3.8442	3.8442	3.5097	4.6064	5.4789	4.6064	4.5131		2.5427	1.1597
Cl10	2.6296	2.8880	2.8880	2.9874	4.8980	5.0637	4.8980	4.4753	2.5427		1.7657
C11	1.3016	2.7523	2.7523	2.4443	3.8669	4.5097	3.8669	3.6315	1.1597	1.7657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H2	108.758	O1	C4	H3	108.758
O1	C4	C8	106.558	O1	C11	O9	123.503
O1	C11	Cl10	117.224	H2	C4	H3	109.247
H2	C4	C8	111.705	H3	C4	C8	111.705
C4	O1	C11	126.222	C4	C8	H5	110.790
C4	C8	H6	109.422	C4	C8	H7	110.790
H5	C8	H6	108.571	H5	C8	H7	108.636
H6	C8	H7	108.571	O9	C11	Cl10	119.273

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

using model chemistry: HF/Def2TZVPP

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	-0.313
2	H	0.076
3	H	0.076
4	C	0.112
5	H	0.068
6	H	0.057
7	H	0.068
8	C	-0.157
9	O	-0.356
10	Cl	-0.115
11	C	0.483

	x	y	z	Total
	3.309	-2.744	0.000	4.299
CHELPG
AIM
ESP

	x	y	z
x	8.941	-0.029	0.000
y	-0.029	8.112	0.000
z	0.000	0.000	5.755

<r²>	229.366
(<r²>)^1/2	15.145

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

using model chemistry: HF/Def2TZVPP

States and conformations

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