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	hartrees
Energy at 0K	-307.707437
Energy at 298.15K
HF Energy	-307.707437
Nuclear repulsion energy	242.871462

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3182	3056	8.25	66.67	0.66	0.80
2	A'	3131	3007	26.50	74.14	0.71	0.83
3	A'	3072	2950	19.49	37.51	0.19	0.32
4	A'	3070	2948	0.25	157.89	0.02	0.04
5	A'	3060	2939	16.69	108.44	0.01	0.02
6	A'	1831	1759	228.45	3.19	0.36	0.53
7	A'	1547	1486	4.68	0.99	0.70	0.82
8	A'	1527	1467	2.26	24.13	0.75	0.86
9	A'	1501	1442	12.62	15.29	0.73	0.84
10	A'	1452	1394	4.88	6.46	0.72	0.84
11	A'	1427	1371	42.80	2.71	0.73	0.84
12	A'	1409	1354	10.57	3.91	0.63	0.77
13	A'	1286	1235	420.67	0.41	0.18	0.30
14	A'	1149	1103	17.87	6.17	0.17	0.30
15	A'	1083	1040	104.17	2.79	0.73	0.85
16	A'	1022	981	4.87	1.46	0.26	0.42
17	A'	953	915	5.26	1.77	0.23	0.37
18	A'	868	833	8.83	9.55	0.34	0.50
19	A'	639	614	6.16	7.96	0.33	0.49
20	A'	428	411	0.81	0.42	0.67	0.80
21	A'	369	354	9.53	2.83	0.32	0.48
22	A'	193	185	5.03	0.28	0.65	0.79
23	A"	3139	3015	42.23	18.45	0.75	0.86
24	A"	3132	3007	6.48	58.87	0.75	0.86
25	A"	3109	2986	7.12	89.11	0.75	0.86
26	A"	1517	1457	5.29	19.91	0.75	0.86
27	A"	1506	1446	7.85	17.03	0.75	0.86
28	A"	1307	1255	0.53	12.07	0.75	0.86
29	A"	1194	1146	4.51	1.74	0.75	0.86
30	A"	1077	1034	7.35	0.78	0.75	0.86
31	A"	818	786	0.61	0.19	0.75	0.86
32	A"	604	580	5.54	1.39	0.75	0.86
33	A"	268	258	0.99	0.01	0.75	0.86
34	A"	155	149	4.12	0.01	0.75	0.86
35	A"	66	63	0.00	0.35	0.75	0.86
36	A"	56	54	0.93	0.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.316	0.026	0.000
C2	-0.908	-0.525	0.000
O3	0.000	0.478	0.000
O4	-0.611	-1.700	0.000
C5	1.387	0.071	0.000
C6	2.231	1.332	0.000
H7	-3.028	-0.799	0.000
H8	-2.474	0.655	0.882
H9	-2.474	0.655	-0.882
H10	1.573	-0.550	0.883
H11	1.573	-0.550	-0.883
H12	3.294	1.067	0.000
H13	2.028	1.939	-0.888
H14	2.028	1.939	0.888

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5115	2.3594	2.4258	3.7031	4.7308	1.0905	1.0951	1.0951	4.0292	4.0292	5.7059	4.8284	4.8284
C2	1.5115		1.3533	1.2116	2.3715	3.6476	2.1378	2.1504	2.1504	2.6340	2.6340	4.4942	3.9346	3.9346
O3	2.3594	1.3533		2.2618	1.4457	2.3891	3.2868	2.6328	2.6328	2.0761	2.0761	3.3467	2.6523	2.6523
O4	2.4258	1.2116	2.2618		2.6695	4.1553	2.5799	3.1301	3.1301	2.6215	2.6215	4.7859	4.5817	4.5817
C5	3.7031	2.3715	1.4457	2.6695		1.5173	4.5005	4.0038	4.0038	1.0950	1.0950	2.1517	2.1655	2.1655
C6	4.7308	3.6476	2.3891	4.1553	1.5173		5.6751	4.8352	4.8352	2.1797	2.1797	1.0955	1.0949	1.0949
H7	1.0905	2.1378	3.2868	2.5799	4.5005	5.6751		1.7891	1.7891	4.6923	4.6923	6.5926	5.8182	5.8182
H8	1.0951	2.1504	2.6328	3.1301	4.0038	4.8352	1.7891		1.7639	4.2231	4.5770	5.8503	5.0047	4.6815
H9	1.0951	2.1504	2.6328	3.1301	4.0038	4.8352	1.7891	1.7639		4.5770	4.2231	5.8503	4.6815	5.0047
H10	4.0292	2.6340	2.0761	2.6215	1.0950	2.1797	4.6923	4.2231	4.5770		1.7659	2.5209	3.0880	2.5301
H11	4.0292	2.6340	2.0761	2.6215	1.0950	2.1797	4.6923	4.5770	4.2231	1.7659		2.5209	2.5301	3.0880
H12	5.7059	4.4942	3.3467	4.7859	2.1517	1.0955	6.5926	5.8503	5.8503	2.5209	2.5209		1.7760	1.7760
H13	4.8284	3.9346	2.6523	4.5817	2.1655	1.0949	5.8182	5.0047	4.6815	3.0880	2.5301	1.7760		1.7751
H14	4.8284	3.9346	2.6523	4.5817	2.1655	1.0949	5.8182	4.6815	5.0047	2.5301	3.0880	1.7760	1.7751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.773	C1	C2	O4	125.600
C2	C1	H7	109.433	C2	C1	H8	110.151
C2	C1	H9	110.151	C2	O3	C5	115.798
O3	C2	O4	123.627	O3	C5	C6	107.448
O3	C5	H10	108.821	O3	C5	H11	108.821
C5	C6	H12	109.826	C5	C6	H13	110.960
C5	C6	H14	110.960	C6	C5	H10	112.097
C6	C5	H11	112.097	H7	C1	H8	109.894
H7	C1	H9	109.894	H8	C1	H9	107.293
H10	C5	H11	107.482	H12	C6	H13	108.347
H12	C6	H14	108.347	H13	C6	H14	108.317

All results from a given calculation for C₄H₈O₂ (Ethyl acetate)

using model chemistry: B3LYP/6-31G*

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	C	-0.523
2	C	0.602
3	O	-0.452
4	O	-0.469
5	C	-0.032
6	C	-0.460
7	H	0.182
8	H	0.180
9	H	0.180
10	H	0.159
11	H	0.159
12	H	0.152
13	H	0.161
14	H	0.161

	x	y	z	Total
	0.307	1.936	0.000	1.960
CHELPG
AIM
ESP

	x	y	z
x	8.526	0.487	0.000
y	0.487	7.307	0.000
z	0.000	0.000	5.605

<r²>	202.089
(<r²>)^1/2	14.216

All results from a given calculation for C4H8O2 (Ethyl acetate)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₄H₈O₂ (Ethyl acetate)