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	hartrees
Energy at 0K	-728.015042
Energy at 298.15K	-728.021246
Nuclear repulsion energy	290.490998

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3139	3045	26.29
2	A	3127	3033	15.06
3	A	3115	3021	1.41
4	A	3065	2973	10.32
5	A	3047	2956	12.24
6	A	1909	1851	509.93
7	A	1490	1446	3.80
8	A	1471	1427	3.39
9	A	1454	1410	6.82
10	A	1411	1368	13.44
11	A	1379	1338	5.67
12	A	1291	1252	1.05
13	A	1197	1161	508.71
14	A	1159	1125	4.05
15	A	1128	1094	24.09
16	A	1039	1008	63.08
17	A	922	895	95.31
18	A	819	795	1.15
19	A	665	646	16.28
20	A	635	616	88.03
21	A	520	505	3.87
22	A	434	421	15.13
23	A	324	315	5.96
24	A	260	252	0.48
25	A	191	185	0.14
26	A	111	107	0.59
27	A	74	72	0.72

Atom	x (Å)	y (Å)	z (Å)
O1	0.559	0.684	-0.000
H2	1.159	-1.104	-0.893
H3	1.159	-1.104	0.893
C4	1.394	-0.507	-0.000
H5	3.044	0.579	-0.893
H6	3.506	-0.898	-0.000
H7	3.044	0.579	0.893
C8	2.831	-0.028	0.000
O9	-1.460	1.620	0.000
Cl10	-1.497	-1.013	0.000
C11	-0.766	0.657	0.000

	O1	H2	H3	C4	H5	H6	H7	C8	O9	Cl10	C11
O1		2.0870	2.0870	1.4543	2.6428	3.3446	2.6428	2.3807	2.2258	2.6660	1.3256
H2	2.0870		1.7866	1.1001	2.5271	2.5196	3.0948	2.1799	3.8833	2.8034	2.7581
H3	2.0870	1.7866		1.1001	3.0948	2.5196	2.5271	2.1799	3.8833	2.8034	2.7581
C4	1.4543	1.1001	1.1001		2.1678	2.1478	2.1678	1.5147	3.5595	2.9348	2.4539
H5	2.6428	2.5271	3.0948	2.1678		1.7866	1.7863	1.1006	4.7087	4.8941	3.9145
H6	3.3446	2.5196	2.5196	2.1478	1.7866		1.7866	1.1012	5.5680	5.0039	4.5464
H7	2.6428	3.0948	2.5271	2.1678	1.7863	1.7866		1.1006	4.7087	4.8941	3.9145
C8	2.3807	2.1799	2.1799	1.5147	1.1006	1.1012	1.1006		4.5967	4.4384	3.6618
O9	2.2258	3.8833	3.8833	3.5595	4.7087	5.5680	4.7087	4.5967		2.6335	1.1869
Cl10	2.6660	2.8034	2.8034	2.9348	4.8941	5.0039	4.8941	4.4384	2.6335		1.8232
C11	1.3256	2.7581	2.7581	2.4539	3.9145	4.5464	3.9145	3.6618	1.1869	1.8232

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H2	108.787	O1	C4	H3	108.786
O1	C4	C8	106.600	O1	C11	O9	124.624
O1	C11	Cl10	114.781	H2	C4	H3	108.596
H2	C4	C8	111.986	H3	C4	C8	111.986
C4	O1	C11	123.873	C4	C8	H5	110.985
C4	C8	H6	109.364	C4	C8	H7	110.986
H5	C8	H6	108.468	H5	C8	H7	108.499
H6	C8	H7	108.467	O9	C11	Cl10	120.595

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

using model chemistry: B3LYP/cc-pVDZ

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	-0.212
2	H	0.047
3	H	0.047
4	C	0.099
5	H	0.043
6	H	0.032
7	H	0.043
8	C	-0.020
9	O	-0.154
10	Cl	-0.129
11	C	0.203

	x	y	z	Total
	3.276	-1.984	0.000	3.831
CHELPG
AIM
ESP

	x	y	z
x	8.994	0.057	-0.000
y	0.057	7.968	0.001
z	-0.000	0.001	4.949

<r²>	234.335
(<r²>)^1/2	15.308

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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