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	hartrees
Energy at 0K	-307.431693
Energy at 298.15K
HF Energy	-307.431693
Nuclear repulsion energy	239.018982

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'	3141	3141	11.55	71.55	0.68	0.81
2	A'	3088	3088	32.06	79.95	0.73	0.84
3	A'	3022	3022	16.63	96.66	0.08	0.15
4	A'	3016	3016	3.57	143.09	0.01	0.01
5	A'	3004	3004	23.34	117.44	0.02	0.04
6	A'	1681	1681	167.96	1.88	0.35	0.51
7	A'	1530	1530	6.88	1.76	0.65	0.79
8	A'	1517	1517	3.68	27.47	0.75	0.86
9	A'	1490	1490	20.94	17.73	0.73	0.84
10	A'	1436	1436	7.67	7.61	0.64	0.78
11	A'	1414	1414	27.65	6.74	0.64	0.78
12	A'	1389	1389	2.42	5.31	0.74	0.85
13	A'	1224	1224	336.71	0.86	0.35	0.52
14	A'	1129	1129	4.91	6.31	0.22	0.36
15	A'	1026	1026	151.27	3.13	0.51	0.67
16	A'	1014	1014	2.54	1.57	0.41	0.58
17	A'	909	909	37.90	1.45	0.23	0.37
18	A'	799	799	7.68	14.38	0.28	0.44
19	A'	616	616	4.25	10.42	0.35	0.51
20	A'	417	417	0.75	0.87	0.59	0.75
21	A'	353	353	9.25	4.45	0.36	0.52
22	A'	183	183	5.75	0.38	0.66	0.80
23	A"	3106	3106	50.83	17.47	0.75	0.86
24	A"	3091	3091	8.77	63.80	0.75	0.86
25	A"	3071	3071	6.48	95.15	0.75	0.86
26	A"	1506	1506	6.95	23.68	0.75	0.86
27	A"	1495	1495	10.95	19.91	0.75	0.86
28	A"	1280	1280	0.00	13.21	0.75	0.86
29	A"	1164	1164	4.99	4.33	0.75	0.86
30	A"	1069	1069	7.91	0.75	0.75	0.86
31	A"	824	824	1.55	0.08	0.75	0.86
32	A"	574	574	4.29	1.55	0.75	0.86
33	A"	254	254	1.64	0.01	0.75	0.86
34	A"	150	150	6.59	0.01	0.75	0.86
35	A"	49	49	0.00	0.52	0.75	0.86
36	A"	38	38	1.33	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.340	0.030	0.000
C2	-0.940	-0.534	0.000
O3	0.000	0.491	0.000
O4	-0.632	-1.738	0.000
C5	1.434	0.073	0.000
C6	2.258	1.351	0.000
H7	-3.063	-0.792	0.000
H8	-2.495	0.662	0.885
H9	-2.495	0.662	-0.885
H10	1.610	-0.547	0.889
H11	1.610	-0.547	-0.889
H12	3.330	1.102	0.000
H13	2.042	1.956	-0.891
H14	2.042	1.956	0.891

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5095	2.3855	2.4584	3.7746	4.7850	1.0938	1.0987	1.0987	4.0897	4.0897	5.7707	4.8691	4.8691
C2	1.5095		1.3906	1.2432	2.4501	3.7123	2.1384	2.1517	2.1517	2.7002	2.7002	4.5722	3.9852	3.9852
O3	2.3855	1.3906		2.3171	1.4937	2.4166	3.3206	2.6526	2.6526	2.1118	2.1118	3.3853	2.6660	2.6660
O4	2.4584	1.2432	2.3171		2.7473	4.2304	2.6085	3.1644	3.1644	2.6896	2.6896	4.8744	4.6461	4.6461
C5	3.7746	2.4501	1.4937	2.7473		1.5208	4.5790	4.0699	4.0699	1.0984	1.0984	2.1570	2.1696	2.1696
C6	4.7850	3.7123	2.4166	4.2304	1.5208		5.7364	4.8838	4.8838	2.1941	2.1941	1.0999	1.0981	1.0981
H7	1.0938	2.1384	3.3206	2.6085	4.5790	5.7364		1.7943	1.7943	4.7625	4.7625	6.6671	5.8651	5.8651
H8	1.0987	2.1517	2.6526	3.1644	4.0699	4.8838	1.7943		1.7704	4.2786	4.6320	5.9078	5.0408	4.7176
H9	1.0987	2.1517	2.6526	3.1644	4.0699	4.8838	1.7943	1.7704		4.6320	4.2786	5.9078	4.7176	5.0408
H10	4.0897	2.7002	2.1118	2.6896	1.0984	2.1941	4.7625	4.2786	4.6320		1.7789	2.5434	3.1014	2.5396
H11	4.0897	2.7002	2.1118	2.6896	1.0984	2.1941	4.7625	4.6320	4.2786	1.7789		2.5434	2.5396	3.1014
H12	5.7707	4.5722	3.3853	4.8744	2.1570	1.0999	6.6671	5.9078	5.9078	2.5434	2.5434		1.7834	1.7834
H13	4.8691	3.9852	2.6660	4.6461	2.1696	1.0981	5.8651	5.0408	4.7176	3.1014	2.5396	1.7834		1.7815
H14	4.8691	3.9852	2.6660	4.6461	2.1696	1.0981	5.8651	4.7176	5.0408	2.5396	3.1014	1.7834	1.7815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.615	C1	C2	O4	126.254
C2	C1	H7	109.414	C2	C1	H8	110.181
C2	C1	H9	110.181	C2	O3	C5	116.265
O3	C2	O4	123.130	O3	C5	C6	106.573
O3	C5	H10	108.153	O3	C5	H11	108.153
C5	C6	H12	109.743	C5	C6	H13	110.841
C5	C6	H14	110.841	C6	C5	H10	112.806
C6	C5	H11	112.806	H7	C1	H8	109.844
H7	C1	H9	109.844	H8	C1	H9	107.353
H10	C5	H11	108.154	H12	C6	H13	108.464
H12	C6	H14	108.464	H13	C6	H14	108.418

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

using model chemistry: B97D3/6-31G

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	-0.469
2	C	0.488
3	O	-0.481
4	O	-0.419
5	C	-0.043
6	C	-0.435
7	H	0.180
8	H	0.183
9	H	0.183
10	H	0.170
11	H	0.170
12	H	0.149
13	H	0.162
14	H	0.162

	x	y	z	Total
	0.448	1.954	0.000	2.005
CHELPG
AIM
ESP

	x	y	z
x	8.965	0.583	0.000
y	0.583	7.565	0.000
z	0.000	0.000	5.508

<r²>	207.643
(<r²>)^1/2	14.410

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

using model chemistry: B97D3/6-31G

States and conformations

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