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	hartrees
Energy at 0K	-305.731937
Energy at 298.15K
HF Energy	-305.731937
Nuclear repulsion energy	243.063160

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'	3337	3013	8.84	68.31	0.69	0.81
2	A'	3277	2959	38.43	62.39	0.72	0.84
3	A'	3248	2933	8.72	112.15	0.15	0.26
4	A'	3222	2909	2.78	118.84	0.01	0.02
5	A'	3204	2893	22.55	110.68	0.03	0.06
6	A'	1894	1710	286.09	4.01	0.70	0.82
7	A'	1683	1519	5.73	4.94	0.74	0.85
8	A'	1657	1496	5.35	24.36	0.74	0.85
9	A'	1624	1466	20.53	17.57	0.75	0.86
10	A'	1588	1433	6.55	2.72	0.73	0.84
11	A'	1580	1427	49.78	2.89	0.73	0.85
12	A'	1557	1406	0.33	4.06	0.50	0.67
13	A'	1420	1282	547.68	0.69	0.75	0.85
14	A'	1250	1129	16.22	9.09	0.18	0.30
15	A'	1186	1071	119.18	2.63	0.71	0.83
16	A'	1120	1011	13.27	5.23	0.43	0.60
17	A'	1023	923	13.07	2.16	0.57	0.73
18	A'	916	827	15.91	14.60	0.30	0.46
19	A'	685	619	14.66	9.33	0.34	0.50
20	A'	453	409	1.31	0.52	0.65	0.79
21	A'	386	348	13.37	3.05	0.34	0.51
22	A'	194	175	8.27	0.38	0.70	0.82
23	A"	3311	2990	52.79	4.19	0.75	0.86
24	A"	3293	2973	5.84	63.39	0.75	0.86
25	A"	3282	2964	2.28	108.37	0.75	0.86
26	A"	1643	1483	6.68	22.44	0.75	0.86
27	A"	1631	1473	10.92	20.04	0.75	0.86
28	A"	1424	1286	0.45	13.92	0.75	0.86
29	A"	1303	1176	9.07	2.13	0.75	0.86
30	A"	1201	1085	14.76	1.38	0.75	0.86
31	A"	905	817	0.21	0.14	0.75	0.86
32	A"	652	589	18.28	2.07	0.75	0.86
33	A"	269	243	2.43	0.01	0.75	0.86
34	A"	157	142	9.75	0.00	0.75	0.86
35	A"	102	92	0.33	0.12	0.75	0.86
36	A"	62	56	0.94	0.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.303	-0.071	0.000
C2	-0.898	-0.574	0.000
O3	0.000	0.430	0.000
O4	-0.567	-1.742	0.000
C5	1.426	0.139	0.000
C6	2.141	1.471	0.000
H7	-2.989	-0.902	0.000
H8	-2.471	0.546	0.873
H9	-2.471	0.546	-0.873
H10	1.654	-0.450	0.875
H11	1.654	-0.450	-0.875
H12	3.214	1.317	0.000
H13	1.876	2.047	-0.877
H14	1.876	2.047	0.877

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4927	2.3569	2.4097	3.7348	4.7036	1.0779	1.0821	1.0821	4.0708	4.0708	5.6888	4.7661	4.7661
C2	1.4927		1.3469	1.2136	2.4307	3.6627	2.1168	2.1195	2.1195	2.7009	2.7009	4.5258	3.9155	3.9155
O3	2.3569	1.3469		2.2444	1.4551	2.3804	3.2724	2.6232	2.6232	2.0682	2.0682	3.3340	2.6271	2.6271
O4	2.4097	1.2136	2.2444		2.7403	4.2015	2.5635	3.1020	3.1020	2.7144	2.7144	4.8632	4.5921	4.5921
C5	3.7348	2.4307	1.4551	2.7403		1.5115	4.5360	4.0140	4.0140	1.0799	1.0799	2.1412	2.1470	2.1470
C6	4.7036	3.6627	2.3804	4.2015	1.5115		5.6521	4.7838	4.7838	2.1666	2.1666	1.0840	1.0820	1.0820
H7	1.0779	2.1168	3.2724	2.5635	4.5360	5.6521		1.7688	1.7688	4.7467	4.7467	6.5879	5.7560	5.7560
H8	1.0821	2.1195	2.6232	3.1020	4.0140	4.7838	1.7688		1.7460	4.2439	4.5899	5.8028	4.9202	4.5984
H9	1.0821	2.1195	2.6232	3.1020	4.0140	4.7838	1.7688	1.7460		4.5899	4.2439	5.8028	4.5984	4.9202
H10	4.0708	2.7009	2.0682	2.7144	1.0799	2.1666	4.7467	4.2439	4.5899		1.7508	2.5144	3.0585	2.5066
H11	4.0708	2.7009	2.0682	2.7144	1.0799	2.1666	4.7467	4.5899	4.2439	1.7508		2.5144	2.5066	3.0585
H12	5.6888	4.5258	3.3340	4.8632	2.1412	1.0840	6.5879	5.8028	5.8028	2.5144	2.5144		1.7582	1.7582
H13	4.7661	3.9155	2.6271	4.5921	2.1470	1.0820	5.7560	4.9202	4.5984	3.0585	2.5066	1.7582		1.7542
H14	4.7661	3.9155	2.6271	4.5921	2.1470	1.0820	5.7560	4.5984	4.9202	2.5066	3.0585	1.7582	1.7542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	112.094	C1	C2	O4	125.535
C2	C1	H7	109.810	C2	C1	H8	109.776
C2	C1	H9	109.776	C2	O3	C5	120.286
O3	C2	O4	122.370	O3	C5	C6	106.710
O3	C5	H10	108.444	O3	C5	H11	108.444
C5	C6	H12	110.075	C5	C6	H13	110.664
C5	C6	H14	110.664	C6	C5	H10	112.389
C6	C5	H11	112.389	H7	C1	H8	109.945
H7	C1	H9	109.945	H8	C1	H9	107.557
H10	C5	H11	108.322	H12	C6	H13	108.525
H12	C6	H14	108.525	H13	C6	H14	108.321

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

using model chemistry: HF/6-31G

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	-0.510
2	C	0.754
3	O	-0.727
4	O	-0.571
5	C	0.029
6	C	-0.460
7	H	0.203
8	H	0.202
9	H	0.202
10	H	0.185
11	H	0.185
12	H	0.158
13	H	0.175
14	H	0.175

	x	y	z	Total
	0.261	2.292	0.000	2.307
CHELPG
AIM
ESP

	x	y	z
x	7.388	0.344	0.000
y	0.344	7.000	0.000
z	0.000	0.000	5.229

<r²>	203.235
(<r²>)^1/2	14.256

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

using model chemistry: HF/6-31G

States and conformations

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