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	hartrees
Energy at 0K	-307.635579
Energy at 298.15K
HF Energy	-307.635579
Nuclear repulsion energy	242.111759

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'	3117	3072	9.46	66.79	0.67	0.80
2	A'	3064	3020	28.60	78.81	0.70	0.82
3	A'	3006	2963	6.13	133.29	0.00	0.01
4	A'	3002	2958	17.29	121.12	0.06	0.12
5	A'	2993	2950	20.26	174.74	0.01	0.01
6	A'	1747	1722	252.37	4.51	0.25	0.40
7	A'	1492	1470	5.71	1.23	0.73	0.84
8	A'	1474	1452	2.93	14.58	0.75	0.86
9	A'	1449	1428	14.30	9.05	0.66	0.79
10	A'	1399	1379	7.37	4.06	0.72	0.84
11	A'	1375	1355	18.24	0.23	0.57	0.73
12	A'	1364	1344	21.37	3.94	0.70	0.82
13	A'	1213	1196	377.49	0.49	0.18	0.31
14	A'	1113	1097	7.62	6.89	0.12	0.22
15	A'	1025	1010	155.58	2.78	0.69	0.82
16	A'	992	977	6.94	1.44	0.22	0.36
17	A'	917	904	15.54	2.04	0.11	0.20
18	A'	832	820	10.23	8.37	0.30	0.46
19	A'	623	614	2.88	9.11	0.31	0.47
20	A'	427	421	0.82	0.55	0.60	0.75
21	A'	361	356	7.88	3.90	0.30	0.46
22	A'	190	187	5.13	0.36	0.62	0.76
23	A"	3075	3030	44.11	21.21	0.75	0.86
24	A"	3069	3025	7.22	58.00	0.75	0.86
25	A"	3040	2996	7.05	90.55	0.75	0.86
26	A"	1462	1441	6.45	11.06	0.75	0.86
27	A"	1453	1432	9.12	9.08	0.75	0.86
28	A"	1273	1254	0.59	9.57	0.75	0.86
29	A"	1153	1137	3.56	1.17	0.75	0.86
30	A"	1041	1026	4.88	0.17	0.75	0.86
31	A"	803	791	0.70	0.17	0.75	0.86
32	A"	590	581	4.03	1.46	0.75	0.86
33	A"	264	260	0.95	0.06	0.75	0.86
34	A"	150	148	4.84	0.02	0.75	0.86
35	A"	62	61	0.36	0.38	0.75	0.86
36	A"	15	15	0.51	0.15	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.320	0.033	0.000
C2	-0.917	-0.527	0.000
O3	0.000	0.480	0.000
O4	-0.626	-1.705	0.000
C5	1.399	0.071	0.000
C6	2.244	1.328	0.000
H7	-3.038	-0.787	0.000
H8	-2.474	0.664	0.883
H9	-2.474	0.664	-0.883
H10	1.582	-0.549	0.885
H11	1.582	-0.549	-0.885
H12	3.306	1.056	0.000
H13	2.045	1.936	-0.889
H14	2.045	1.936	0.889

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5117	2.3630	2.4272	3.7195	4.7445	1.0906	1.0952	1.0952	4.0441	4.0441	5.7182	4.8445	4.8445
C2	1.5117		1.3617	1.2125	2.3914	3.6650	2.1377	2.1498	2.1498	2.6512	2.6512	4.5092	3.9536	3.9536
O3	2.3630	1.3617		2.2721	1.4574	2.3991	3.2921	2.6328	2.6328	2.0845	2.0845	3.3554	2.6634	2.6634
O4	2.4272	1.2125	2.2721		2.6928	4.1756	2.5807	3.1305	3.1305	2.6452	2.6452	4.8039	4.6022	4.6022
C5	3.7195	2.3914	1.4574	2.6928		1.5153	4.5194	4.0157	4.0157	1.0958	1.0958	2.1462	2.1652	2.1652
C6	4.7445	3.6650	2.3991	4.1756	1.5153		5.6903	4.8452	4.8452	2.1781	2.1781	1.0961	1.0950	1.0950
H7	1.0906	2.1377	3.2921	2.5807	4.5194	5.6903		1.7899	1.7899	4.7109	4.7109	6.6063	5.8353	5.8353
H8	1.0952	2.1498	2.6328	3.1305	4.0157	4.8452	1.7899		1.7651	4.2333	4.5876	5.8593	5.0175	4.6945
H9	1.0952	2.1498	2.6328	3.1305	4.0157	4.8452	1.7899	1.7651		4.5876	4.2333	5.8593	4.6945	5.0175
H10	4.0441	2.6512	2.0845	2.6452	1.0958	2.1781	4.7109	4.2333	4.5876		1.7704	2.5153	3.0880	2.5276
H11	4.0441	2.6512	2.0845	2.6452	1.0958	2.1781	4.7109	4.5876	4.2333	1.7704		2.5153	2.5276	3.0880
H12	5.7182	4.5092	3.3554	4.8039	2.1462	1.0961	6.6063	5.8593	5.8593	2.5153	2.5153		1.7760	1.7760
H13	4.8445	3.9536	2.6634	4.6022	2.1652	1.0950	5.8353	5.0175	4.6945	3.0880	2.5276	1.7760		1.7775
H14	4.8445	3.9536	2.6634	4.6022	2.1652	1.0950	5.8353	4.6945	5.0175	2.5276	3.0880	1.7760	1.7775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.535	C1	C2	O4	125.634
C2	C1	H7	109.396	C2	C1	H8	110.078
C2	C1	H9	110.078	C2	O3	C5	116.007
O3	C2	O4	123.831	O3	C5	C6	107.598
O3	C5	H10	108.628	O3	C5	H11	108.628
C5	C6	H12	109.496	C5	C6	H13	111.071
C5	C6	H14	111.071	C6	C5	H10	112.063
C6	C5	H11	112.063	H7	C1	H8	109.946
H7	C1	H9	109.946	H8	C1	H9	107.377
H10	C5	H11	107.766	H12	C6	H13	108.299
H12	C6	H14	108.299	H13	C6	H14	108.519

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

using model chemistry: B97D3/TZVP

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	-0.356
2	C	0.227
3	O	-0.180
4	O	-0.302
5	C	-0.069
6	C	-0.295
7	H	0.141
8	H	0.130
9	H	0.130
10	H	0.119
11	H	0.119
12	H	0.109
13	H	0.114
14	H	0.114

	x	y	z	Total
	0.389	1.984	0.000	2.022
CHELPG
AIM
ESP

	x	y	z
x	9.959	0.572	0.000
y	0.572	8.588	0.000
z	0.000	0.000	6.639

<r²>	203.811
(<r²>)^1/2	14.276

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

using model chemistry: B97D3/TZVP

States and conformations

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