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	hartrees
Energy at 0K	-307.722069
Energy at 298.15K
HF Energy	-307.722069
Nuclear repulsion energy	240.938080

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'	3076	3066	7.49	63.24	0.64	0.78
2	A'	3023	3013	24.91	77.17	0.68	0.81
3	A'	2978	2968	5.80	154.53	0.01	0.01
4	A'	2974	2964	13.35	144.65	0.04	0.08
5	A'	2966	2956	18.36	206.27	0.01	0.01
6	A'	1701	1695	252.00	9.30	0.23	0.37
7	A'	1479	1474	5.50	0.90	0.75	0.85
8	A'	1461	1456	2.98	7.65	0.75	0.86
9	A'	1438	1433	16.04	6.37	0.57	0.73
10	A'	1381	1377	5.23	1.64	0.48	0.65
11	A'	1362	1357	16.02	0.52	0.41	0.59
12	A'	1352	1348	11.07	1.87	0.54	0.70
13	A'	1187	1183	345.49	1.91	0.53	0.69
14	A'	1097	1094	7.09	6.76	0.10	0.19
15	A'	1002	998	168.61	2.31	0.64	0.78
16	A'	977	974	1.68	1.67	0.24	0.38
17	A'	899	896	19.69	1.82	0.09	0.17
18	A'	813	810	10.24	7.89	0.22	0.37
19	A'	610	608	2.87	9.44	0.21	0.34
20	A'	417	416	0.91	0.52	0.58	0.73
21	A'	353	352	7.32	4.71	0.22	0.36
22	A'	186	185	5.34	0.43	0.49	0.65
23	A"	3035	3024	38.91	15.74	0.75	0.86
24	A"	3029	3018	5.76	58.09	0.75	0.86
25	A"	3005	2994	3.26	90.39	0.75	0.86
26	A"	1452	1447	5.89	5.32	0.75	0.86
27	A"	1443	1438	7.37	4.37	0.75	0.86
28	A"	1256	1251	0.72	3.67	0.75	0.86
29	A"	1141	1137	3.05	0.74	0.75	0.86
30	A"	1034	1031	4.10	0.08	0.75	0.86
31	A"	793	790	0.67	0.25	0.75	0.86
32	A"	587	585	3.91	0.31	0.75	0.86
33	A"	251	250	0.95	0.02	0.75	0.86
34	A"	148	148	4.54	0.05	0.75	0.86
35	A"	58	58	0.43	0.22	0.75	0.86
36	A"	17	17	0.24	0.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.334	0.033	0.000
C2	-0.924	-0.528	0.000
O3	0.000	0.482	0.000
O4	-0.633	-1.711	0.000
C5	1.410	0.070	0.000
C6	2.259	1.333	0.000
H7	-3.052	-0.789	0.000
H8	-2.489	0.664	0.883
H9	-2.489	0.664	-0.883
H10	1.589	-0.550	0.886
H11	1.589	-0.550	-0.886
H12	3.322	1.059	0.000
H13	2.063	1.942	-0.889
H14	2.063	1.942	0.889

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5171	2.3765	2.4363	3.7438	4.7733	1.0917	1.0964	1.0964	4.0638	4.0638	5.7478	4.8747	4.8747
C2	1.5171		1.3698	1.2181	2.4098	3.6877	2.1435	2.1567	2.1567	2.6653	2.6653	4.5332	3.9771	3.9771
O3	2.3765	1.3698		2.2830	1.4690	2.4140	3.3062	2.6477	2.6477	2.0920	2.0920	3.3715	2.6788	2.6788
O4	2.4363	1.2181	2.2830		2.7103	4.1987	2.5890	3.1414	3.1414	2.6593	2.6593	4.8282	4.6264	4.6264
C5	3.7438	2.4098	1.4690	2.7103		1.5216	4.5439	4.0420	4.0420	1.0962	1.0962	2.1524	2.1730	2.1730
C6	4.7733	3.6877	2.4140	4.1987	1.5216		5.7194	4.8763	4.8763	2.1858	2.1858	1.0972	1.0961	1.0961
H7	1.0917	2.1435	3.3062	2.5890	4.5439	5.7194		1.7909	1.7909	4.7311	4.7311	6.6362	5.8659	5.8659
H8	1.0964	2.1567	2.6477	3.1414	4.0420	4.8763	1.7909		1.7660	4.2554	4.6086	5.8912	5.0494	4.7281
H9	1.0964	2.1567	2.6477	3.1414	4.0420	4.8763	1.7909	1.7660		4.6086	4.2554	5.8912	4.7281	5.0494
H10	4.0638	2.6653	2.0920	2.6593	1.0962	2.1858	4.7311	4.2554	4.6086		1.7724	2.5248	3.0963	2.5366
H11	4.0638	2.6653	2.0920	2.6593	1.0962	2.1858	4.7311	4.6086	4.2554	1.7724		2.5248	2.5366	3.0963
H12	5.7478	4.5332	3.3715	4.8282	2.1524	1.0972	6.6362	5.8912	5.8912	2.5248	2.5248		1.7769	1.7769
H13	4.8747	3.9771	2.6788	4.6264	2.1730	1.0961	5.8659	5.0494	4.7281	3.0963	2.5366	1.7769		1.7787
H14	4.8747	3.9771	2.6788	4.6264	2.1730	1.0961	5.8659	4.7281	5.0494	2.5366	3.0963	1.7769	1.7787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.710	C1	C2	O4	125.575
C2	C1	H7	109.420	C2	C1	H8	110.183
C2	C1	H9	110.183	C2	O3	C5	116.136
O3	C2	O4	123.715	O3	C5	C6	107.631
O3	C5	H10	108.400	O3	C5	H11	108.400
C5	C6	H12	109.485	C5	C6	H13	111.179
C5	C6	H14	111.179	C6	C5	H10	112.200
C6	C5	H11	112.200	H7	C1	H8	109.867
H7	C1	H9	109.867	H8	C1	H9	107.297
H10	C5	H11	107.887	H12	C6	H13	108.220
H12	C6	H14	108.220	H13	C6	H14	108.462

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

using model chemistry: BLYP/aug-cc-pVTZ

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	-0.410
2	C	0.422
3	O	-0.190
4	O	-0.611
5	C	0.072
6	C	-0.635
7	H	0.218
8	H	0.146
9	H	0.146
10	H	0.182
11	H	0.182
12	H	0.193
13	H	0.142
14	H	0.142

	x	y	z	Total
	0.394	2.031	0.000	2.069
CHELPG
AIM
ESP

	x	y	z
x	11.243	0.686	0.000
y	0.686	9.479	0.000
z	0.000	0.000	7.318

<r²>	206.208
(<r²>)^1/2	14.360

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

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

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