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	hartrees
Energy at 0K	-59.303524
Energy at 298.15K
HF Energy	-59.303524
Nuclear repulsion energy	133.315763

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'	3149	3068	14.07	67.46	0.70	0.83
2	A'	3090	3011	42.05	77.13	0.72	0.84
3	A'	3027	2950	19.76	120.39	0.07	0.13
4	A'	3021	2944	4.72	163.46	0.00	0.01
5	A'	3002	2926	27.03	126.29	0.02	0.04
6	A'	1662	1620	204.65	2.95	0.39	0.56
7	A'	1531	1492	9.99	1.09	0.74	0.85
8	A'	1516	1478	4.04	23.08	0.74	0.85
9	A'	1494	1455	29.43	14.64	0.68	0.81
10	A'	1441	1404	9.79	3.60	0.75	0.86
11	A'	1427	1390	38.09	2.55	0.74	0.85
12	A'	1398	1362	1.30	3.67	0.69	0.82
13	A'	1247	1215	397.17	0.24	0.60	0.75
14	A'	1132	1103	4.94	9.26	0.15	0.27
15	A'	1052	1026	148.73	4.55	0.67	0.80
16	A'	1017	992	6.75	2.82	0.31	0.47
17	A'	921	898	25.50	2.24	0.32	0.48
18	A'	811	790	11.19	16.07	0.26	0.41
19	A'	611	595	7.68	11.39	0.33	0.50
20	A'	412	402	0.73	0.79	0.62	0.77
21	A'	349	340	9.64	4.53	0.33	0.50
22	A'	179	175	6.72	0.40	0.64	0.78
23	A"	3110	3031	67.91	9.72	0.75	0.86
24	A"	3104	3025	11.16	60.29	0.75	0.86
25	A"	3080	3002	2.02	103.87	0.75	0.86
26	A"	1506	1468	8.38	15.40	0.75	0.86
27	A"	1495	1457	13.12	13.90	0.75	0.86
28	A"	1282	1250	0.29	13.33	0.75	0.86
29	A"	1173	1143	5.08	2.53	0.75	0.86
30	A"	1078	1051	6.63	0.64	0.75	0.86
31	A"	813	792	1.05	0.16	0.75	0.86
32	A"	574	560	6.14	1.66	0.75	0.86
33	A"	248	242	1.91	0.04	0.75	0.86
34	A"	149	145	7.66	0.01	0.75	0.86
35	A"	57	56	0.04	0.43	0.75	0.86
36	A"	46	44	1.31	0.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.358	-0.003	0.000
C2	-0.938	-0.547	0.000
O3	0.000	0.483	0.000
O4	-0.613	-1.755	0.000
C5	1.442	0.094	0.000
C6	2.249	1.396	0.000
H7	-3.063	-0.836	0.000
H8	-2.518	0.625	0.884
H9	-2.518	0.625	-0.884
H10	1.632	-0.520	0.889
H11	1.632	-0.520	-0.889
H12	3.323	1.166	0.000
H13	2.023	1.995	-0.889
H14	2.023	1.995	0.889

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5205	2.4073	2.4724	3.8014	4.8149	1.0916	1.0961	1.0961	4.1200	4.1200	5.7998	4.8961	4.8961
C2	1.5205		1.3928	1.2507	2.4650	3.7328	2.1446	2.1567	2.1567	2.7193	2.7193	4.5924	4.0024	4.0024
O3	2.4073	1.3928		2.3200	1.4939	2.4277	3.3349	2.6727	2.6727	2.1114	2.1114	3.3925	2.6776	2.6776
O4	2.4724	1.2507	2.3200		2.7644	4.2569	2.6165	3.1738	3.1738	2.7120	2.7120	4.9013	4.6692	4.6692
C5	3.8014	2.4650	1.4939	2.7644		1.5321	4.6003	4.0927	4.0927	1.0966	1.0966	2.1648	2.1781	2.1781
C6	4.8149	3.7328	2.4277	4.2569	1.5321		5.7623	4.9098	4.9098	2.2005	2.2005	1.0982	1.0961	1.0961
H7	1.0916	2.1446	3.3349	2.6165	4.6003	5.7623		1.7923	1.7923	4.7887	4.7887	6.6925	5.8882	5.8882
H8	1.0961	2.1567	2.6727	3.1738	4.0927	4.9098	1.7923		1.7684	4.3049	4.6558	5.9326	5.0638	4.7431
H9	1.0961	2.1567	2.6727	3.1738	4.0927	4.9098	1.7923	1.7684		4.6558	4.3049	5.9326	4.7431	5.0638
H10	4.1200	2.7193	2.1114	2.7120	1.0966	2.2005	4.7887	4.3049	4.6558		1.7781	2.5479	3.1050	2.5454
H11	4.1200	2.7193	2.1114	2.7120	1.0966	2.2005	4.7887	4.6558	4.3049	1.7781		2.5479	2.5454	3.1050
H12	5.7998	4.5924	3.3925	4.9013	2.1648	1.0982	6.6925	5.9326	5.9326	2.5479	2.5479		1.7807	1.7807
H13	4.8961	4.0024	2.6776	4.6692	2.1781	1.0961	5.8882	5.0638	4.7431	3.1050	2.5454	1.7807		1.7784
H14	4.8961	4.0024	2.6776	4.6692	2.1781	1.0961	5.8882	4.7431	5.0638	2.5454	3.1050	1.7807	1.7784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.369	C1	C2	O4	126.018
C2	C1	H7	109.283	C2	C1	H8	109.970
C2	C1	H9	109.970	C2	O3	C5	117.240
O3	C2	O4	122.613	O3	C5	C6	106.691
O3	C5	H10	108.207	O3	C5	H11	108.207
C5	C6	H12	109.678	C5	C6	H13	110.846
C5	C6	H14	110.846	C6	C5	H10	112.615
C6	C5	H11	112.615	H7	C1	H8	110.027
H7	C1	H9	110.027	H8	C1	H9	107.547
H10	C5	H11	108.326	H12	C6	H13	108.484
H12	C6	H14	108.484	H13	C6	H14	108.434

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

using model chemistry: B3LYP/CEP-121G

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	-0.583
2	C	0.186
3	O	-0.216
4	O	-0.180
5	C	-0.101
6	C	-0.450
7	H	0.186
8	H	0.182
9	H	0.182
10	H	0.162
11	H	0.162
12	H	0.149
13	H	0.161
14	H	0.161

	x	y	z	Total
	0.371	2.103	0.000	2.136
CHELPG
AIM
ESP

	x	y	z
x	9.339	0.548	0.000
y	0.548	8.179	0.000
z	0.000	0.000	6.181

<r²>	171.045
(<r²>)^1/2	13.078

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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