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	hartrees
Energy at 0K	-307.375536
Energy at 298.15K
HF Energy	-307.086633
Nuclear repulsion energy	243.135029

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'	3218	3054	7.13	63.48	0.69	0.81
2	A'	3170	3009	23.47	69.73	0.73	0.84
3	A'	3108	2950	16.74	66.96	0.12	0.22
4	A'	3104	2946	1.42	123.36	0.01	0.02
5	A'	3094	2936	15.24	101.50	0.01	0.02
6	A'	1824	1732	209.57	3.54	0.38	0.55
7	A'	1567	1488	4.48	0.94	0.73	0.84
8	A'	1548	1469	2.51	23.41	0.75	0.86
9	A'	1522	1445	12.95	14.97	0.73	0.85
10	A'	1471	1396	5.10	5.87	0.74	0.85
11	A'	1446	1373	49.19	2.54	0.74	0.85
12	A'	1425	1353	8.11	3.17	0.63	0.77
13	A'	1302	1236	413.88	0.36	0.23	0.37
14	A'	1163	1104	14.31	6.81	0.17	0.30
15	A'	1097	1042	103.42	3.11	0.71	0.83
16	A'	1035	983	5.81	1.57	0.27	0.42
17	A'	962	913	6.89	1.92	0.24	0.39
18	A'	874	830	10.08	10.49	0.31	0.47
19	A'	643	610	6.92	8.02	0.33	0.49
20	A'	431	409	0.75	0.41	0.70	0.82
21	A'	372	353	9.71	2.81	0.32	0.48
22	A'	196	186	5.03	0.27	0.64	0.78
23	A"	3181	3020	37.29	19.35	0.75	0.86
24	A"	3175	3013	5.54	56.38	0.75	0.86
25	A"	3152	2991	7.67	82.86	0.75	0.86
26	A"	1537	1459	5.39	19.47	0.75	0.86
27	A"	1526	1448	7.99	16.69	0.75	0.86
28	A"	1320	1253	0.45	11.78	0.75	0.86
29	A"	1210	1148	4.53	1.90	0.75	0.86
30	A"	1089	1034	6.62	0.86	0.75	0.86
31	A"	829	787	0.48	0.19	0.75	0.86
32	A"	606	575	5.93	1.43	0.75	0.86
33	A"	273	259	1.03	0.01	0.75	0.86
34	A"	156	148	4.35	0.01	0.75	0.86
35	A"	68	65	0.00	0.37	0.75	0.86
36	A"	56	53	0.87	0.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.313	0.031	0.000
C2	-0.909	-0.520	0.000
O3	0.000	0.484	0.000
O4	-0.609	-1.697	0.000
C5	1.384	0.065	0.000
C6	2.230	1.321	0.000
H7	-3.024	-0.794	0.000
H8	-2.468	0.658	0.881
H9	-2.468	0.658	-0.881
H10	1.566	-0.554	0.882
H11	1.566	-0.554	-0.882
H12	3.291	1.055	0.000
H13	2.026	1.926	-0.886
H14	2.026	1.926	0.886

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5082	2.3566	2.4264	3.6972	4.7226	1.0886	1.0926	1.0926	4.0201	4.0201	5.6963	4.8166	4.8166
C2	1.5082		1.3542	1.2146	2.3666	3.6391	2.1327	2.1438	2.1438	2.6270	2.6270	4.4852	3.9219	3.9219
O3	2.3566	1.3542		2.2649	1.4463	2.3822	3.2825	2.6264	2.6264	2.0752	2.0752	3.3400	2.6399	2.6399
O4	2.4264	1.2146	2.2649		2.6613	4.1443	2.5779	3.1269	3.1269	2.6109	2.6109	4.7737	4.5673	4.5673
C5	3.6972	2.3666	1.4463	2.6613		1.5142	4.4909	3.9961	3.9961	1.0927	1.0927	2.1481	2.1587	2.1587
C6	4.7226	3.6391	2.3822	4.1443	1.5142		5.6635	4.8260	4.8260	2.1760	2.1760	1.0934	1.0923	1.0923
H7	1.0886	2.1327	3.2825	2.5779	4.4909	5.6635		1.7865	1.7865	4.6795	4.6795	6.5795	5.8034	5.8034
H8	1.0926	2.1438	2.6264	3.1269	3.9961	4.8260	1.7865		1.7622	4.2119	4.5660	5.8395	4.9927	4.6694
H9	1.0926	2.1438	2.6264	3.1269	3.9961	4.8260	1.7865	1.7622		4.5660	4.2119	5.8395	4.6694	4.9927
H10	4.0201	2.6270	2.0752	2.6109	1.0927	2.1760	4.6795	4.2119	4.5660		1.7636	2.5184	3.0803	2.5225
H11	4.0201	2.6270	2.0752	2.6109	1.0927	2.1760	4.6795	4.5660	4.2119	1.7636		2.5184	2.5225	3.0803
H12	5.6963	4.4852	3.3400	4.7737	2.1481	1.0934	6.5795	5.8395	5.8395	2.5184	2.5184		1.7733	1.7733
H13	4.8166	3.9219	2.6399	4.5673	2.1587	1.0923	5.8034	4.9927	4.6694	3.0803	2.5225	1.7733		1.7723
H14	4.8166	3.9219	2.6399	4.5673	2.1587	1.0923	5.8034	4.6694	4.9927	2.5225	3.0803	1.7733	1.7723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.714	C1	C2	O4	125.685
C2	C1	H7	109.356	C2	C1	H8	110.004
C2	C1	H9	110.004	C2	O3	C5	115.312
O3	C2	O4	123.601	O3	C5	C6	107.135
O3	C5	H10	108.841	O3	C5	H11	108.841
C5	C6	H12	109.878	C5	C6	H13	110.786
C5	C6	H14	110.786	C6	C5	H10	112.165
C6	C5	H11	112.165	H7	C1	H8	109.977
H7	C1	H9	109.977	H8	C1	H9	107.503
H10	C5	H11	107.616	H12	C6	H13	108.444
H12	C6	H14	108.444	H13	C6	H14	108.430

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

using model chemistry: B2PLYP/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	-0.539
2	C	0.601
3	O	-0.472
4	O	-0.464
5	C	-0.039
6	C	-0.476
7	H	0.189
8	H	0.187
9	H	0.187
10	H	0.166
11	H	0.166
12	H	0.159
13	H	0.167
14	H	0.167

	x	y	z	Total
	0.314	1.890	0.000	1.915
CHELPG
AIM
ESP

	x	y	z
x	8.363	0.475	0.000
y	0.475	7.260	0.001
z	0.000	0.001	5.557

<r²>	201.522
(<r²>)^1/2	14.196

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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