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	hartrees
Energy at 0K	-727.610242
Energy at 298.15K	-727.616347
Nuclear repulsion energy	290.499023

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3069	3048	21.11
2	A	3059	3038	12.34
3	A	3038	3017	2.04
4	A	2994	2973	10.91
5	A	2985	2965	9.55
6	A	1835	1822	442.12
7	A	1463	1452	4.28
8	A	1445	1435	6.32
9	A	1433	1423	7.77
10	A	1368	1359	11.01
11	A	1342	1333	5.80
12	A	1256	1247	1.20
13	A	1145	1137	436.73
14	A	1130	1122	3.12
15	A	1095	1087	31.87
16	A	1004	997	51.25
17	A	889	883	88.31
18	A	794	789	1.82
19	A	645	641	10.35
20	A	621	617	81.29
21	A	510	507	3.99
22	A	424	421	14.61
23	A	317	315	5.21
24	A	246	244	0.35
25	A	185	184	0.09
26	A	117	116	0.43
27	A	72	71	0.65

Atom	x (Å)	y (Å)	z (Å)
O1	0.553	0.699	0.000
H2	1.155	-1.091	-0.892
H3	1.155	-1.092	0.892
C4	1.393	-0.497	-0.000
H5	3.044	0.583	-0.891
H6	3.498	-0.890	0.000
H7	3.044	0.583	0.891
C8	2.828	-0.020	0.000
O9	-1.486	1.613	0.000
Cl10	-1.476	-1.024	-0.000
C11	-0.777	0.653	0.000

	O1	H2	H3	C4	H5	H6	H7	C8	O9	Cl10	C11
O1		2.0890	2.0890	1.4613	2.6485	3.3465	2.6485	2.3858	2.2342	2.6617	1.3305
H2	2.0890		1.7840	1.0979	2.5244	2.5154	3.0908	2.1779	3.8837	2.7793	2.7518
H3	2.0890	1.7840		1.0979	3.0908	2.5154	2.5244	2.1779	3.8837	2.7793	2.7518
C4	1.4613	1.0979	1.0979		2.1654	2.1421	2.1654	1.5128	3.5689	2.9167	2.4556
H5	2.6485	2.5244	3.0908	2.1654		1.7802	1.7826	1.0974	4.7304	4.8796	3.9243
H6	3.3465	2.5154	2.5154	2.1421	1.7802		1.7802	1.0984	5.5771	4.9764	4.5451
H7	2.6485	3.0908	2.5244	2.1654	1.7826	1.7802		1.0974	4.7304	4.8796	3.9243
C8	2.3858	2.1779	2.1779	1.5128	1.0974	1.0984	1.0974		4.6123	4.4198	3.6671
O9	2.2342	3.8837	3.8837	3.5689	4.7304	5.5771	4.7304	4.6123		2.6365	1.1930
Cl10	2.6617	2.7793	2.7793	2.9167	4.8796	4.9764	4.8796	4.4198	2.6365		1.8169
C11	1.3305	2.7518	2.7518	2.4556	3.9243	4.5451	3.9243	3.6671	1.1930	1.8169

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H2	108.590	O1	C4	H3	108.590
O1	C4	C8	106.668	O1	C11	O9	124.495
O1	C11	Cl10	114.604	H2	C4	H3	108.680
H2	C4	C8	112.095	H3	C4	C8	112.095
C4	O1	C11	123.108	C4	C8	H5	111.122
C4	C8	H6	109.209	C4	C8	H7	111.122
H5	C8	H6	108.340	H5	C8	H7	108.626
H6	C8	H7	108.340	O9	C11	Cl10	120.901

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

using model chemistry: PBEPBE/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	-0.129
2	H	0.104
3	H	0.104
4	C	-0.008
5	H	0.110
6	H	0.100
7	H	0.110
8	C	-0.282
9	O	-0.190
10	Cl	-0.145
11	C	0.226

	x	y	z	Total
	3.318	-2.010	-0.000	3.879
CHELPG
AIM
ESP

	x	y	z
x	10.585	0.019	0.000
y	0.019	9.122	0.000
z	0.000	0.000	6.009

<r²>	234.123
(<r²>)^1/2	15.301

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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