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	hartrees
Energy at 0K	-727.969382
Energy at 298.15K	-727.975473
HF Energy	-727.969382
Nuclear repulsion energy	290.801706

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3080	3040	29.83
2	A	3063	3023	18.26
3	A	3054	3015	0.06
4	A	3010	2971	10.87
5	A	2991	2952	14.29
6	A	1830	1807	477.19
7	A	1485	1465	3.98
8	A	1469	1450	5.59
9	A	1457	1438	7.17
10	A	1392	1374	10.30
11	A	1369	1351	6.10
12	A	1279	1263	1.38
13	A	1145	1130	2.85
14	A	1141	1126	427.71
15	A	1099	1085	61.80
16	A	998	985	48.43
17	A	891	880	99.79
18	A	810	799	1.13
19	A	650	642	10.83
20	A	614	606	87.90
21	A	513	506	4.72
22	A	418	412	19.64
23	A	320	316	5.49
24	A	245	242	0.34
25	A	188	185	0.05
26	A	107	106	0.37
27	A	70	69	0.76

Atom	x (Å)	y (Å)	z (Å)
O1	0.551	0.692	0.000
H2	1.161	-1.091	-0.890
H3	1.161	-1.091	0.890
C4	1.397	-0.502	0.000
H5	3.046	0.580	-0.888
H6	3.500	-0.888	-0.000
H7	3.046	0.580	0.888
C8	2.833	-0.020	-0.000
O9	-1.478	1.610	-0.000
Cl10	-1.484	-1.017	0.000
C11	-0.774	0.652	-0.000

	O1	H2	H3	C4	H5	H6	H7	C8	O9	Cl10	C11
O1		2.0837	2.0837	1.4636	2.6513	3.3452	2.6513	2.3902	2.2266	2.6572	1.3252
H2	2.0837		1.7795	1.0928	2.5193	2.5104	3.0837	2.1756	3.8792	2.7918	2.7518
H3	2.0837	1.7795		1.0928	3.0837	2.5104	2.5193	2.1756	3.8792	2.7918	2.7518
C4	1.4636	1.0928	1.0928		2.1632	2.1373	2.1632	1.5141	3.5674	2.9273	2.4589
H5	2.6513	2.5193	3.0837	2.1632		1.7747	1.7769	1.0932	4.7241	4.8853	3.9228
H6	3.3452	2.5104	2.5104	2.1373	1.7747		1.7747	1.0946	5.5688	4.9855	4.5423
H7	2.6513	3.0837	2.5193	2.1632	1.7769	1.7747		1.0932	4.7241	4.8853	3.9228
C8	2.3902	2.1756	2.1756	1.5141	1.0932	1.0946	1.0932		4.6082	4.4305	3.6685
O9	2.2266	3.8792	3.8792	3.5674	4.7241	5.5688	4.7241	4.6082		2.6265	1.1887
Cl10	2.6572	2.7918	2.7918	2.9273	4.8853	4.9855	4.8853	4.4305	2.6265		1.8137
C11	1.3252	2.7518	2.7518	2.4589	3.9228	4.5423	3.9228	3.6685	1.1887	1.8137

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H2	108.486	O1	C4	H3	108.486
O1	C4	C8	106.970	O1	C11	O9	123.827
O1	C11	Cl10	115.739	H2	C4	H3	108.844
H2	C4	C8	111.964	H3	C4	C8	111.964
C4	O1	C11	124.605	C4	C8	H5	110.949
C4	C8	H6	109.377	C4	C8	H7	110.949
H5	C8	H6	108.422	H5	C8	H7	108.650
H6	C8	H7	108.422	O9	C11	Cl10	120.434

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.514
2	H	0.160
3	H	0.160
4	C	0.106
5	H	0.128
6	H	0.129
7	H	0.128
8	C	-0.371
9	O	-0.608
10	Cl	-0.212
11	C	0.895

	x	y	z	Total
	3.424	-2.181	0.000	4.060
CHELPG
AIM
ESP

	x	y	z
x	11.286	0.007	0.000
y	0.007	9.867	0.000
z	0.000	0.000	6.853

<r²>	234.251
(<r²>)^1/2	15.305

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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