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	hartrees
Energy at 0K	-724.201798
Energy at 298.15K	-724.207584
Nuclear repulsion energy	280.406922

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3098	3081	16.62
2	A	3065	3049	3.33
3	A	3061	3044	11.87
4	A	3035	3018	1.85
5	A	2998	2981	6.75
6	A	1829	1819	317.76
7	A	1535	1527	5.17
8	A	1516	1507	8.47
9	A	1512	1504	13.21
10	A	1430	1422	9.39
11	A	1352	1345	15.26
12	A	1272	1265	0.00
13	A	1134	1127	4.76
14	A	1103	1097	14.08
15	A	1066	1060	390.79
16	A	963	957	23.43
17	A	830	825	134.55
18	A	825	821	2.74
19	A	584	581	13.88
20	A	558	555	102.76
21	A	459	456	6.20
22	A	343	341	28.51
23	A	290	288	11.53
24	A	238	237	0.54
25	A	179	178	1.15
26	A	103	103	1.85
27	A	64	64	1.24

Atom	x (Å)	y (Å)	z (Å)
O1	-0.595	0.756	-0.002
H2	-1.138	-1.105	0.894
H3	-1.142	-1.101	-0.902
C4	-1.410	-0.533	-0.002
H5	-3.076	0.536	0.900
H6	-3.530	-0.947	0.001
H7	-3.080	0.541	-0.891
C8	-2.869	-0.065	0.002
O9	1.498	1.716	0.001
Cl10	1.525	-1.102	0.001
C11	0.748	0.769	-0.000

	O1	H2	H3	C4	H5	H6	H7	C8	O9	Cl10	C11
O1		2.1354	2.1352	1.5249	2.6490	3.3931	2.6482	2.4176	2.3025	2.8194	1.3436
H2	2.1354		1.7959	1.0973	2.5396	2.5582	3.1094	2.2077	3.9624	2.8090	2.8052
H3	2.1352	1.7959		1.0974	3.1094	2.5577	2.5400	2.2077	3.9651	2.8165	2.8083
C4	1.5249	1.0973	1.0974		2.1756	2.1601	2.1756	1.5324	3.6759	2.9901	2.5207
H5	2.6490	2.5396	3.1094	2.1756		1.7924	1.7917	1.1000	4.8083	4.9665	3.9359
H6	3.3931	2.5582	2.5577	2.1601	1.7924		1.7924	1.1022	5.6894	5.0580	4.6098
H7	2.6482	3.1094	2.5400	2.1756	1.7917	1.7924		1.1000	4.8098	4.9706	3.9377
C8	2.4176	2.2077	2.2077	1.5324	1.1000	1.1022	1.1000		4.7159	4.5153	3.7124
O9	2.3025	3.9624	3.9651	3.6759	4.8083	5.6894	4.8098	4.7159		2.8182	1.2075
Cl10	2.8194	2.8090	2.8165	2.9901	4.9665	5.0580	4.9706	4.5153	2.8182		2.0260
C11	1.3436	2.8052	2.8083	2.5207	3.9359	4.6098	3.9377	3.7124	1.2075	2.0260

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H2	107.931	O1	C4	H3	107.912
O1	C4	C8	104.508	O1	C11	O9	128.909
O1	C11	Cl10	111.993	H2	C4	H3	109.832
H2	C4	C8	113.137	H3	C4	C8	113.134
C4	O1	C11	122.860	C4	C8	H5	110.393
C4	C8	H6	109.057	C4	C8	H7	110.394
H5	C8	H6	108.957	H5	C8	H7	109.054
H6	C8	H7	108.954	O9	C11	Cl10	119.098

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

using model chemistry: BLYP/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
1	O	-0.421
2	H	0.235
3	H	0.235
4	C	-0.164
5	H	0.210
6	H	0.199
7	H	0.210
8	C	-0.541
9	O	-0.352
10	Cl	-0.165
11	C	0.555

	x	y	z	Total
	-4.287	-0.888	-0.003	4.378
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	247.070
(<r²>)^1/2	15.718

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

using model chemistry: BLYP/3-21G

States and conformations

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