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	hartrees
Energy at 0K	-307.711812
Energy at 298.15K
HF Energy	-307.711812
Nuclear repulsion energy	244.502451

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'	3195	3057	6.60	63.64	0.69	0.82
2	A'	3144	3008	23.63	75.36	0.70	0.83
3	A'	3078	2945	4.34	94.58	0.00	0.00
4	A'	3076	2943	14.55	134.35	0.06	0.11
5	A'	3065	2932	16.39	131.69	0.01	0.01
6	A'	1850	1770	265.40	3.22	0.37	0.54
7	A'	1526	1460	6.73	1.86	0.75	0.86
8	A'	1502	1437	3.15	15.06	0.75	0.86
9	A'	1472	1409	14.58	9.81	0.69	0.82
10	A'	1436	1374	7.66	2.79	0.70	0.82
11	A'	1406	1345	81.44	1.36	0.75	0.86
12	A'	1388	1328	27.79	1.96	0.74	0.85
13	A'	1290	1234	409.02	0.44	0.35	0.52
14	A'	1149	1099	16.27	6.34	0.15	0.26
15	A'	1097	1050	96.68	2.51	0.75	0.86
16	A'	1016	972	8.31	1.28	0.23	0.37
17	A'	968	926	5.20	2.03	0.15	0.26
18	A'	877	839	8.16	6.82	0.33	0.50
19	A'	650	622	6.92	7.51	0.33	0.50
20	A'	431	412	0.82	0.29	0.64	0.78
21	A'	373	357	10.07	2.78	0.32	0.48
22	A'	195	186	5.07	0.36	0.67	0.80
23	A"	3150	3014	40.32	31.13	0.75	0.86
24	A"	3150	3013	1.62	47.37	0.75	0.86
25	A"	3115	2981	7.46	88.66	0.75	0.86
26	A"	1487	1423	8.08	11.02	0.75	0.86
27	A"	1477	1413	10.31	9.77	0.75	0.86
28	A"	1304	1248	1.23	7.82	0.75	0.86
29	A"	1184	1132	4.50	0.60	0.75	0.86
30	A"	1066	1020	7.27	0.14	0.75	0.86
31	A"	812	777	1.00	0.17	0.75	0.86
32	A"	611	585	4.85	1.00	0.75	0.86
33	A"	267	255	1.10	0.03	0.75	0.86
34	A"	155	149	4.53	0.03	0.75	0.86
35	A"	60	57	0.21	0.24	0.75	0.86
36	A"	39	37	0.82	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.302	0.030	0.000
C2	-0.904	-0.518	0.000
O3	0.000	0.475	0.000
O4	-0.609	-1.683	0.000
C5	1.377	0.066	0.000
C6	2.222	1.315	0.000
H7	-3.013	-0.792	0.000
H8	-2.454	0.658	0.879
H9	-2.454	0.658	-0.879
H10	1.560	-0.554	0.880
H11	1.560	-0.554	-0.880
H12	3.281	1.048	0.000
H13	2.020	1.921	-0.885
H14	2.020	1.921	0.885

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5010	2.3444	2.4076	3.6786	4.7024	1.0867	1.0911	1.0911	4.0039	4.0039	5.6743	4.7997	4.7997
C2	1.5010		1.3432	1.2012	2.3546	3.6237	2.1263	2.1347	2.1347	2.6174	2.6174	4.4683	3.9094	3.9094
O3	2.3444	1.3432		2.2420	1.4362	2.3751	3.2684	2.6130	2.6130	2.0660	2.0660	3.3302	2.6370	2.6370
O4	2.4076	1.2012	2.2420		2.6460	4.1229	2.5633	3.1069	3.1069	2.5993	2.5993	4.7525	4.5475	4.5475
C5	3.6786	2.3546	1.4362	2.6460		1.5078	4.4726	3.9745	3.9745	1.0922	1.0922	2.1422	2.1534	2.1534
C6	4.7024	3.6237	2.3751	4.1229	1.5078		5.6426	4.8027	4.8027	2.1689	2.1689	1.0919	1.0912	1.0912
H7	1.0867	2.1263	3.2684	2.5633	4.4726	5.6426		1.7852	1.7852	4.6633	4.6633	6.5568	5.7855	5.7855
H8	1.0911	2.1347	2.6130	3.1069	3.9745	4.8027	1.7852		1.7584	4.1932	4.5474	5.8145	4.9723	4.6489
H9	1.0911	2.1347	2.6130	3.1069	3.9745	4.8027	1.7852	1.7584		4.5474	4.1932	5.8145	4.6489	4.9723
H10	4.0039	2.6174	2.0660	2.5993	1.0922	2.1689	4.6633	4.1932	4.5474		1.7605	2.5100	3.0742	2.5170
H11	4.0039	2.6174	2.0660	2.5993	1.0922	2.1689	4.6633	4.5474	4.1932	1.7605		2.5100	2.5170	3.0742
H12	5.6743	4.4683	3.3302	4.7525	2.1422	1.0919	6.5568	5.8145	5.8145	2.5100	2.5100		1.7700	1.7700
H13	4.7997	3.9094	2.6370	4.5475	2.1534	1.0912	5.7855	4.9723	4.6489	3.0742	2.5170	1.7700		1.7696
H14	4.7997	3.9094	2.6370	4.5475	2.1534	1.0912	5.7855	4.6489	4.9723	2.5170	3.0742	1.7700	1.7696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.908	C1	C2	O4	125.628
C2	C1	H7	109.464	C2	C1	H8	109.874
C2	C1	H9	109.874	C2	O3	C5	115.770
O3	C2	O4	123.464	O3	C5	C6	107.536
O3	C5	H10	108.837	O3	C5	H11	108.837
C5	C6	H12	109.946	C5	C6	H13	110.879
C5	C6	H14	110.879	C6	C5	H10	112.074
C6	C5	H11	112.074	H7	C1	H8	110.117
H7	C1	H9	110.117	H8	C1	H9	107.371
H10	C5	H11	107.409	H12	C6	H13	108.347
H12	C6	H14	108.347	H13	C6	H14	108.362

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

using model chemistry: mPW1PW91/6-311G**

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	-0.332
2	C	0.329
3	O	-0.332
4	O	-0.362
5	C	-0.060
6	C	-0.347
7	H	0.151
8	H	0.148
9	H	0.148
10	H	0.137
11	H	0.137
12	H	0.125
13	H	0.130
14	H	0.130

	x	y	z	Total
	0.274	1.922	0.000	1.942
CHELPG
AIM
ESP

	x	y	z
x	8.981	0.482	0.000
y	0.482	7.717	0.000
z	0.000	0.000	5.994

<r²>	199.811
(<r²>)^1/2	14.135

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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