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	hartrees
Energy at 0K	-728.003176
Energy at 298.15K	-728.009353
HF Energy	-728.003176
Nuclear repulsion energy	290.782942

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3040	29.95
2	A	3138	3020	18.69
3	A	3136	3018	0.03
4	A	3084	2969	11.62
5	A	3061	2946	15.39
6	A	1869	1798	537.80
7	A	1530	1473	2.92
8	A	1516	1459	6.49
9	A	1504	1448	7.68
10	A	1436	1382	12.22
11	A	1397	1344	9.51
12	A	1301	1252	1.18
13	A	1187	1142	509.35
14	A	1172	1129	3.84
15	A	1131	1089	28.83
16	A	1026	987	59.38
17	A	914	880	104.99
18	A	817	787	0.70
19	A	656	631	13.76
20	A	631	608	91.85
21	A	519	499	4.62
22	A	437	420	14.45
23	A	321	309	5.63
24	A	252	243	0.45
25	A	187	180	0.10
26	A	116	111	0.80
27	A	77	74	0.65

Atom	x (Å)	y (Å)	z (Å)
O1	0.546	0.677	0.000
H2	1.169	-1.096	-0.890
H3	1.169	-1.096	0.890
C4	1.393	-0.501	-0.000
H5	3.034	0.595	-0.888
H6	3.506	-0.869	-0.000
H7	3.034	0.595	0.888
C8	2.830	-0.008	0.000
O9	-1.480	1.610	0.000
Cl10	-1.477	-1.013	-0.000
C11	-0.778	0.645	0.000

	O1	H2	H3	C4	H5	H6	H7	C8	O9	Cl10	C11
O1		2.0792	2.0792	1.4508	2.6428	3.3389	2.6428	2.3846	2.2311	2.6365	1.3250
H2	2.0792		1.7795	1.0934	2.5176	2.5108	3.0822	2.1759	3.8902	2.7932	2.7596
H3	2.0792	1.7795		1.0934	3.0822	2.5108	2.5176	2.1759	3.8902	2.7931	2.7596
C4	1.4508	1.0934	1.0934		2.1643	2.1447	2.1643	1.5195	3.5655	2.9155	2.4552
H5	2.6428	2.5176	3.0822	2.1643		1.7763	1.7766	1.0931	4.7115	4.8711	3.9147
H6	3.3389	2.5108	2.5108	2.1447	1.7763		1.7763	1.0940	5.5684	4.9852	4.5438
H7	2.6428	3.0822	2.5176	2.1643	1.7766	1.7763		1.0931	4.7115	4.8710	3.9147
C8	2.3846	2.1759	2.1759	1.5195	1.0931	1.0940	1.0931		4.6044	4.4232	3.6673
O9	2.2311	3.8902	3.8902	3.5655	4.7115	5.5684	4.7115	4.6044		2.6230	1.1933
Cl10	2.6365	2.7932	2.7931	2.9155	4.8711	4.9852	4.8710	4.4232	2.6230		1.7994
C11	1.3250	2.7596	2.7596	2.4552	3.9147	4.5438	3.9147	3.6673	1.1933	1.7994

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H2	108.803	O1	C4	H3	108.803
O1	C4	C8	106.774	O1	C11	O9	124.659
O1	C11	Cl10	114.240	H2	C4	H3	108.916
H2	C4	C8	111.725	H3	C4	C8	111.725
C4	O1	C11	124.320	C4	C8	H5	110.818
C4	C8	H6	109.209	C4	C8	H7	110.817
H5	C8	H6	108.614	H5	C8	H7	108.711
H6	C8	H7	108.614	O9	C11	Cl10	121.101

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

using model chemistry: TPSSh/6-31+G**

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	-0.243
2	H	0.180
3	H	0.180
4	C	-0.043
5	H	0.180
6	H	0.169
7	H	0.180
8	C	-0.651
9	O	-0.297
10	Cl	0.103
11	C	0.242

	x	y	z	Total
	3.543	-2.390	-0.000	4.274
CHELPG
AIM
ESP

	x	y	z
x	9.980	-0.002	0.000
y	-0.002	9.060	0.000
z	0.000	0.000	5.910

<r²>	234.229
(<r²>)^1/2	15.305

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

using model chemistry: TPSSh/6-31+G**

States and conformations

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