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	hartrees
Energy at 0K	-727.974121
Energy at 298.15K	-727.980358
HF Energy	-727.974121
Nuclear repulsion energy	292.694044

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3022	27.47
2	A	3147	3010	16.56
3	A	3134	2998	1.82
4	A	3081	2947	11.87
5	A	3066	2932	12.07
6	A	1947	1863	582.12
7	A	1518	1452	5.83
8	A	1497	1432	5.32
9	A	1491	1426	8.87
10	A	1440	1377	16.36
11	A	1403	1342	8.78
12	A	1323	1265	0.96
13	A	1232	1179	551.86
14	A	1180	1129	4.28
15	A	1150	1100	27.24
16	A	1058	1012	82.21
17	A	939	899	103.85
18	A	822	786	0.63
19	A	681	651	20.67
20	A	658	629	99.41
21	A	534	511	4.01
22	A	457	437	12.59
23	A	334	319	5.81
24	A	262	250	0.54
25	A	195	187	0.10
26	A	108	104	0.40
27	A	44	42	1.08

Atom	x (Å)	y (Å)	z (Å)
O1	0.562	0.662	0.000
H2	1.177	-1.111	-0.889
H3	1.177	-1.111	0.889
C4	1.402	-0.519	0.000
H5	3.032	0.573	-0.887
H6	3.510	-0.885	-0.000
H7	3.032	0.573	0.887
C8	2.831	-0.029	-0.000
O9	-1.431	1.611	-0.000
Cl10	-1.519	-0.987	0.000
C11	-0.757	0.643	-0.000

	O1	H2	H3	C4	H5	H6	H7	C8	O9	Cl10	C11
O1		2.0760	2.0760	1.4492	2.6261	3.3292	2.6261	2.3720	2.2067	2.6546	1.3192
H2	2.0760		1.7772	1.0908	2.5051	2.5064	3.0705	2.1664	3.8725	2.8415	2.7579
H3	2.0760	1.7772		1.0908	3.0705	2.5064	2.5051	2.1664	3.8725	2.8415	2.7580
C4	1.4492	1.0908	1.0908		2.1535	2.1396	2.1535	1.5107	3.5438	2.9580	2.4518
H5	2.6261	2.5051	3.0705	2.1535		1.7725	1.7738	1.0909	4.6664	4.8920	3.8922
H6	3.3292	2.5064	2.5064	2.1396	1.7725		1.7725	1.0924	5.5350	5.0299	4.5324
H7	2.6261	3.0705	2.5051	2.1535	1.7738	1.7725		1.0909	4.6665	4.8920	3.8922
C8	2.3720	2.1664	2.1664	1.5107	1.0909	1.0924	1.0909		4.5660	4.4539	3.6505
O9	2.2067	3.8725	3.8725	3.5438	4.6664	5.5350	4.6665	4.5660		2.5992	1.1791
Cl10	2.6546	2.8415	2.8415	2.9580	4.8920	5.0299	4.8920	4.4539	2.5992		1.7988
C11	1.3192	2.7579	2.7580	2.4518	3.8922	4.5324	3.8922	3.6505	1.1791	1.7988

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H2	108.816	O1	C4	H3	108.816
O1	C4	C8	106.506	O1	C11	O9	123.988
O1	C11	Cl10	115.877	H2	C4	H3	109.096
H2	C4	C8	111.751	H3	C4	C8	111.751
C4	O1	C11	124.602	C4	C8	H5	110.701
C4	C8	H6	109.515	C4	C8	H7	110.701
H5	C8	H6	108.547	H5	C8	H7	108.772
H6	C8	H7	108.547	O9	C11	Cl10	120.136

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

using model chemistry: wB97X-D/6-311G**

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	-0.268
2	H	0.158
3	H	0.158
4	C	-0.087
5	H	0.139
6	H	0.129
7	H	0.139
8	C	-0.334
9	O	-0.269
10	Cl	-0.113
11	C	0.349

	x	y	z	Total
	3.485	-2.156	0.000	4.098
CHELPG
AIM
ESP

	x	y	z
x	9.072	0.134	0.000
y	0.134	8.140	0.000
z	0.000	0.000	5.030

<r²>	231.825
(<r²>)^1/2	15.226

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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