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	hartrees
Energy at 0K	-728.126390
Energy at 298.15K	-728.132605
HF Energy	-728.126390
Nuclear repulsion energy	291.526163

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3129	3027	23.63
2	A	3110	3008	15.57
3	A	3104	3003	0.21
4	A	3066	2966	9.14
5	A	3044	2945	10.99
6	A	1868	1807	542.53
7	A	1517	1468	4.88
8	A	1499	1450	4.82
9	A	1486	1437	7.27
10	A	1425	1378	10.50
11	A	1401	1355	6.46
12	A	1304	1262	1.45
13	A	1183	1144	494.59
14	A	1175	1136	3.20
15	A	1131	1094	29.07
16	A	1025	992	57.78
17	A	918	888	104.31
18	A	823	797	1.06
19	A	672	650	13.90
20	A	634	614	89.79
21	A	521	504	4.56
22	A	436	422	15.68
23	A	325	315	5.28
24	A	253	245	0.37
25	A	188	182	0.07
26	A	113	109	0.51
27	A	74	72	0.65

Atom	x (Å)	y (Å)	z (Å)
O1	0.547	0.669	0.000
H2	1.175	-1.098	-0.885
H3	1.175	-1.099	0.885
C4	1.396	-0.503	-0.000
H5	3.035	0.584	-0.884
H6	3.503	-0.875	-0.000
H7	3.035	0.584	0.885
C8	2.830	-0.017	0.000
O9	-1.459	1.607	0.000
Cl10	-1.491	-1.003	-0.000
C11	-0.772	0.644	0.000

	O1	H2	H3	C4	H5	H6	H7	C8	O9	Cl10	C11
O1		2.0739	2.0739	1.4469	2.6421	3.3346	2.6421	2.3838	2.2150	2.6365	1.3191
H2	2.0739		1.7693	1.0889	2.5080	2.5002	3.0692	2.1655	3.8787	2.8114	2.7589
H3	2.0739	1.7693		1.0889	3.0692	2.5002	2.5080	2.1655	3.8787	2.8113	2.7589
C4	1.4469	1.0889	1.0889		2.1570	2.1400	2.1570	1.5145	3.5501	2.9300	2.4523
H5	2.6421	2.5080	3.0692	2.1570		1.7687	1.7689	1.0890	4.6938	4.8778	3.9089
H6	3.3346	2.5002	2.5002	2.1400	1.7687		1.7687	1.0899	5.5484	4.9962	4.5366
H7	2.6421	3.0692	2.5080	2.1570	1.7689	1.7687		1.0890	4.6938	4.8777	3.9089
C8	2.3838	2.1655	2.1655	1.5145	1.0890	1.0899	1.0890		4.5866	4.4325	3.6620
O9	2.2150	3.8787	3.8787	3.5501	4.6938	5.5484	4.6938	4.5866		2.6101	1.1830
Cl10	2.6365	2.8114	2.8113	2.9300	4.8778	4.9962	4.8777	4.4325	2.6101		1.7976
C11	1.3191	2.7589	2.7589	2.4523	3.9089	4.5366	3.9089	3.6620	1.1830	1.7976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H2	108.926	O1	C4	H3	108.926
O1	C4	C8	107.191	O1	C11	O9	124.472
O1	C11	Cl10	114.668	H2	C4	H3	108.673
H2	C4	C8	111.529	H3	C4	C8	111.529
C4	O1	C11	124.835	C4	C8	H5	110.836
C4	C8	H6	109.425	C4	C8	H7	110.836
H5	C8	H6	108.532	H5	C8	H7	108.617
H6	C8	H7	108.532	O9	C11	Cl10	120.860

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	-0.218
2	H	0.266
3	H	0.266
4	C	0.033
5	H	0.201
6	H	0.219
7	H	0.201
8	C	-0.714
9	O	-0.520
10	Cl	-0.161
11	C	0.427

	x	y	z	Total
	3.405	-2.298	-0.000	4.108
CHELPG
AIM
ESP

	x	y	z
x	10.959	0.015	0.000
y	0.015	9.712	0.000
z	0.000	0.000	6.829

<r²>	233.811
(<r²>)^1/2	15.291

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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