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	hartrees
Energy at 0K	-305.835399
Energy at 298.15K
HF Energy	-305.835399
Nuclear repulsion energy	239.293812

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'	3135	3081	9.90	69.45	0.66	0.80
2	A'	3084	3032	25.89	72.90	0.72	0.84
3	A'	3023	2972	7.98	39.19	0.01	0.01
4	A'	3022	2971	8.76	164.09	0.05	0.09
5	A'	3013	2961	16.97	99.25	0.03	0.06
6	A'	1712	1683	128.41	1.34	0.42	0.59
7	A'	1547	1521	6.50	4.04	0.72	0.84
8	A'	1534	1508	4.63	27.65	0.75	0.86
9	A'	1502	1477	19.40	19.62	0.74	0.85
10	A'	1433	1408	9.15	6.84	0.62	0.76
11	A'	1406	1382	28.04	7.58	0.65	0.78
12	A'	1377	1353	3.75	5.03	0.75	0.86
13	A'	1191	1171	312.09	1.02	0.27	0.42
14	A'	1120	1101	9.33	5.58	0.18	0.31
15	A'	1012	994	174.60	1.81	0.48	0.65
16	A'	995	978	0.58	2.38	0.60	0.75
17	A'	894	879	8.07	1.27	0.53	0.69
18	A'	800	786	7.63	15.13	0.27	0.42
19	A'	605	595	3.15	10.57	0.33	0.50
20	A'	402	395	0.38	0.48	0.54	0.70
21	A'	349	343	11.21	3.43	0.36	0.53
22	A'	183	180	4.72	0.32	0.66	0.80
23	A"	3099	3047	39.84	16.59	0.75	0.86
24	A"	3085	3032	6.24	57.72	0.75	0.86
25	A"	3062	3010	8.14	87.17	0.75	0.86
26	A"	1526	1500	6.82	24.71	0.75	0.86
27	A"	1515	1490	10.19	21.63	0.75	0.86
28	A"	1285	1263	0.17	12.45	0.75	0.86
29	A"	1157	1137	4.08	5.57	0.75	0.86
30	A"	1072	1054	8.88	0.41	0.75	0.86
31	A"	828	814	2.31	0.08	0.75	0.86
32	A"	580	570	2.73	1.38	0.75	0.86
33	A"	256	252	1.51	0.01	0.75	0.86
34	A"	150	147	5.32	0.01	0.75	0.86
35	A"	59	58	1.21	0.13	0.75	0.86
36	A"	32	31	0.34	0.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.335	0.082	0.000
C2	-0.943	-0.530	0.000
O3	0.000	0.500	0.000
O4	-0.639	-1.726	0.000
C5	1.425	0.035	0.000
C6	2.268	1.310	0.000
H7	-3.082	-0.718	0.000
H8	-2.456	0.719	0.888
H9	-2.456	0.719	-0.888
H10	1.598	-0.584	0.891
H11	1.598	-0.584	-0.891
H12	3.337	1.053	0.000
H13	2.042	1.909	-0.892
H14	2.042	1.909	0.892

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5206	2.3721	2.4786	3.7602	4.7636	1.0941	1.0989	1.0989	4.0871	4.0871	5.7546	4.8264	4.8264
C2	1.5206		1.3960	1.2341	2.4339	3.7000	2.1473	2.1530	2.1530	2.6928	2.6928	4.5631	3.9563	3.9563
O3	2.3721	1.3960		2.3156	1.4990	2.4080	3.3136	2.6206	2.6206	2.1265	2.1265	3.3826	2.6366	2.6366
O4	2.4786	1.2341	2.3156		2.7128	4.2029	2.6424	3.1722	3.1722	2.6648	2.6648	4.8510	4.6039	4.6039
C5	3.7602	2.4339	1.4990	2.7128		1.5286	4.5690	4.0394	4.0394	1.0983	1.0983	2.1665	2.1656	2.1656
C6	4.7636	3.7000	2.4080	4.2029	1.5286		5.7208	4.8426	4.8426	2.1975	2.1975	1.0998	1.0981	1.0981
H7	1.0941	2.1473	3.3136	2.6424	4.5690	5.7208		1.8005	1.8005	4.7655	4.7655	6.6586	5.8266	5.8266
H8	1.0989	2.1530	2.6206	3.1722	4.0394	4.8426	1.8005		1.7752	4.2580	4.6144	5.8702	4.9819	4.6530
H9	1.0989	2.1530	2.6206	3.1722	4.0394	4.8426	1.8005	1.7752		4.6144	4.2580	5.8702	4.6530	4.9819
H10	4.0871	2.6928	2.1265	2.6648	1.0983	2.1975	4.7655	4.2580	4.6144		1.7815	2.5492	3.0970	2.5321
H11	4.0871	2.6928	2.1265	2.6648	1.0983	2.1975	4.7655	4.6144	4.2580	1.7815		2.5492	2.5321	3.0970
H12	5.7546	4.5631	3.3826	4.8510	2.1665	1.0998	6.6586	5.8702	5.8702	2.5492	2.5492		1.7903	1.7903
H13	4.8264	3.9563	2.6366	4.6039	2.1656	1.0981	5.8266	4.9819	4.6530	3.0970	2.5321	1.7903		1.7848
H14	4.8264	3.9563	2.6366	4.6039	2.1656	1.0981	5.8266	4.6530	4.9819	2.5321	3.0970	1.7903	1.7848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.767	C1	C2	O4	127.953
C2	C1	H7	109.330	C2	C1	H8	109.496
C2	C1	H9	109.496	C2	O3	C5	114.394
O3	C2	O4	123.280	O3	C5	C6	105.373
O3	C5	H10	108.942	O3	C5	H11	108.942
C5	C6	H12	109.957	C5	C6	H13	109.986
C5	C6	H14	109.986	C6	C5	H10	112.529
C6	C5	H11	112.529	H7	C1	H8	110.377
H7	C1	H9	110.377	H8	C1	H9	107.740
H10	C5	H11	108.400	H12	C6	H13	109.084
H12	C6	H14	109.084	H13	C6	H14	108.715

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

using model chemistry: B97D3/3-21G

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	-0.650
2	C	0.611
3	O	-0.482
4	O	-0.477
5	C	-0.177
6	C	-0.602
7	H	0.230
8	H	0.237
9	H	0.237
10	H	0.221
11	H	0.221
12	H	0.201
13	H	0.215
14	H	0.215

	x	y	z	Total
	0.389	1.684	0.000	1.729
CHELPG
AIM
ESP

	x	y	z
x	8.649	0.566	0.000
y	0.566	6.972	0.000
z	0.000	0.000	5.159

<r²>	206.043
(<r²>)^1/2	14.354

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

using model chemistry: B97D3/3-21G

States and conformations

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