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	hartrees
Energy at 0K	-307.655030
Energy at 298.15K
HF Energy	-307.655030
Nuclear repulsion energy	244.550830

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'	3203	3203	3.86	59.64	0.69	0.82
2	A'	3156	3156	17.61	70.09	0.71	0.83
3	A'	3089	3089	1.52	107.88	0.00	0.00
4	A'	3085	3085	13.71	93.55	0.09	0.16
5	A'	3077	3077	12.06	140.98	0.00	0.01
6	A'	1876	1876	281.16	3.66	0.46	0.63
7	A'	1533	1533	6.17	2.00	0.74	0.85
8	A'	1507	1507	3.61	13.93	0.75	0.85
9	A'	1478	1478	14.07	9.02	0.71	0.83
10	A'	1444	1444	9.71	2.41	0.48	0.65
11	A'	1410	1410	100.87	1.13	0.75	0.86
12	A'	1393	1393	33.15	1.26	0.73	0.85
13	A'	1304	1304	415.25	0.40	0.51	0.68
14	A'	1155	1155	29.01	6.75	0.15	0.26
15	A'	1113	1113	72.42	2.83	0.66	0.80
16	A'	1020	1020	8.03	1.49	0.23	0.38
17	A'	973	973	4.71	2.07	0.21	0.35
18	A'	887	887	9.07	6.73	0.32	0.49
19	A'	653	653	9.17	7.58	0.32	0.49
20	A'	434	434	0.81	0.22	0.66	0.80
21	A'	381	381	10.22	2.77	0.31	0.48
22	A'	201	201	4.85	0.37	0.69	0.82
23	A"	3161	3161	5.21	59.26	0.75	0.86
24	A"	3160	3160	24.66	16.37	0.75	0.86
25	A"	3125	3125	7.93	79.63	0.75	0.86
26	A"	1491	1491	8.39	10.10	0.75	0.86
27	A"	1481	1481	10.30	9.14	0.75	0.86
28	A"	1312	1312	1.62	7.83	0.75	0.86
29	A"	1188	1188	4.95	0.54	0.75	0.86
30	A"	1070	1070	7.54	0.17	0.75	0.86
31	A"	816	816	0.71	0.14	0.75	0.86
32	A"	609	609	5.87	0.95	0.75	0.86
33	A"	266	266	1.14	0.03	0.75	0.86
34	A"	154	154	4.73	0.03	0.75	0.86
35	A"	76	76	0.07	0.21	0.75	0.86
36	A"	56	56	0.92	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.305	0.022	0.000
C2	-0.902	-0.520	0.000
O3	0.000	0.476	0.000
O4	-0.600	-1.680	0.000
C5	1.376	0.066	0.000
C6	2.217	1.322	0.000
H7	-3.010	-0.805	0.000
H8	-2.454	0.648	0.880
H9	-2.454	0.648	-0.880
H10	1.559	-0.553	0.881
H11	1.559	-0.553	-0.881
H12	3.277	1.063	0.000
H13	2.005	1.923	-0.885
H14	2.005	1.923	0.885

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5044	2.3498	2.4098	3.6818	4.7056	1.0865	1.0906	1.0906	4.0050	4.0050	5.6788	4.7938	4.7938
C2	1.5044		1.3440	1.1993	2.3521	3.6222	2.1272	2.1329	2.1329	2.6141	2.6141	4.4689	3.8992	3.8992
O3	2.3498	1.3440		2.2389	1.4361	2.3727	3.2715	2.6132	2.6132	2.0654	2.0654	3.3292	2.6263	2.6263
O4	2.4098	1.1993	2.2389		2.6369	4.1169	2.5642	3.1044	3.1044	2.5902	2.5902	4.7495	4.5339	4.5339
C5	3.6818	2.3521	1.4361	2.6369		1.5117	4.4717	3.9733	3.9733	1.0920	1.0920	2.1468	2.1516	2.1516
C6	4.7056	3.6222	2.3727	4.1169	1.5117		5.6432	4.8011	4.8011	2.1734	2.1734	1.0912	1.0907	1.0907
H7	1.0865	2.1272	3.2715	2.5642	4.4717	5.6432		1.7877	1.7877	4.6600	4.6600	6.5588	5.7776	5.7776
H8	1.0906	2.1329	2.6132	3.1044	3.9733	4.8011	1.7877		1.7607	4.1890	4.5444	5.8135	4.9630	4.6384
H9	1.0906	2.1329	2.6132	3.1044	3.9733	4.8011	1.7877	1.7607		4.5444	4.1890	5.8135	4.6384	4.9630
H10	4.0050	2.6141	2.0654	2.5902	1.0920	2.1734	4.6600	4.1890	4.5444		1.7629	2.5179	3.0738	2.5155
H11	4.0050	2.6141	2.0654	2.5902	1.0920	2.1734	4.6600	4.5444	4.1890	1.7629		2.5179	2.5155	3.0738
H12	5.6788	4.4689	3.3292	4.7495	2.1468	1.0912	6.5588	5.8135	5.8135	2.5179	2.5179		1.7720	1.7720
H13	4.7938	3.8992	2.6263	4.5339	2.1516	1.0907	5.7776	4.9630	4.6384	3.0738	2.5155	1.7720		1.7703
H14	4.7938	3.8992	2.6263	4.5339	2.1516	1.0907	5.7776	4.6384	4.9630	2.5155	3.0738	1.7720	1.7703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.042	C1	C2	O4	125.703
C2	C1	H7	109.317	C2	C1	H8	109.526
C2	C1	H9	109.526	C2	O3	C5	115.529
O3	C2	O4	123.255	O3	C5	C6	107.175
O3	C5	H10	108.804	O3	C5	H11	108.804
C5	C6	H12	110.084	C5	C6	H13	110.491
C5	C6	H14	110.491	C6	C5	H10	112.168
C6	C5	H11	112.168	H7	C1	H8	110.398
H7	C1	H9	110.398	H8	C1	H9	107.652
H10	C5	H11	107.638	H12	C6	H13	108.613
H12	C6	H14	108.613	H13	C6	H14	108.493

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

using model chemistry: M06-2X/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	-0.391
2	C	0.370
3	O	-0.352
4	O	-0.375
5	C	-0.084
6	C	-0.394
7	H	0.165
8	H	0.164
9	H	0.164
10	H	0.150
11	H	0.150
12	H	0.140
13	H	0.146
14	H	0.146

	x	y	z	Total
	0.216	1.883	0.000	1.896
CHELPG
AIM
ESP

	x	y	z
x	8.781	0.471	0.000
y	0.471	7.651	0.000
z	0.000	0.000	5.948

<r²>	199.803
(<r²>)^1/2	14.135

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

using model chemistry: M06-2X/6-311G**

States and conformations

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