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	hartrees
Energy at 0K	-307.792072
Energy at 298.15K
HF Energy	-307.792072
Nuclear repulsion energy	243.166172

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'	3164	3048	14.02	69.70	0.68	0.81
2	A'	3111	2997	38.05	79.72	0.70	0.82
3	A'	3061	2948	19.00	92.17	0.10	0.18
4	A'	3054	2942	4.27	143.12	0.01	0.02
5	A'	3042	2930	23.87	120.55	0.01	0.02
6	A'	1798	1732	243.02	3.04	0.36	0.53
7	A'	1544	1487	5.39	0.96	0.75	0.86
8	A'	1526	1469	2.71	18.01	0.75	0.86
9	A'	1501	1446	16.21	11.19	0.69	0.82
10	A'	1440	1387	6.46	3.79	0.73	0.85
11	A'	1416	1363	37.44	1.18	0.75	0.86
12	A'	1400	1348	11.88	2.88	0.74	0.85
13	A'	1260	1213	396.99	0.50	0.29	0.45
14	A'	1143	1101	13.56	6.30	0.16	0.27
15	A'	1065	1026	135.62	2.79	0.73	0.84
16	A'	1014	977	7.81	1.66	0.26	0.41
17	A'	943	909	9.96	1.81	0.17	0.29
18	A'	858	826	10.64	8.69	0.32	0.49
19	A'	633	609	5.67	8.56	0.34	0.50
20	A'	417	401	0.72	0.37	0.61	0.76
21	A'	361	348	9.62	3.15	0.31	0.48
22	A'	188	182	4.74	0.37	0.66	0.80
23	A"	3124	3009	61.18	10.75	0.75	0.86
24	A"	3116	3001	11.12	61.64	0.75	0.86
25	A"	3096	2982	2.64	105.85	0.75	0.86
26	A"	1516	1460	7.00	12.77	0.75	0.86
27	A"	1504	1449	9.13	11.39	0.75	0.86
28	A"	1306	1258	0.84	9.21	0.75	0.86
29	A"	1188	1144	3.87	1.12	0.75	0.86
30	A"	1070	1030	5.01	0.22	0.75	0.86
31	A"	807	777	0.51	0.18	0.75	0.86
32	A"	599	577	4.75	1.15	0.75	0.86
33	A"	265	255	1.10	0.03	0.75	0.86
34	A"	155	149	4.48	0.03	0.75	0.86
35	A"	61	59	0.29	0.26	0.75	0.86
36	A"	24	23	0.61	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.315	0.038	0.000
C2	-0.912	-0.517	0.000
O3	0.000	0.484	0.000
O4	-0.614	-1.689	0.000
C5	1.386	0.058	0.000
C6	2.239	1.310	0.000
H7	-3.030	-0.783	0.000
H8	-2.470	0.667	0.880
H9	-2.470	0.667	-0.880
H10	1.559	-0.562	0.883
H11	1.559	-0.562	-0.883
H12	3.298	1.039	0.000
H13	2.039	1.918	-0.886
H14	2.039	1.918	0.886

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5091	2.3578	2.4241	3.7016	4.7284	1.0882	1.0928	1.0928	4.0184	4.0184	5.7021	4.8248	4.8248
C2	1.5091		1.3548	1.2090	2.3694	3.6426	2.1344	2.1458	2.1458	2.6243	2.6243	4.4889	3.9274	3.9274
O3	2.3578	1.3548		2.2586	1.4505	2.3864	3.2841	2.6285	2.6285	2.0747	2.0747	3.3447	2.6453	2.6453
O4	2.4241	1.2090	2.2586		2.6563	4.1397	2.5802	3.1255	3.1255	2.6024	2.6024	4.7700	4.5645	4.5645
C5	3.7016	2.3694	1.4505	2.6563		1.5148	4.4956	4.0022	4.0022	1.0926	1.0926	2.1489	2.1607	2.1607
C6	4.7284	3.6426	2.3864	4.1397	1.5148		5.6692	4.8335	4.8335	2.1789	2.1789	1.0937	1.0926	1.0926
H7	1.0882	2.1344	3.2841	2.5802	4.4956	5.6692		1.7857	1.7857	4.6781	4.6781	6.5853	5.8113	5.8113
H8	1.0928	2.1458	2.6285	3.1255	4.0022	4.8335	1.7857		1.7606	4.2121	4.5663	5.8471	5.0018	4.6795
H9	1.0928	2.1458	2.6285	3.1255	4.0022	4.8335	1.7857	1.7606		4.5663	4.2121	5.8471	4.6795	5.0018
H10	4.0184	2.6243	2.0747	2.6024	1.0926	2.1789	4.6781	4.2121	4.5663		1.7657	2.5237	3.0836	2.5257
H11	4.0184	2.6243	2.0747	2.6024	1.0926	2.1789	4.6781	4.5663	4.2121	1.7657		2.5237	2.5257	3.0836
H12	5.7021	4.4889	3.3447	4.7700	2.1489	1.0937	6.5853	5.8471	5.8471	2.5237	2.5237		1.7727	1.7727
H13	4.8248	3.9274	2.6453	4.5645	2.1607	1.0926	5.8113	5.0018	4.6795	3.0836	2.5257	1.7727		1.7722
H14	4.8248	3.9274	2.6453	4.5645	2.1607	1.0926	5.8113	4.6795	5.0018	2.5257	3.0836	1.7727	1.7722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.716	C1	C2	O4	125.856
C2	C1	H7	109.459	C2	C1	H8	110.092
C2	C1	H9	110.092	C2	O3	C5	115.227
O3	C2	O4	123.428	O3	C5	C6	107.157
O3	C5	H10	108.521	O3	C5	H11	108.521
C5	C6	H12	109.887	C5	C6	H13	110.892
C5	C6	H14	110.892	C6	C5	H10	112.359
C6	C5	H11	112.359	H7	C1	H8	109.922
H7	C1	H9	109.922	H8	C1	H9	107.330
H10	C5	H11	107.806	H12	C6	H13	108.350
H12	C6	H14	108.350	H13	C6	H14	108.389

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

using model chemistry: TPSSh/6-311G*

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	-0.674
2	C	0.427
3	O	-0.323
4	O	-0.365
5	C	-0.216
6	C	-0.621
7	H	0.237
8	H	0.233
9	H	0.233
10	H	0.216
11	H	0.216
12	H	0.210
13	H	0.214
14	H	0.214

	x	y	z	Total
	0.323	1.871	0.000	1.898
CHELPG
AIM
ESP

	x	y	z
x	9.150	0.505	0.000
y	0.505	7.777	0.000
z	0.000	0.000	5.971

<r²>	201.728
(<r²>)^1/2	14.203

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

using model chemistry: TPSSh/6-311G*

States and conformations

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