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	hartrees
Energy at 0K	-728.013759
Energy at 298.15K	-728.020066
Nuclear repulsion energy	293.288460

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3033	25.93
2	A	3147	3022	15.29
3	A	3131	3007	1.94
4	A	3081	2958	11.86
5	A	3066	2944	10.91
6	A	1935	1858	553.97
7	A	1516	1456	5.52
8	A	1495	1435	4.65
9	A	1477	1418	8.46
10	A	1424	1368	15.61
11	A	1392	1336	8.02
12	A	1311	1259	0.81
13	A	1215	1166	525.52
14	A	1172	1125	4.09
15	A	1141	1095	22.65
16	A	1054	1012	77.66
17	A	930	893	103.67
18	A	827	794	0.88
19	A	675	649	18.53
20	A	648	622	100.24
21	A	528	507	3.89
22	A	447	430	15.03
23	A	332	318	5.91
24	A	257	246	0.49
25	A	197	189	0.07
26	A	113	109	0.89
27	A	95	91	0.51

Atom	x (Å)	y (Å)	z (Å)
O1	0.547	0.685	-0.000
H2	1.149	-1.088	-0.886
H3	1.149	-1.088	0.886
C4	1.379	-0.496	-0.000
H5	3.014	0.583	-0.885
H6	3.477	-0.877	-0.000
H7	3.014	0.583	0.885
C8	2.806	-0.017	0.000
O9	-1.470	1.595	-0.000
Cl10	-1.466	-1.010	0.000
C11	-0.769	0.649	0.000

	O1	H2	H3	C4	H5	H6	H7	C8	O9	Cl10	C11
O1		2.0707	2.0707	1.4442	2.6230	3.3201	2.6230	2.3655	2.2134	2.6317	1.3164
H2	2.0707		1.7715	1.0900	2.5047	2.5001	3.0674	2.1630	3.8527	2.7623	2.7345
H3	2.0707	1.7715		1.0900	3.0674	2.5001	2.5047	2.1630	3.8527	2.7623	2.7344
C4	1.4442	1.0900	1.0900		2.1498	2.1322	2.1498	1.5052	3.5345	2.8918	2.4339
H5	2.6230	2.5047	3.0674	2.1498		1.7692	1.7702	1.0895	4.6815	4.8373	3.8857
H6	3.3201	2.5001	2.5001	2.1322	1.7692		1.7692	1.0907	5.5306	4.9454	4.5117
H7	2.6230	3.0674	2.5047	2.1498	1.7702	1.7692		1.0895	4.6815	4.8373	3.8857
C8	2.3655	2.1630	2.1630	1.5052	1.0895	1.0907	1.0895		4.5702	4.3866	3.6364
O9	2.2134	3.8527	3.8527	3.5345	4.6815	5.5306	4.6815	4.5702		2.6054	1.1782
Cl10	2.6317	2.7623	2.7623	2.8918	4.8373	4.9454	4.8373	4.3866	2.6054		1.7994
C11	1.3164	2.7345	2.7344	2.4339	3.8857	4.5117	3.8857	3.6364	1.1782	1.7994

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H2	108.788	O1	C4	H3	108.787
O1	C4	C8	106.628	O1	C11	O9	124.968
O1	C11	Cl10	114.374	H2	C4	H3	108.703
H2	C4	C8	111.918	H3	C4	C8	111.918
C4	O1	C11	123.623	C4	C8	H5	110.877
C4	C8	H6	109.407	C4	C8	H7	110.876
H5	C8	H6	108.482	H5	C8	H7	108.650
H6	C8	H7	108.482	O9	C11	Cl10	120.658

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

using model chemistry: B1B95/6-311G**

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	-0.261
2	H	0.168
3	H	0.168
4	C	-0.112
5	H	0.144
6	H	0.133
7	H	0.144
8	C	-0.349
9	O	-0.263
10	Cl	-0.112
11	C	0.341

	x	y	z	Total
	3.444	-2.074	0.000	4.020
CHELPG
AIM
ESP

	x	y	z
x	9.256	0.121	0.000
y	0.121	8.204	0.000
z	0.000	0.000	5.039

<r²>	230.492
(<r²>)^1/2	15.182

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

using model chemistry: B1B95/6-311G**

States and conformations

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