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	hartrees
Energy at 0K	-728.104478
Energy at 298.15K	-728.110676
HF Energy	-728.104478
Nuclear repulsion energy	290.698620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3137	3028	26.53
2	A	3116	3008	16.98
3	A	3113	3005	0.01
4	A	3071	2965	9.50
5	A	3049	2944	11.16
6	A	1889	1823	559.87
7	A	1520	1468	5.22
8	A	1501	1449	5.93
9	A	1487	1436	7.87
10	A	1433	1383	13.45
11	A	1404	1356	8.15
12	A	1308	1263	1.26
13	A	1181	1140	515.63
14	A	1176	1136	3.87
15	A	1133	1094	30.00
16	A	1025	989	60.71
17	A	920	888	117.57
18	A	827	798	0.75
19	A	663	640	16.63
20	A	633	611	92.13
21	A	523	505	4.95
22	A	432	417	19.05
23	A	326	315	5.84
24	A	256	247	0.53
25	A	188	181	0.15
26	A	111	107	0.68
27	A	71	69	0.87

Atom	x (Å)	y (Å)	z (Å)
O1	-0.556	0.490	-0.368
H2	-1.468	0.117	1.462
H3	-1.163	-1.331	0.475
C4	-1.470	-0.285	0.446
H5	-3.182	0.869	-0.188
H6	-3.573	-0.738	0.451
H7	-2.871	-0.576	-1.169
C8	-2.864	-0.174	-0.156
O9	1.314	1.602	0.124
Cl10	1.633	-0.919	-0.048
C11	0.740	0.550	-0.001

	O1	H2	H3	C4	H5	H6	H7	C8	O9	Cl10	C11
O1		2.0785	2.0967	1.4490	2.6587	3.3584	2.6712	2.4110	2.2310	2.6234	1.3484
H2	2.0785		1.7784	1.0926	2.4953	2.4868	3.0615	2.1567	3.4258	3.6011	2.6837
H3	2.0967	1.7784		1.0901	3.0587	2.4819	2.4887	2.1522	3.8551	2.8741	2.7174
C4	1.4490	1.0926	1.0901		2.1599	2.1510	2.1581	1.5228	3.3790	3.2053	2.4043
H5	2.6587	2.4953	3.0587	2.1599		1.7732	1.7736	1.0905	4.5661	5.1379	3.9390
H6	3.3584	2.4868	2.4819	2.1510	1.7732		1.7732	1.0900	5.4283	5.2327	4.5234
H7	2.6712	3.0615	2.4887	2.1581	1.7736	1.7732		1.0905	4.8919	4.6543	3.9584
C8	2.4110	2.1567	2.1522	1.5228	1.0905	1.0900	1.0905		4.5489	4.5599	3.6793
O9	2.2310	3.4258	3.8551	3.3790	4.5661	5.4283	4.8919	4.5489		2.5469	1.2054
Cl10	2.6234	3.6011	2.8741	3.2053	5.1379	5.2327	4.6543	4.5599	2.5469		1.7197
C11	1.3484	2.6837	2.7174	2.4043	3.9390	4.5234	3.9584	3.6793	1.2054	1.7197

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H2	108.924	O1	C4	H3	110.538
O1	C4	C8	108.422	O1	C11	O9	121.663
O1	C11	Cl10	117.014	H2	C4	H3	109.127
H2	C4	C8	110.015	H3	C4	C8	109.801
C4	O1	C11	118.471	C4	C8	H5	110.388
C4	C8	H6	109.714	C4	C8	H7	110.244
H5	C8	H6	108.817	H5	C8	H7	108.823
H6	C8	H7	108.819	O9	C11	Cl10	120.057

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

using model chemistry: B3LYP/TZVP

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	-0.171
2	H	0.147
3	H	0.147
4	C	-0.114
5	H	0.132
6	H	0.123
7	H	0.132
8	C	-0.324
9	O	-0.234
10	Cl	-0.116
11	C	0.277

	x	y	z	Total
	3.474	-2.334	0.000	4.185
CHELPG
AIM
ESP

	x	y	z
x	9.736	-0.020	0.000
y	-0.020	8.748	-0.000
z	0.000	-0.000	5.702

<r²>	234.989
(<r²>)^1/2	15.329

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

using model chemistry: B3LYP/TZVP

States and conformations

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