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	hartrees
Energy at 0K	-727.977305
Energy at 298.15K	-727.983499
Nuclear repulsion energy	290.584081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3032	30.63
2	A	3141	3016	16.71
3	A	3135	3011	0.42
4	A	3089	2967	10.87
5	A	3069	2947	11.74
6	A	1919	1842	485.63
7	A	1542	1481	3.46
8	A	1525	1465	5.59
9	A	1514	1454	6.54
10	A	1450	1393	12.83
11	A	1414	1358	9.28
12	A	1316	1264	0.71
13	A	1206	1158	513.26
14	A	1186	1139	4.27
15	A	1145	1100	23.48
16	A	1038	997	61.19
17	A	928	892	104.13
18	A	830	797	0.83
19	A	663	637	19.66
20	A	639	614	93.80
21	A	525	504	3.98
22	A	437	420	14.47
23	A	326	313	5.96
24	A	260	250	0.52
25	A	191	183	0.17
26	A	111	106	0.67
27	A	77	74	0.74

Atom	x (Å)	y (Å)	z (Å)
O1	-0.559	0.678	-0.000
H2	-1.166	-1.104	0.889
H3	-1.166	-1.104	-0.889
C4	-1.397	-0.511	-0.000
H5	-3.042	0.578	0.888
H6	-3.508	-0.888	0.000
H7	-3.042	0.578	-0.888
C8	-2.834	-0.025	0.000
O9	1.459	1.621	0.000
Cl10	1.501	-1.010	0.000
C11	0.766	0.654	0.000

	O1	H2	H3	C4	H5	H6	H7	C8	O9	Cl10	C11
O1		2.0817	2.0817	1.4547	2.6395	3.3391	2.6395	2.3811	2.2268	2.6630	1.3247
H2	2.0817		1.7774	1.0931	2.5200	2.5142	3.0836	2.1760	3.8860	2.8126	2.7590
H3	2.0817	1.7774		1.0931	3.0836	2.5142	2.5200	2.1760	3.8860	2.8126	2.7590
C4	1.4547	1.0931	1.0931		2.1639	2.1442	2.1639	1.5166	3.5635	2.9406	2.4567
H5	2.6395	2.5200	3.0836	2.1639		1.7766	1.7767	1.0940	4.7047	4.8941	3.9110
H6	3.3391	2.5142	2.5142	2.1442	1.7766		1.7766	1.0951	5.5642	5.0103	4.5434
H7	2.6395	3.0836	2.5200	2.1639	1.7767	1.7766		1.0940	4.7047	4.8941	3.9110
C8	2.3811	2.1760	2.1760	1.5166	1.0940	1.0951	1.0940		4.5970	4.4451	3.6630
O9	2.2268	3.8860	3.8860	3.5635	4.7047	5.5642	4.7047	4.5970		2.6310	1.1891
Cl10	2.6630	2.8126	2.8126	2.9406	4.8941	5.0103	4.8941	4.4451	2.6310		1.8194
C11	1.3247	2.7590	2.7590	2.4567	3.9110	4.5434	3.9110	3.6630	1.1891	1.8194

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H2	108.752	O1	C4	H3	108.752
O1	C4	C8	106.504	O1	C11	O9	124.612
O1	C11	Cl10	114.857	H2	C4	H3	108.788
H2	C4	C8	111.968	H3	C4	C8	111.968
C4	O1	C11	124.164	C4	C8	H5	110.934
C4	C8	H6	109.312	C4	C8	H7	110.934
H5	C8	H6	108.498	H5	C8	H7	108.597
H6	C8	H7	108.498	O9	C11	Cl10	120.531

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

using model chemistry: B3LYP/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	CHELPG	ESP
1	O	-0.398	-0.359	-0.322
2	H	0.179	-0.024	0.001
3	H	0.179	-0.024	0.001
4	C	-0.053	0.413	0.362
5	H	0.175	0.095	0.119
6	H	0.162	0.082	0.104
7	H	0.175	0.095	0.119
8	C	-0.461	-0.309	-0.386
9	O	-0.367	-0.416	-0.392
10	Cl	-0.071	-0.197	-0.187
11	C	0.482	0.644	0.583

	x	y	z	Total
	-3.457	-2.063	0.000	4.026
CHELPG	-3.465	-1.978	0.000	3.989
AIM
ESP	-3.478	-1.995	0.000	4.010

	x	y	z
x	8.730	-0.055	-0.000
y	-0.055	7.855	0.000
z	-0.000	0.000	4.847

<r²>	234.457
(<r²>)^1/2	15.312

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

using model chemistry: B3LYP/6-31G*

States and conformations

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