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	hartrees
Energy at 0K	-727.944985
Energy at 298.15K	-727.950977
Nuclear repulsion energy	286.894211

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3071	3065	23.67
2	A	3046	3040	2.21
3	A	3044	3038	16.40
4	A	3005	2999	8.52
5	A	2974	2969	12.47
6	A	1787	1783	458.28
7	A	1449	1446	3.77
8	A	1432	1429	4.31
9	A	1420	1417	6.70
10	A	1361	1359	10.68
11	A	1330	1328	6.39
12	A	1246	1243	1.23
13	A	1123	1120	2.67
14	A	1111	1109	351.76
15	A	1074	1072	124.19
16	A	976	974	41.73
17	A	865	864	101.73
18	A	793	792	1.11
19	A	625	624	10.04
20	A	592	591	87.12
21	A	497	496	5.33
22	A	398	398	20.45
23	A	310	310	5.91
24	A	237	237	0.34
25	A	182	182	0.12
26	A	115	115	0.49
27	A	70	70	0.78

Atom	x (Å)	y (Å)	z (Å)
O1	0.565	0.702	-0.000
H2	1.170	-1.103	-0.899
H3	1.171	-1.102	0.901
C4	1.416	-0.515	0.000
H5	3.079	0.574	-0.899
H6	3.532	-0.909	0.000
H7	3.079	0.575	0.898
C8	2.861	-0.029	-0.000
O9	-1.482	1.640	0.000
Cl10	-1.513	-1.031	-0.000
C11	-0.774	0.670	-0.000

	O1	H2	H3	C4	H5	H6	H7	C8	O9	Cl10	C11
O1		2.1060	2.1059	1.4858	2.6727	3.3759	2.6726	2.4102	2.2516	2.7058	1.3388
H2	2.1060		1.7998	1.1023	2.5407	2.5342	3.1126	2.1956	3.9206	2.8307	2.7804
H3	2.1059	1.7998		1.1023	3.1126	2.5341	2.5407	2.1956	3.9202	2.8313	2.7803
C4	1.4858	1.1023	1.1023		2.1816	2.1516	2.1816	1.5247	3.6120	2.9739	2.4898
H5	2.6727	2.5407	3.1126	2.1816		1.7921	1.7964	1.1040	4.7694	4.9463	3.9570
H6	3.3759	2.5342	2.5341	2.1516	1.7921		1.7921	1.1056	5.6243	5.0457	4.5853
H7	2.6726	3.1126	2.5407	2.1816	1.7964	1.7921		1.1040	4.7690	4.9466	3.9568
C8	2.4102	2.1956	2.1956	1.5247	1.1040	1.1056	1.1040		4.6532	4.4872	3.7014
O9	2.2516	3.9206	3.9202	3.6120	4.7694	5.6243	4.7690	4.6532		2.6715	1.2016
Cl10	2.7058	2.8307	2.8313	2.9739	4.9463	5.0457	4.9466	4.4872	2.6715		1.8545
C11	1.3388	2.7804	2.7803	2.4898	3.9570	4.5853	3.9568	3.7014	1.2016	1.8545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H2	108.004	O1	C4	H3	107.997
O1	C4	C8	106.368	O1	C11	O9	124.731
O1	C11	Cl10	114.891	H2	C4	H3	109.444
H2	C4	C8	112.400	H3	C4	C8	112.399
C4	O1	C11	123.553	C4	C8	H5	111.173
C4	C8	H6	108.729	C4	C8	H7	111.172
H5	C8	H6	108.398	H5	C8	H7	108.895
H6	C8	H7	108.393	O9	C11	Cl10	120.378

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

using model chemistry: BLYP/aug-cc-pVDZ

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	-0.297
2	H	-0.517
3	H	-0.517
4	C	1.507
5	H	-0.305
6	H	-0.283
7	H	-0.305
8	C	0.892
9	O	-0.325
10	Cl	-0.092
11	C	0.242

	x	y	z	Total
	3.550	-2.115	0.000	4.132
CHELPG
AIM
ESP

	x	y	z
x	11.811	0.019	-0.000
y	0.019	10.338	0.000
z	-0.000	0.000	7.072

<r²>	240.148
(<r²>)^1/2	15.497

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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