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	hartrees
Energy at 0K	-727.565731
Energy at 298.15K	-727.571851
Nuclear repulsion energy	289.760568

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3077	3045	30.87
2	A	3064	3032	17.33
3	A	3050	3019	1.23
4	A	3004	2972	11.94
5	A	2990	2958	12.76
6	A	1861	1841	451.68
7	A	1482	1466	4.70
8	A	1463	1447	7.28
9	A	1453	1438	9.97
10	A	1387	1373	17.92
11	A	1358	1344	7.09
12	A	1281	1267	0.40
13	A	1145	1134	441.50
14	A	1140	1128	3.64
15	A	1104	1092	51.13
16	A	1008	997	50.89
17	A	891	882	108.78
18	A	805	797	1.16
19	A	639	632	13.37
20	A	615	609	95.91
21	A	511	505	4.45
22	A	415	411	20.55
23	A	319	316	6.61
24	A	253	251	0.43
25	A	188	186	0.18
26	A	115	113	0.71
27	A	89	88	0.68

Atom	x (Å)	y (Å)	z (Å)
O1	0.558	0.699	0.000
H2	1.155	-1.097	-0.894
H3	1.155	-1.097	0.893
C4	1.394	-0.502	0.000
H5	3.048	0.580	-0.892
H6	3.506	-0.894	0.000
H7	3.048	0.579	0.892
C8	2.831	-0.025	0.000
O9	-1.481	1.621	0.000
Cl10	-1.485	-1.026	-0.000
C11	-0.772	0.663	0.000

	O1	H2	H3	C4	H5	H6	H7	C8	O9	Cl10	C11
O1		2.0925	2.0925	1.4635	2.6476	3.3506	2.6476	2.3852	2.2374	2.6739	1.3306
H2	2.0925		1.7871	1.0996	2.5285	2.5233	3.0955	2.1808	3.8896	2.7879	2.7585
H3	2.0925	1.7871		1.0996	3.0955	2.5233	2.5285	2.1808	3.8896	2.7880	2.7585
C4	1.4635	1.0996	1.0996		2.1681	2.1476	2.1681	1.5137	3.5738	2.9267	2.4600
H5	2.6476	2.5285	3.0955	2.1681		1.7823	1.7843	1.0992	4.7316	4.8911	3.9237
H6	3.3506	2.5233	2.5233	2.1476	1.7823		1.7823	1.1005	5.5847	4.9927	4.5526
H7	2.6476	3.0955	2.5285	2.1681	1.7843	1.7823		1.0992	4.7316	4.8911	3.9237
C8	2.3852	2.1808	2.1808	1.5137	1.0992	1.1005	1.0992		4.6147	4.4305	3.6680
O9	2.2374	3.8896	3.8896	3.5738	4.7316	5.5847	4.7316	4.6147		2.6470	1.1912
Cl10	2.6739	2.7879	2.7880	2.9267	4.8911	4.9927	4.8911	4.4305	2.6470		1.8338
C11	1.3306	2.7585	2.7585	2.4600	3.9237	4.5526	3.9237	3.6680	1.1912	1.8338

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H2	108.618	O1	C4	H3	108.618
O1	C4	C8	106.468	O1	C11	O9	124.968
O1	C11	Cl10	114.409	H2	C4	H3	108.698
H2	C4	C8	112.156	H3	C4	C8	112.156
C4	O1	C11	123.321	C4	C8	H5	111.156
C4	C8	H6	109.463	C4	C8	H7	111.156
H5	C8	H6	108.235	H5	C8	H7	108.502
H6	C8	H7	108.235	O9	C11	Cl10	120.622

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

using model chemistry: PBEPBE/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	-0.210
2	H	0.252
3	H	0.252
4	C	-0.291
5	H	0.237
6	H	0.230
7	H	0.237
8	C	-0.653
9	O	-0.226
10	Cl	-0.119
11	C	0.291

	x	y	z	Total
	3.520	-1.829	0.000	3.967
CHELPG
AIM
ESP

	x	y	z
x	9.798	0.170	0.000
y	0.170	8.601	0.000
z	0.000	0.000	5.146

<r²>	235.352
(<r²>)^1/2	15.341

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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