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	hartrees
Energy at 0K	-727.849710
Energy at 298.15K	-727.855951
Nuclear repulsion energy	292.824348

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3157	3035	19.46
2	A	3148	3026	11.91
3	A	3125	3004	3.31
4	A	3072	2953	11.22
5	A	3062	2944	9.90
6	A	1924	1850	474.45
7	A	1509	1451	4.49
8	A	1490	1432	5.31
9	A	1477	1420	6.49
10	A	1416	1361	11.04
11	A	1389	1335	5.81
12	A	1300	1250	1.19
13	A	1219	1172	479.08
14	A	1172	1126	3.56
15	A	1136	1093	23.25
16	A	1050	1010	64.96
17	A	928	892	83.13
18	A	816	784	1.34
19	A	681	654	15.39
20	A	653	627	88.03
21	A	526	506	3.71
22	A	451	434	10.27
23	A	326	314	5.11
24	A	253	244	0.39
25	A	191	183	0.09
26	A	114	110	0.44
27	A	76	73	0.60

Atom	x (Å)	y (Å)	z (Å)
O1	0.549	0.681	0.000
H2	1.153	-1.094	-0.887
H3	1.153	-1.094	0.887
C4	1.381	-0.497	0.000
H5	3.026	0.584	-0.887
H6	3.485	-0.883	0.000
H7	3.026	0.584	0.888
C8	2.815	-0.018	0.000
O9	-1.467	1.600	0.000
Cl10	-1.475	-1.007	-0.000
C11	-0.768	0.645	0.000

	O1	H2	H3	C4	H5	H6	H7	C8	O9	Cl10	C11
O1		2.0740	2.0740	1.4417	2.6330	3.3267	2.6330	2.3717	2.2153	2.6351	1.3175
H2	2.0740		1.7747	1.0936	2.5149	2.5048	3.0780	2.1700	3.8605	2.7742	2.7385
H3	2.0740	1.7747		1.0936	3.0780	2.5048	2.5149	2.1700	3.8605	2.7743	2.7385
C4	1.4417	1.0936	1.0936		2.1592	2.1397	2.1592	1.5122	3.5360	2.9004	2.4332
H5	2.6330	2.5149	3.0780	2.1592		1.7745	1.7748	1.0929	4.6909	4.8552	3.8969
H6	3.3267	2.5048	2.5048	2.1397	1.7745		1.7745	1.0937	5.5394	4.9614	4.5194
H7	2.6330	3.0780	2.5149	2.1592	1.7748	1.7745		1.0929	4.6910	4.8552	3.8969
C8	2.3717	2.1700	2.1700	1.5122	1.0929	1.0937	1.0929		4.5775	4.4022	3.6441
O9	2.2153	3.8605	3.8605	3.5360	4.6909	5.5394	4.6910	4.5775		2.6067	1.1831
Cl10	2.6351	2.7742	2.7743	2.9004	4.8552	4.9614	4.8552	4.4022	2.6067		1.7968
C11	1.3175	2.7385	2.7385	2.4332	3.8969	4.5194	3.8969	3.6441	1.1831	1.7968

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H2	109.005	O1	C4	H3	109.005
O1	C4	C8	106.788	O1	C11	O9	124.645
O1	C11	Cl10	114.714	H2	C4	H3	108.466
H2	C4	C8	111.754	H3	C4	C8	111.754
C4	O1	C11	123.672	C4	C8	H5	110.933
C4	C8	H6	109.342	C4	C8	H7	110.933
H5	C8	H6	108.496	H5	C8	H7	108.574
H6	C8	H7	108.496	O9	C11	Cl10	120.641

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.217
2	H	0.166
3	H	0.166
4	C	-0.097
5	H	0.166
6	H	0.156
7	H	0.166
8	C	-0.456
9	O	-0.275
10	Cl	-0.185
11	C	0.411

	x	y	z	Total
	3.317	-1.999	0.000	3.873
CHELPG
AIM
ESP

	x	y	z
x	9.326	0.053	0.000
y	0.053	8.188	-0.001
z	0.000	-0.001	5.514

<r²>	230.807
(<r²>)^1/2	15.192

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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