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	hartrees
Energy at 0K	-303.572410
Energy at 298.15K
HF Energy	-303.572410
Nuclear repulsion energy	233.898455

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'	3385	3132	0.34	35.62	0.74	0.85
2	A'	3376	3123	1.17	41.38	0.72	0.84
3	A'	3215	2974	1.22	48.70	0.01	0.02
4	A'	3205	2966	0.35	51.81	0.00	0.00
5	A'	3168	2931	6.15	40.70	0.08	0.15
6	A'	1781	1648	60.74	1.10	0.30	0.46
7	A'	1641	1518	3.16	9.11	0.74	0.85
8	A'	1616	1495	8.25	17.34	0.75	0.86
9	A'	1603	1483	5.18	15.96	0.74	0.85
10	A'	1520	1406	0.38	8.59	0.61	0.76
11	A'	1481	1370	1.60	7.02	0.63	0.77
12	A'	1405	1300	20.40	2.61	0.69	0.82
13	A'	1207	1117	196.40	0.54	0.74	0.85
14	A'	1169	1081	6.19	5.45	0.27	0.42
15	A'	1072	992	19.57	4.34	0.75	0.86
16	A'	1012	936	31.08	1.55	0.32	0.48
17	A'	924	855	3.49	3.37	0.64	0.78
18	A'	847	783	3.82	7.10	0.16	0.28
19	A'	575	532	4.20	9.32	0.35	0.52
20	A'	389	360	0.20	0.40	0.66	0.80
21	A'	334	309	3.79	3.67	0.39	0.56
22	A'	178	165	2.29	0.18	0.52	0.68
23	A"	3382	3129	1.94	23.54	0.75	0.86
24	A"	3363	3111	0.26	32.46	0.75	0.86
25	A"	3269	3024	7.07	29.00	0.75	0.86
26	A"	1629	1507	3.24	18.75	0.75	0.86
27	A"	1615	1494	4.19	17.69	0.75	0.86
28	A"	1306	1208	0.17	12.67	0.75	0.86
29	A"	1164	1077	4.08	4.21	0.75	0.86
30	A"	1061	981	5.38	1.05	0.75	0.86
31	A"	833	770	1.64	0.03	0.75	0.86
32	A"	513	475	1.18	0.84	0.75	0.86
33	A"	218	201	0.93	0.01	0.75	0.86
34	A"	145	134	2.01	0.01	0.75	0.86
35	A"	22	20	0.03	0.50	0.75	0.86
36	A"	7	7	0.11	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.410	0.127	0.000
C2	-0.966	-0.511	0.000
O3	0.000	0.580	0.000
O4	-0.657	-1.738	0.000
C5	1.402	0.011	0.000
C6	2.391	1.227	0.000
H7	-3.168	-0.681	0.000
H8	-2.552	0.761	0.900
H9	-2.552	0.761	-0.900
H10	1.557	-0.630	0.905
H11	1.557	-0.630	-0.905
H12	3.436	0.857	0.000
H13	2.235	1.853	-0.901
H14	2.235	1.853	0.901

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5796	2.4523	2.5604	3.8144	4.9254	1.1078	1.1096	1.1096	4.1390	4.1390	5.8919	5.0369	5.0369
C2	1.5796		1.4570	1.2653	2.4250	3.7798	2.2085	2.2237	2.2237	2.6825	2.6825	4.6097	4.0802	4.0802
O3	2.4523	1.4570		2.4095	1.5132	2.4769	3.4092	2.7119	2.7119	2.1696	2.1696	3.4476	2.7258	2.7258
O4	2.5604	1.2653	2.4095		2.7024	4.2522	2.7242	3.2631	3.2631	2.6357	2.6357	4.8466	4.6986	4.6986
C5	3.8144	2.4250	1.5132	2.7024		1.5665	4.6221	4.1241	4.1241	1.1201	1.1201	2.2026	2.2130	2.2130
C6	4.9254	3.7798	2.4769	4.2522	1.5665		5.8767	5.0456	5.0456	2.2278	2.2278	1.1091	1.1083	1.1083
H7	1.1078	2.2085	3.4092	2.7242	4.6221	5.8767		1.8078	1.8078	4.8106	4.8106	6.7806	6.0352	6.0352
H8	1.1096	2.2237	2.7119	3.2631	4.1241	5.0456	1.8078		1.7999	4.3380	4.6984	6.0563	5.2300	4.9101
H9	1.1096	2.2237	2.7119	3.2631	4.1241	5.0456	1.8078	1.7999		4.6984	4.3380	6.0563	4.9101	5.2300
H10	4.1390	2.6825	2.1696	2.6357	1.1201	2.2278	4.8106	4.3380	4.6984		1.8095	2.5618	3.1447	2.5747
H11	4.1390	2.6825	2.1696	2.6357	1.1201	2.2278	4.8106	4.6984	4.3380	1.8095		2.5618	2.5747	3.1447
H12	5.8919	4.6097	3.4476	4.8466	2.2026	1.1091	6.7806	6.0563	6.0563	2.5618	2.5618		1.8021	1.8021
H13	5.0369	4.0802	2.7258	4.6986	2.2130	1.1083	6.0352	5.2300	4.9101	3.1447	2.5747	1.8021		1.8018
H14	5.0369	4.0802	2.7258	4.6986	2.2130	1.1083	6.0352	4.9101	5.2300	2.5747	3.1447	1.8021	1.8018

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.651	C1	C2	O4	127.974
C2	C1	H7	109.275	C2	C1	H8	110.343
C2	C1	H9	110.343	C2	O3	C5	109.445
O3	C2	O4	124.376	O3	C5	C6	107.066
O3	C5	H10	110.066	O3	C5	H11	110.066
C5	C6	H12	109.634	C5	C6	H13	110.482
C5	C6	H14	110.482	C6	C5	H10	110.951
C6	C5	H11	110.951	H7	C1	H8	109.232
H7	C1	H9	109.232	H8	C1	H9	108.391
H10	C5	H11	107.756	H12	C6	H13	108.727
H12	C6	H14	108.727	H13	C6	H14	108.746

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

using model chemistry: BLYP/STO-3G

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	-0.232
2	C	0.176
3	O	-0.147
4	O	-0.198
5	C	-0.048
6	C	-0.215
7	H	0.087
8	H	0.087
9	H	0.087
10	H	0.081
11	H	0.081
12	H	0.080
13	H	0.081
14	H	0.081

	x	y	z	Total
	0.496	1.045	0.000	1.156
CHELPG
AIM
ESP

	x	y	z
x	5.915	0.476	0.000
y	0.476	4.415	0.000
z	0.000	0.000	2.822

<r²>	213.007
(<r²>)^1/2	14.595

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

using model chemistry: BLYP/STO-3G

States and conformations

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