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	hartrees
Energy at 0K	-307.591134
Energy at 298.15K
HF Energy	-307.591134
Nuclear repulsion energy	243.559365

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3062	6.54
2	A'	3151	3014	22.52
3	A'	3081	2947	11.09
4	A'	3080	2947	8.20
5	A'	3071	2938	16.02
6	A'	1849	1769	233.97
7	A'	1542	1475	5.91
8	A'	1523	1457	2.31
9	A'	1495	1431	13.48
10	A'	1450	1387	5.72
11	A'	1424	1362	69.39
12	A'	1403	1342	11.14
13	A'	1300	1243	410.86
14	A'	1152	1102	19.62
15	A'	1098	1051	85.90
16	A'	1023	978	5.68
17	A'	964	922	4.17
18	A'	875	838	7.27
19	A'	644	616	6.43
20	A'	429	410	0.84
21	A'	370	354	9.89
22	A'	194	185	5.27
23	A"	3158	3021	34.78
24	A"	3152	3015	4.76
25	A"	3123	2987	9.54
26	A"	1512	1447	6.46
27	A"	1500	1435	9.18
28	A"	1308	1251	0.52
29	A"	1190	1139	4.75
30	A"	1072	1026	8.32
31	A"	816	781	1.00
32	A"	607	581	4.88
33	A"	268	256	1.03
34	A"	155	149	4.15
35	A"	66	63	0.00
36	A"	58	55	1.05

Atom	x (Å)	y (Å)	z (Å)
C1	-2.309	0.029	0.000
C2	-0.906	-0.520	0.000
O3	0.000	0.479	0.000
O4	-0.609	-1.693	0.000
C5	1.379	0.068	0.000
C6	2.229	1.320	0.000
H7	-3.022	-0.795	0.000
H8	-2.468	0.659	0.882
H9	-2.468	0.659	-0.882
H10	1.564	-0.554	0.882
H11	1.564	-0.554	-0.882
H12	3.290	1.050	0.000
H13	2.029	1.929	-0.887
H14	2.029	1.929	0.887

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5070	2.3523	2.4201	3.6878	4.7175	1.0903	1.0948	1.0948	4.0144	4.0144	5.6910	4.8177	4.8177
C2	1.5070		1.3484	1.2101	2.3587	3.6343	2.1344	2.1465	2.1465	2.6224	2.6224	4.4794	3.9236	3.9236
O3	2.3523	1.3484		2.2558	1.4385	2.3819	3.2799	2.6268	2.6268	2.0713	2.0713	3.3390	2.6467	2.6467
O4	2.4201	1.2101	2.2558		2.6555	4.1388	2.5748	3.1248	3.1248	2.6070	2.6070	4.7667	4.5676	4.5676
C5	3.6878	2.3587	1.4385	2.6555		1.5132	4.4847	3.9902	3.9902	1.0953	1.0953	2.1485	2.1617	2.1617
C6	4.7175	3.6343	2.3819	4.1388	1.5132		5.6608	4.8240	4.8240	2.1753	2.1753	1.0953	1.0946	1.0946
H7	1.0903	2.1344	3.2799	2.5748	4.4847	5.6608		1.7885	1.7885	4.6761	4.6761	6.5761	5.8069	5.8069
H8	1.0948	2.1465	2.6268	3.1248	3.9902	4.8240	1.7885		1.7632	4.2099	4.5645	5.8380	4.9962	4.6725
H9	1.0948	2.1465	2.6268	3.1248	3.9902	4.8240	1.7885	1.7632		4.5645	4.2099	5.8380	4.6725	4.9962
H10	4.0144	2.6224	2.0713	2.6070	1.0953	2.1753	4.6761	4.2099	4.5645		1.7650	2.5158	3.0843	2.5259
H11	4.0144	2.6224	2.0713	2.6070	1.0953	2.1753	4.6761	4.5645	4.2099	1.7650		2.5158	2.5259	3.0843
H12	5.6910	4.4794	3.3390	4.7667	2.1485	1.0953	6.5761	5.8380	5.8380	2.5158	2.5158		1.7753	1.7753
H13	4.8177	3.9236	2.6467	4.5676	2.1617	1.0946	5.8069	4.9962	4.6725	3.0843	2.5259	1.7753		1.7748
H14	4.8177	3.9236	2.6467	4.5676	2.1617	1.0946	5.8069	4.6725	4.9962	2.5259	3.0843	1.7753	1.7748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.819	C1	C2	O4	125.572
C2	C1	H7	109.478	C2	C1	H8	110.166
C2	C1	H9	110.166	C2	O3	C5	115.597
O3	C2	O4	123.609	O3	C5	C6	107.573
O3	C5	H10	108.904	O3	C5	H11	108.904
C5	C6	H12	109.872	C5	C6	H13	110.958
C5	C6	H14	110.958	C6	C5	H10	112.018
C6	C5	H11	112.018	H7	C1	H8	109.869
H7	C1	H9	109.869	H8	C1	H9	107.268
H10	C5	H11	107.356	H12	C6	H13	108.320
H12	C6	H14	108.320	H13	C6	H14	108.328

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

using model chemistry: B3PW91/6-31G*

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	-0.598
2	C	0.609
3	O	-0.450
4	O	-0.473
5	C	-0.085
6	C	-0.530
7	H	0.207
8	H	0.204
9	H	0.204
10	H	0.183
11	H	0.183
12	H	0.176
13	H	0.184
14	H	0.184

	x	y	z	Total
	0.304	1.950	0.000	1.974
CHELPG
AIM
ESP

	x	y	z
x	8.497	0.474	0.000
y	0.474	7.311	0.000
z	0.000	0.000	5.623

<r²>	200.800
(<r²>)^1/2	14.170

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

using model chemistry: B3PW91/6-31G*

States and conformations

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