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	hartrees
Energy at 0K	-66.856450
Energy at 298.15K	-66.862604
Nuclear repulsion energy	127.928912

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3134	3038	44.68
2	A	3109	3014	1.43
3	A	3109	3014	29.46
4	A	3064	2971	14.93
5	A	3035	2943	17.84
6	A	1846	1789	534.81
7	A	1523	1477	3.61
8	A	1504	1458	6.11
9	A	1495	1449	7.21
10	A	1433	1389	14.58
11	A	1395	1352	9.38
12	A	1301	1261	1.07
13	A	1172	1137	523.15
14	A	1170	1134	4.03
15	A	1124	1090	33.48
16	A	1016	985	68.79
17	A	913	885	103.81
18	A	815	790	0.51
19	A	652	632	15.72
20	A	630	611	88.58
21	A	511	495	4.66
22	A	436	422	13.11
23	A	319	310	5.51
24	A	261	253	0.46
25	A	187	181	0.15
26	A	107	104	0.59
27	A	78	76	0.96

Atom	x (Å)	y (Å)	z (Å)
O1	-0.211	-0.573	-0.001
H2	-1.061	1.122	-0.891
H3	-1.060	1.121	0.892
C4	-1.211	0.505	0.000
H5	-2.701	-0.807	-0.890
H6	-3.363	0.585	0.001
H7	-2.700	-0.808	0.890
C8	-2.576	-0.180	0.000
O9	1.933	-1.231	0.000
Cl10	1.610	1.395	0.000
C11	1.108	-0.364	-0.000

	O1	H2	H3	C4	H5	H6	H7	C8	O9	Cl10	C11
O1		2.0947	2.0947	1.4698	2.6544	3.3578	2.6545	2.3978	2.2420	2.6811	1.3350
H2	2.0947		1.7837	1.0947	2.5318	2.5268	3.0959	2.1882	3.9102	2.8289	2.7754
H3	2.0947	1.7837		1.0947	3.0959	2.5268	2.5318	2.1882	3.9090	2.8286	2.7747
C4	1.4698	1.0947	1.0947		2.1756	2.1538	2.1756	1.5280	3.5903	2.9578	2.4754
H5	2.6544	2.5318	3.0959	2.1756		1.7797	1.7799	1.0955	4.7373	4.9219	3.9362
H6	3.3578	2.5268	2.5268	2.1538	1.7797		1.7797	1.0972	5.5978	5.0385	4.5699
H7	2.6545	3.0959	2.5318	2.1756	1.7799	1.7797		1.0955	4.7365	4.9217	3.9357
C8	2.3978	2.1882	2.1882	1.5280	1.0955	1.0972	1.0955		4.6296	4.4731	3.6885
O9	2.2420	3.9102	3.9090	3.5903	4.7373	5.5978	4.7365	4.6296		2.6453	1.1967
Cl10	2.6811	2.8289	2.8286	2.9578	4.9219	5.0385	4.9217	4.4731	2.6453		1.8289
C11	1.3350	2.7754	2.7747	2.4754	3.9362	4.5699	3.9357	3.6885	1.1967	1.8289

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H2	108.649	O1	C4	H3	108.648
O1	C4	C8	106.218	O1	C11	O9	124.556
O1	C11	Cl10	114.967	H2	C4	H3	109.111
H2	C4	C8	112.039	H3	C4	C8	112.038
C4	O1	C11	123.834	C4	C8	H5	110.971
C4	C8	H6	109.153	C4	C8	H7	110.972
H5	C8	H6	108.514	H5	C8	H7	108.649
H6	C8	H7	108.514	O9	C11	Cl10	120.477

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

using model chemistry: B3LYP/CEP-121G*

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	-0.132
2	H	0.187
3	H	0.187
4	C	-0.158
5	H	0.184
6	H	0.175
7	H	0.184
8	C	-0.516
9	O	-0.198
10	Cl	-0.115
11	C	0.201

	x	y	z	Total
	-3.735	1.861	0.001	4.173
CHELPG
AIM
ESP

	x	y	z
x	9.617	0.157	-0.003
y	0.157	8.637	0.007
z	-0.003	0.007	5.562

<r²>	166.587
(<r²>)^1/2	12.907

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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