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	hartrees
Energy at 0K	-723.877757
Energy at 298.15K	-723.883854
HF Energy	-723.877757
Nuclear repulsion energy	286.273954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3194	3077	12.71
2	A	3171	3055	7.31
3	A	3168	3052	0.05
4	A	3120	3005	2.91
5	A	3092	2979	4.92
6	A	1941	1870	435.92
7	A	1567	1510	7.38
8	A	1551	1494	12.63
9	A	1547	1491	11.18
10	A	1469	1415	18.08
11	A	1411	1359	11.62
12	A	1326	1277	0.01
13	A	1183	1139	6.73
14	A	1176	1133	436.75
15	A	1152	1110	17.22
16	A	1031	993	34.47
17	A	899	866	151.57
18	A	854	823	3.25
19	A	640	617	22.48
20	A	600	578	124.92
21	A	494	475	5.49
22	A	383	369	32.90
23	A	312	301	10.90
24	A	252	243	0.64
25	A	192	185	0.71
26	A	108	104	2.23
27	A	82	79	0.99

Atom	x (Å)	y (Å)	z (Å)
O1	-0.561	0.525	-0.393
H2	-1.440	0.082	1.470
H3	-1.143	-1.338	0.435
C4	-1.455	-0.290	0.441
H5	-3.177	0.877	-0.131
H6	-3.561	-0.755	0.470
H7	-2.876	-0.542	-1.161
C8	-2.863	-0.169	-0.134
O9	1.343	1.621	0.163
Cl10	1.605	-0.953	-0.042
C11	0.758	0.576	-0.061

	O1	H2	H3	C4	H5	H6	H7	C8	O9	Cl10	C11
O1		2.1068	2.1206	1.4693	2.6526	3.3738	2.6633	2.4189	2.2659	2.6454	1.3609
H2	2.1068		1.7826	1.0947	2.4920	2.4898	3.0620	2.1589	3.4383	3.5541	2.7242
H3	2.1206	1.7826		1.0941	3.0599	2.4868	2.4867	2.1556	3.8749	2.8165	2.7440
C4	1.4693	1.0947	1.0941		2.1566	2.1562	2.1559	1.5250	3.4000	3.1688	2.4295
H5	2.6526	2.4920	3.0599	2.1566		1.7812	1.7797	1.0929	4.5902	5.1211	3.9471
H6	3.3738	2.4898	2.4868	2.1562	1.7812		1.7812	1.0925	5.4578	5.1951	4.5506
H7	2.6633	3.0620	2.4867	2.1559	1.7797	1.7812		1.0929	4.9233	4.6377	3.9590
C8	2.4189	2.1589	2.1556	1.5250	1.0929	1.0925	1.0929		4.5812	4.5376	3.6982
O9	2.2659	3.4383	3.8749	3.4000	4.5902	5.4578	4.9233	4.5812		2.5948	1.2179
Cl10	2.6454	3.5541	2.8165	3.1688	5.1211	5.1951	4.6377	4.5376	2.5948		1.7480
C11	1.3609	2.7242	2.7440	2.4295	3.9471	4.5506	3.9590	3.6982	1.2179	1.7480

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H2	109.645	O1	C4	H3	110.789
O1	C4	C8	107.755	O1	C11	O9	122.862
O1	C11	Cl10	116.064	H2	C4	H3	109.060
H2	C4	C8	109.903	H3	C4	C8	109.676
C4	O1	C11	118.231	C4	C8	H5	109.829
C4	C8	H6	109.821	C4	C8	H7	109.779
H5	C8	H6	109.184	H5	C8	H7	109.026
H6	C8	H7	109.181	O9	C11	Cl10	121.019

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

using model chemistry: HSEh1PBE/3-21G

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	-0.496
2	H	0.268
3	H	0.268
4	C	-0.212
5	H	0.248
6	H	0.234
7	H	0.248
8	C	-0.648
9	O	-0.400
10	Cl	-0.108
11	C	0.599

	x	y	z	Total
	-4.122	-1.340	0.000	4.335
CHELPG
AIM
ESP

	x	y	z
x	8.113	-0.213	-0.000
y	-0.213	7.558	0.000
z	-0.000	0.000	4.000

<r²>	238.529
(<r²>)^1/2	15.444

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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