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	hartrees
Energy at 0K	-727.913593
Energy at 298.15K	-727.919548
Nuclear repulsion energy	283.729871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3186	3062	41.14
2	A	3159	3036	1.54
3	A	3154	3032	26.04
4	A	3101	2981	10.85
5	A	3062	2944	14.85
6	A	1805	1736	533.67
7	A	1528	1469	9.14
8	A	1515	1457	10.27
9	A	1504	1446	12.62
10	A	1451	1395	22.60
11	A	1404	1349	12.82
12	A	1296	1246	0.14
13	A	1171	1125	6.99
14	A	1142	1097	55.01
15	A	1124	1080	412.29
16	A	1025	985	41.01
17	A	862	828	160.29
18	A	831	799	3.74
19	A	615	591	20.39
20	A	585	563	98.32
21	A	492	473	6.82
22	A	392	377	21.03
23	A	308	296	7.72
24	A	242	233	0.70
25	A	176	169	0.63
26	A	112	108	1.84
27	A	63	60	1.34

Atom	x (Å)	y (Å)	z (Å)
O1	0.580	0.699	0.000
H2	1.188	-1.113	-0.892
H3	1.190	-1.111	0.895
C4	1.435	-0.531	0.001
H5	3.082	0.566	-0.891
H6	3.552	-0.900	-0.000
H7	3.083	0.569	0.887
C8	2.875	-0.037	-0.001
O9	-1.484	1.679	-0.000
Cl10	-1.538	-1.050	-0.000
C11	-0.763	0.704	0.000

	O1	H2	H3	C4	H5	H6	H7	C8	O9	Cl10	C11
O1		2.1098	2.1097	1.4979	2.6586	3.3754	2.6584	2.4100	2.2847	2.7475	1.3437
H2	2.1098		1.7874	1.0941	2.5309	2.5356	3.0957	2.1903	3.9662	2.8691	2.8119
H3	2.1097	1.7874		1.0941	3.0957	2.5355	2.5309	2.1903	3.9666	2.8716	2.8126
C4	1.4979	1.0941	1.0941		2.1703	2.1495	2.1703	1.5224	3.6608	3.0179	2.5213
H5	2.6586	2.5309	3.0957	2.1703		1.7795	1.7780	1.0949	4.7826	4.9746	3.9492
H6	3.3754	2.5356	2.5355	2.1495	1.7795		1.7794	1.0975	5.6583	5.0926	4.6044
H7	2.6584	3.0957	2.5309	2.1703	1.7780	1.7794		1.0949	4.7828	4.9760	3.9496
C8	2.4100	2.1903	2.1903	1.5224	1.0949	1.0975	1.0949		4.6844	4.5278	3.7131
O9	2.2847	3.9662	3.9666	3.6608	4.7826	5.6583	4.7828	4.6844		2.7296	1.2121
Cl10	2.7475	2.8691	2.8716	3.0179	4.9746	5.0926	4.9760	4.5278	2.7296		1.9176
C11	1.3437	2.8119	2.8126	2.5213	3.9492	4.6044	3.9496	3.7131	1.2121	1.9176

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H2	107.954	O1	C4	H3	107.945
O1	C4	C8	105.862	O1	C11	O9	126.660
O1	C11	Cl10	113.630	H2	C4	H3	109.530
H2	C4	C8	112.639	H3	C4	C8	112.639
C4	O1	C11	124.979	C4	C8	H5	110.983
C4	C8	H6	109.191	C4	C8	H7	110.983
H5	C8	H6	108.519	H5	C8	H7	108.580
H6	C8	H7	108.517	O9	C11	Cl10	119.709

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

using model chemistry: B3LYP/SDD

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	0.228
3	H	0.228
4	C	-0.180
5	H	0.224
6	H	0.202
7	H	0.224
8	C	-0.606
9	O	-0.138
10	Cl	-0.097
11	C	0.131

	x	y	z	Total
	4.037	-2.397	0.001	4.695
CHELPG
AIM
ESP

	x	y	z
x	8.771	0.012	0.003
y	0.012	8.102	-0.000
z	0.003	-0.000	4.269

<r²>	244.444
(<r²>)^1/2	15.635

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

using model chemistry: B3LYP/SDD

States and conformations

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