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	hartrees
Energy at 0K	-305.911024
Energy at 298.15K
HF Energy	-305.911024
Nuclear repulsion energy	246.015568

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'	3306	2993	13.07	62.05	0.67	0.80
2	A'	3250	2943	41.30	63.87	0.67	0.81
3	A'	3213	2909	15.08	93.44	0.13	0.23
4	A'	3195	2893	4.32	107.80	0.01	0.02
5	A'	3178	2877	21.53	96.11	0.01	0.03
6	A'	2000	1811	325.72	3.58	0.57	0.72
7	A'	1650	1494	4.11	2.14	0.75	0.86
8	A'	1616	1463	1.96	16.11	0.74	0.85
9	A'	1586	1436	14.22	11.17	0.75	0.86
10	A'	1566	1418	7.02	2.34	0.43	0.60
11	A'	1536	1391	100.25	1.73	0.75	0.86
12	A'	1515	1372	10.55	0.80	0.44	0.61
13	A'	1412	1279	492.99	0.83	0.74	0.85
14	A'	1238	1121	43.17	7.00	0.13	0.22
15	A'	1182	1070	77.06	3.22	0.58	0.73
16	A'	1095	992	2.93	2.63	0.23	0.37
17	A'	1020	923	3.10	2.10	0.41	0.58
18	A'	943	854	10.32	8.65	0.31	0.48
19	A'	689	624	12.01	7.06	0.28	0.43
20	A'	457	414	1.20	0.24	0.70	0.82
21	A'	396	359	11.15	2.04	0.24	0.38
22	A'	205	186	5.79	0.22	0.63	0.77
23	A"	3270	2961	61.70	2.22	0.75	0.86
24	A"	3261	2953	9.35	55.56	0.75	0.86
25	A"	3242	2936	0.86	99.41	0.75	0.86
26	A"	1602	1451	4.14	13.76	0.75	0.86
27	A"	1596	1445	5.44	12.56	0.75	0.86
28	A"	1410	1277	1.76	7.97	0.75	0.86
29	A"	1289	1168	5.21	0.72	0.75	0.86
30	A"	1172	1062	9.46	0.45	0.75	0.86
31	A"	869	787	0.06	0.19	0.75	0.86
32	A"	671	607	11.44	1.08	0.75	0.86
33	A"	282	256	0.99	0.01	0.75	0.86
34	A"	157	142	4.70	0.01	0.75	0.86
35	A"	97	88	0.04	0.08	0.75	0.86
36	A"	74	67	0.73	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.293	-0.009	0.000
C2	-0.884	-0.538	0.000
O3	0.000	0.446	0.000
O4	-0.590	-1.683	0.000
C5	1.374	0.089	0.000
C6	2.182	1.370	0.000
H7	-2.989	-0.835	0.000
H8	-2.449	0.612	0.875
H9	-2.449	0.612	-0.875
H10	1.584	-0.514	0.875
H11	1.584	-0.514	-0.875
H12	3.242	1.136	0.000
H13	1.960	1.965	-0.880
H14	1.960	1.965	0.880

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5053	2.3378	2.3881	3.6686	4.6824	1.0801	1.0843	1.0843	4.0068	4.0068	5.6519	4.7709	4.7709
C2	1.5053		1.3223	1.1826	2.3432	3.6103	2.1264	2.1304	2.1304	2.6185	2.6185	4.4518	3.8889	3.8889
O3	2.3378	1.3223		2.2096	1.4198	2.3692	3.2521	2.6062	2.6062	2.0487	2.0487	3.3142	2.6311	2.6311
O4	2.3881	1.1826	2.2096		2.6457	4.1236	2.5446	3.0806	3.0806	2.6192	2.6192	4.7571	4.5371	4.5371
C5	3.6686	2.3432	1.4198	2.6457		1.5140	4.4601	3.9570	3.9570	1.0830	1.0830	2.1408	2.1528	2.1528
C6	4.6824	3.6103	2.3692	4.1236	1.5140		5.6213	4.7735	4.7735	2.1612	2.1612	1.0855	1.0847	1.0847
H7	1.0801	2.1264	3.2521	2.5446	4.4601	5.6213		1.7750	1.7750	4.6674	4.6674	6.5351	5.7541	5.7541
H8	1.0843	2.1304	2.6062	3.0806	3.9570	4.7735	1.7750		1.7503	4.1878	4.5387	5.7816	4.9351	4.6125
H9	1.0843	2.1304	2.6062	3.0806	3.9570	4.7735	1.7750	1.7503		4.5387	4.1878	5.7816	4.6125	4.9351
H10	4.0068	2.6185	2.0487	2.6192	1.0830	2.1612	4.6674	4.1878	4.5387		1.7492	2.4968	3.0599	2.5069
H11	4.0068	2.6185	2.0487	2.6192	1.0830	2.1612	4.6674	4.5387	4.1878	1.7492		2.4968	2.5069	3.0599
H12	5.6519	4.4518	3.3142	4.7571	2.1408	1.0855	6.5351	5.7816	5.7816	2.4968	2.4968		1.7613	1.7613
H13	4.7709	3.8889	2.6311	4.5371	2.1528	1.0847	5.7541	4.9351	4.6125	3.0599	2.5069	1.7613		1.7596
H14	4.7709	3.8889	2.6311	4.5371	2.1528	1.0847	5.7541	4.6125	4.9351	2.5069	3.0599	1.7613	1.7596

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.373	C1	C2	O4	124.928
C2	C1	H7	109.565	C2	C1	H8	109.628
C2	C1	H9	109.628	C2	O3	C5	117.368
O3	C2	O4	123.700	O3	C5	C6	107.672
O3	C5	H10	109.140	O3	C5	H11	109.140
C5	C6	H12	109.789	C5	C6	H13	110.790
C5	C6	H14	110.790	C6	C5	H10	111.571
C6	C5	H11	111.571	H7	C1	H8	110.184
H7	C1	H9	110.184	H8	C1	H9	107.623
H10	C5	H11	107.708	H12	C6	H13	108.499
H12	C6	H14	108.499	H13	C6	H14	108.405

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

using model chemistry: HF/6-31G(2df,p)

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	-0.484
2	C	0.571
3	O	-0.428
4	O	-0.462
5	C	-0.006
6	C	-0.418
7	H	0.173
8	H	0.167
9	H	0.167
10	H	0.143
11	H	0.143
12	H	0.140
13	H	0.146
14	H	0.146

	x	y	z	Total
	0.205	2.090	0.000	2.100
CHELPG
AIM
ESP

	x	y	z
x	7.996	0.403	0.000
y	0.403	7.109	0.000
z	0.000	0.000	5.734

<r²>	198.487
(<r²>)^1/2	14.089

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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