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	hartrees
Energy at 0K	-307.354390
Energy at 298.15K
HF Energy	-307.354390
Nuclear repulsion energy	244.140967

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'	3216	3066	5.22	64.31	0.68	0.81
2	A'	3168	3019	19.79	73.69	0.71	0.83
3	A'	3095	2950	5.97	55.33	0.00	0.00
4	A'	3094	2949	11.66	140.07	0.06	0.11
5	A'	3084	2940	14.49	109.66	0.01	0.01
6	A'	1871	1783	239.07	3.21	0.34	0.51
7	A'	1545	1473	6.23	1.01	0.69	0.81
8	A'	1525	1453	2.25	23.16	0.75	0.86
9	A'	1497	1427	13.78	14.66	0.73	0.84
10	A'	1455	1387	7.51	5.50	0.74	0.85
11	A'	1428	1361	92.29	3.46	0.74	0.85
12	A'	1405	1339	11.60	3.28	0.62	0.77
13	A'	1315	1253	400.95	0.39	0.22	0.36
14	A'	1159	1105	21.85	6.28	0.16	0.28
15	A'	1114	1061	75.45	2.80	0.75	0.86
16	A'	1027	978	5.84	1.10	0.22	0.36
17	A'	975	929	3.89	2.11	0.20	0.33
18	A'	883	842	6.72	8.44	0.35	0.52
19	A'	650	620	7.06	7.30	0.33	0.50
20	A'	430	410	0.86	0.34	0.69	0.82
21	A'	373	356	10.29	2.49	0.32	0.48
22	A'	195	186	5.21	0.28	0.66	0.80
23	A"	3174	3025	30.95	25.62	0.75	0.86
24	A"	3169	3021	3.50	57.22	0.75	0.86
25	A"	3138	2990	9.32	81.29	0.75	0.86
26	A"	1514	1443	6.82	19.40	0.75	0.86
27	A"	1501	1431	9.56	16.27	0.75	0.86
28	A"	1311	1250	0.59	11.57	0.75	0.86
29	A"	1195	1139	4.91	1.37	0.75	0.86
30	A"	1076	1025	8.72	0.69	0.75	0.86
31	A"	816	778	1.05	0.20	0.75	0.86
32	A"	610	581	5.00	1.37	0.75	0.86
33	A"	270	258	1.02	0.01	0.75	0.86
34	A"	157	150	4.22	0.01	0.75	0.86
35	A"	65	62	0.05	0.35	0.75	0.86
36	A"	50	47	0.90	0.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.304	0.031	0.000
C2	-0.903	-0.516	0.000
O3	0.000	0.480	0.000
O4	-0.606	-1.686	0.000
C5	1.373	0.065	0.000
C6	2.225	1.312	0.000
H7	-3.016	-0.794	0.000
H8	-2.462	0.661	0.881
H9	-2.462	0.661	-0.881
H10	1.555	-0.558	0.882
H11	1.555	-0.558	-0.882
H12	3.285	1.039	0.000
H13	2.026	1.921	-0.887
H14	2.026	1.921	0.887

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5040	2.3475	2.4156	3.6770	4.7064	1.0900	1.0944	1.0944	4.0025	4.0025	5.6795	4.8069	4.8069
C2	1.5040		1.3446	1.2079	2.3488	3.6226	2.1315	2.1428	2.1428	2.6122	2.6122	4.4678	3.9120	3.9120
O3	2.3475	1.3446		2.2498	1.4341	2.3750	3.2745	2.6215	2.6215	2.0675	2.0675	3.3324	2.6394	2.6394
O4	2.4156	1.2079	2.2498		2.6423	4.1232	2.5706	3.1196	3.1196	2.5926	2.5926	4.7508	4.5525	4.5525
C5	3.6770	2.3488	1.4341	2.6423		1.5101	4.4723	3.9798	3.9798	1.0952	1.0952	2.1464	2.1582	2.1582
C6	4.7064	3.6226	2.3750	4.1232	1.5101		5.6483	4.8134	4.8134	2.1730	2.1730	1.0948	1.0943	1.0943
H7	1.0900	2.1315	3.2745	2.5706	4.4723	5.6483		1.7886	1.7886	4.6619	4.6619	6.5628	5.7949	5.7949
H8	1.0944	2.1428	2.6215	3.1196	3.9798	4.8134	1.7886		1.7627	4.1983	4.5536	5.8270	4.9859	4.6618
H9	1.0944	2.1428	2.6215	3.1196	3.9798	4.8134	1.7886	1.7627		4.5536	4.1983	5.8270	4.6618	4.9859
H10	4.0025	2.6122	2.0675	2.5926	1.0952	2.1730	4.6619	4.1983	4.5536		1.7640	2.5144	3.0816	2.5232
H11	4.0025	2.6122	2.0675	2.5926	1.0952	2.1730	4.6619	4.5536	4.1983	1.7640		2.5144	2.5232	3.0816
H12	5.6795	4.4678	3.3324	4.7508	2.1464	1.0948	6.5628	5.8270	5.8270	2.5144	2.5144		1.7747	1.7747
H13	4.8069	3.9120	2.6394	4.5525	2.1582	1.0943	5.7949	4.9859	4.6618	3.0816	2.5232	1.7747		1.7742
H14	4.8069	3.9120	2.6394	4.5525	2.1582	1.0943	5.7949	4.6618	4.9859	2.5232	3.0816	1.7747	1.7742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.870	C1	C2	O4	125.585
C2	C1	H7	109.472	C2	C1	H8	110.107
C2	C1	H9	110.107	C2	O3	C5	115.367
O3	C2	O4	123.545	O3	C5	C6	107.514
O3	C5	H10	108.922	O3	C5	H11	108.922
C5	C6	H12	109.948	C5	C6	H13	110.920
C5	C6	H14	110.920	C6	C5	H10	112.062
C6	C5	H11	112.062	H7	C1	H8	109.924
H7	C1	H9	109.924	H8	C1	H9	107.283
H10	C5	H11	107.295	H12	C6	H13	108.327
H12	C6	H14	108.327	H13	C6	H14	108.313

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

using model chemistry: PBE1PBE/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	-0.609
2	C	0.610
3	O	-0.454
4	O	-0.472
5	C	-0.093
6	C	-0.542
7	H	0.211
8	H	0.209
9	H	0.209
10	H	0.187
11	H	0.187
12	H	0.181
13	H	0.188
14	H	0.188

	x	y	z	Total
	0.280	1.944	0.000	1.964
CHELPG
AIM
ESP

	x	y	z
x	8.401	0.456	0.000
y	0.456	7.265	0.000
z	0.000	0.000	5.602

<r²>	199.863
(<r²>)^1/2	14.137

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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