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	hartrees
Energy at 0K	-727.834452
Energy at 298.15K	-727.840537
HF Energy	-727.834452
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3107	3046	35.45
2	A	3090	3030	19.95
3	A	3083	3022	1.02
4	A	3033	2973	12.19
5	A	3013	2954	14.57
6	A	1872	1836	425.74
7	A	1512	1482	2.58
8	A	1497	1468	5.51
9	A	1487	1458	6.46
10	A	1419	1391	13.77
11	A	1387	1360	9.60
12	A	1296	1271	0.52
13	A	1159	1136	454.31
14	A	1157	1135	3.88
15	A	1115	1093	44.89
16	A	1010	990	46.31
17	A	898	880	103.63
18	A	821	805	1.05
19	A	639	627	15.68
20	A	612	600	94.10
21	A	513	503	4.15
22	A	408	400	21.45
23	A	320	314	6.92
24	A	254	249	0.46
25	A	191	187	0.18
26	A	108	106	0.57
27	A	79	78	0.79

Atom	x (Å)	y (Å)	z (Å)
O1	0.561	0.694	0.000
H2	1.160	-1.099	-0.893
H3	1.160	-1.099	0.893
C4	1.399	-0.508	0.000
H5	3.052	0.576	-0.892
H6	3.509	-0.898	-0.000
H7	3.052	0.576	0.892
C8	2.839	-0.027	-0.000
O9	-1.473	1.629	-0.000
Cl10	-1.497	-1.024	0.000
C11	-0.769	0.663	-0.000

	O1	H2	H3	C4	H5	H6	H7	C8	O9	Cl10	C11
O1		2.0907	2.0907	1.4652	2.6481	3.3506	2.6481	2.3896	2.2390	2.6806	1.3306
H2	2.0907		1.7857	1.0971	2.5272	2.5213	3.0941	2.1836	3.8954	2.8037	2.7608
H3	2.0907	1.7857		1.0971	3.0941	2.5213	2.5272	2.1836	3.8954	2.8037	2.7608
C4	1.4652	1.0971	1.0971		2.1689	2.1462	2.1689	1.5189	3.5801	2.9412	2.4639
H5	2.6481	2.5272	3.0941	2.1689		1.7835	1.7845	1.0978	4.7306	4.9036	3.9245
H6	3.3506	2.5213	2.5213	2.1462	1.7835		1.7835	1.0992	5.5869	5.0076	4.5542
H7	2.6481	3.0941	2.5272	2.1689	1.7845	1.7835		1.0978	4.7306	4.9036	3.9245
C8	2.3896	2.1836	2.1836	1.5189	1.0978	1.0992	1.0978		4.6197	4.4494	3.6738
O9	2.2390	3.8954	3.8954	3.5801	4.7306	5.5869	4.7306	4.6197		2.6531	1.1959
Cl10	2.6806	2.8037	2.8037	2.9412	4.9036	5.0076	4.9036	4.4494	2.6531		1.8367
C11	1.3306	2.7608	2.7608	2.4639	3.9245	4.5542	3.9245	3.6738	1.1959	1.8367

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H2	108.715	O1	C4	H3	108.715
O1	C4	C8	106.674	O1	C11	O9	123.601
O1	C11	Cl10	115.964	H2	C4	H3	108.794
H2	C4	C8	111.918	H3	C4	C8	111.918
C4	O1	C11	125.012	C4	C8	H5	110.872
C4	C8	H6	109.437	C4	C8	H7	110.872
H5	C8	H6	108.479	H5	C8	H7	108.637
H6	C8	H7	108.479	O9	C11	Cl10	120.435

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

using model chemistry: B97D3/6-31G*

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	-0.379
2	H	0.185
3	H	0.185
4	C	-0.072
5	H	0.179
6	H	0.168
7	H	0.179
8	C	-0.475
9	O	-0.350
10	Cl	-0.079
11	C	0.460

	x	y	z	Total
	3.540	-1.892	0.000	4.014
CHELPG
AIM
ESP

	x	y	z
x	9.132	0.065	0.000
y	0.065	8.108	0.000
z	0.000	0.000	4.922

<r²>	235.714
(<r²>)^1/2	15.353

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

using model chemistry: B97D3/6-31G*

States and conformations

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