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	hartrees
Energy at 0K	-66.746717
Energy at 298.15K	-66.752715
Nuclear repulsion energy	125.558970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3134	3054	43.09
2	A	3106	3027	1.48
3	A	3101	3021	29.43
4	A	3047	2969	11.20
5	A	3011	2934	18.11
6	A	1746	1702	508.53
7	A	1528	1489	5.83
8	A	1512	1474	10.11
9	A	1504	1466	9.74
10	A	1446	1409	16.35
11	A	1394	1359	15.76
12	A	1288	1255	0.47
13	A	1167	1137	6.02
14	A	1133	1104	23.16
15	A	1100	1072	486.12
16	A	1012	986	40.55
17	A	865	842	166.65
18	A	824	803	1.44
19	A	604	589	20.31
20	A	585	570	98.67
21	A	488	475	7.36
22	A	402	392	15.73
23	A	305	298	6.97
24	A	245	239	0.65
25	A	174	169	0.67
26	A	106	103	1.87
27	A	68	67	1.36

Atom	x (Å)	y (Å)	z (Å)
O1	-0.223	-0.579	-0.000
H2	-1.090	1.132	-0.895
H3	-1.090	1.132	0.895
C4	-1.252	0.523	0.000
H5	-2.724	-0.811	-0.890
H6	-3.407	0.572	0.000
H7	-2.724	-0.811	0.890
C8	-2.610	-0.183	0.000
O9	1.963	-1.272	0.000
Cl10	1.652	1.441	0.000
C11	1.119	-0.389	-0.000

	O1	H2	H3	C4	H5	H6	H7	C8	O9	Cl10	C11
O1		2.1166	2.1167	1.5080	2.6643	3.3855	2.6643	2.4191	2.2939	2.7566	1.3561
H2	2.1166		1.7900	1.0945	2.5385	2.5462	3.1030	2.1996	3.9885	2.9016	2.8284
H3	2.1167	1.7900		1.0945	3.1030	2.5462	2.5385	2.1996	3.9879	2.9014	2.8280
C4	1.5080	1.0945	1.0945		2.1764	2.1553	2.1764	1.5299	3.6831	3.0464	2.5415
H5	2.6643	2.5385	3.1030	2.1764		1.7804	1.7793	1.0950	4.7935	5.0016	3.9677
H6	3.3855	2.5462	2.5462	2.1553	1.7804		1.7804	1.0978	5.6783	5.1337	4.6276
H7	2.6643	3.1030	2.5385	2.1764	1.7793	1.7804		1.0950	4.7931	5.0015	3.9674
C8	2.4191	2.1996	2.1996	1.5299	1.0950	1.0978	1.0950		4.7011	4.5610	3.7350
O9	2.2939	3.9885	3.9879	3.6831	4.7935	5.6783	4.7931	4.7011		2.7310	1.2212
Cl10	2.7566	2.9016	2.9014	3.0464	5.0016	5.1337	5.0015	4.5610	2.7310		1.9065
C11	1.3561	2.8284	2.8280	2.5415	3.9677	4.6276	3.9674	3.7350	1.2212	1.9065

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H2	107.783	O1	C4	H3	107.784
O1	C4	C8	105.557	O1	C11	O9	125.677
O1	C11	Cl10	114.266	H2	C4	H3	109.713
H2	C4	C8	112.838	H3	C4	C8	112.838
C4	O1	C11	125.001	C4	C8	H5	110.931
C4	C8	H6	109.106	C4	C8	H7	110.931
H5	C8	H6	108.570	H5	C8	H7	108.669
H6	C8	H7	108.570	O9	C11	Cl10	120.057

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

using model chemistry: B3LYP/CEP-121G

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	-0.133
2	H	0.184
3	H	0.184
4	C	-0.137
5	H	0.176
6	H	0.160
7	H	0.176
8	C	-0.456
9	O	-0.047
10	Cl	-0.030
11	C	-0.079

	x	y	z	Total
	-4.346	1.858	0.000	4.727
CHELPG
AIM
ESP

	x	y	z
x	9.587	0.171	0.002
y	0.171	8.886	-0.003
z	0.002	-0.003	4.998

<r²>	172.633
(<r²>)^1/2	13.139

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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