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	hartrees
Energy at 0K	-307.609146
Energy at 298.15K
HF Energy	-307.609146
Nuclear repulsion energy	243.506442

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	3084	4.30
2	A'	3144	3034	18.22
3	A'	3067	2960	2.90
4	A'	3059	2952	15.25
5	A'	3054	2948	18.64
6	A'	1840	1776	244.53
7	A'	1493	1440	5.77
8	A'	1470	1419	2.22
9	A'	1438	1388	14.92
10	A'	1416	1366	8.03
11	A'	1383	1335	90.07
12	A'	1360	1312	28.23
13	A'	1278	1233	382.93
14	A'	1135	1096	13.23
15	A'	1091	1053	91.36
16	A'	1002	967	10.03
17	A'	963	929	4.67
18	A'	867	837	7.13
19	A'	644	621	6.78
20	A'	425	411	0.74
21	A'	369	356	9.78
22	A'	193	187	4.71
23	A"	3148	3038	9.46
24	A"	3148	3038	21.21
25	A"	3105	2996	12.16
26	A"	1455	1404	6.70
27	A"	1444	1393	9.00
28	A"	1280	1235	0.91
29	A"	1164	1123	4.57
30	A"	1048	1011	7.69
31	A"	804	776	1.32
32	A"	604	582	3.76
33	A"	267	258	1.00
34	A"	153	148	3.86
35	A"	59	57	0.00
36	A"	49	47	1.17

Atom	x (Å)	y (Å)	z (Å)
C1	-2.308	0.032	0.000
C2	-0.908	-0.518	0.000
O3	0.000	0.481	0.000
O4	-0.610	-1.689	0.000
C5	1.378	0.066	0.000
C6	2.230	1.313	0.000
H7	-3.027	-0.795	0.000
H8	-2.463	0.667	0.885
H9	-2.463	0.667	-0.885
H10	1.562	-0.562	0.886
H11	1.562	-0.562	-0.886
H12	3.296	1.039	0.000
H13	2.032	1.927	-0.892
H14	2.032	1.927	0.892

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5044	2.3515	2.4177	3.6859	4.7160	1.0955	1.1002	1.1002	4.0148	4.0148	5.6944	4.8191	4.8191
C2	1.5044		1.3497	1.2085	2.3589	3.6333	2.1370	2.1459	2.1459	2.6247	2.6247	4.4833	3.9261	3.9261
O3	2.3515	1.3497		2.2542	1.4387	2.3806	3.2847	2.6238	2.6238	2.0770	2.0770	3.3434	2.6486	2.6486
O4	2.4177	1.2085	2.2542		2.6518	4.1331	2.5768	3.1250	3.1250	2.6028	2.6028	4.7650	4.5664	4.5664
C5	3.6859	2.3589	1.4387	2.6518		1.5107	4.4878	3.9868	3.9868	1.1019	1.1019	2.1514	2.1647	2.1647
C6	4.7160	3.6333	2.3806	4.1331	1.5107		5.6641	4.8197	4.8197	2.1791	2.1791	1.1007	1.1005	1.1005
H7	1.0955	2.1370	3.2847	2.5768	4.4878	5.6641		1.7993	1.7993	4.6797	4.6797	6.5839	5.8134	5.8134
H8	1.1002	2.1459	2.6238	3.1250	3.9868	4.8197	1.7993		1.7705	4.2087	4.5663	5.8390	4.9951	4.6684
H9	1.1002	2.1459	2.6238	3.1250	3.9868	4.8197	1.7993	1.7705		4.5663	4.2087	5.8390	4.6684	4.9951
H10	4.0148	2.6247	2.0770	2.6028	1.1019	2.1791	4.6797	4.2087	4.5663		1.7723	2.5213	3.0947	2.5331
H11	4.0148	2.6247	2.0770	2.6028	1.1019	2.1791	4.6797	4.5663	4.2087	1.7723		2.5213	2.5331	3.0947
H12	5.6944	4.4833	3.3434	4.7650	2.1514	1.1007	6.5839	5.8390	5.8390	2.5213	2.5213		1.7838	1.7838
H13	4.8191	3.9261	2.6486	4.5664	2.1647	1.1005	5.8134	4.9951	4.6684	3.0947	2.5331	1.7838		1.7832
H14	4.8191	3.9261	2.6486	4.5664	2.1647	1.1005	5.8134	4.6684	4.9951	2.5331	3.0947	1.7838	1.7832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.840	C1	C2	O4	125.693
C2	C1	H7	109.560	C2	C1	H8	109.986
C2	C1	H9	109.986	C2	O3	C5	115.517
O3	C2	O4	123.467	O3	C5	C6	107.612
O3	C5	H10	108.960	O3	C5	H11	108.960
C5	C6	H12	109.954	C5	C6	H13	111.015
C5	C6	H14	111.015	C6	C5	H10	112.091
C6	C5	H11	112.091	H7	C1	H8	110.066
H7	C1	H9	110.066	H8	C1	H9	107.147
H10	C5	H11	107.064	H12	C6	H13	108.268
H12	C6	H14	108.268	H13	C6	H14	108.227

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

using model chemistry: B3PW91/cc-pVDZ

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	-0.050
2	C	0.144
3	O	-0.281
4	O	-0.261
5	C	0.061
6	C	-0.089
7	H	0.067
8	H	0.074
9	H	0.074
10	H	0.053
11	H	0.053
12	H	0.048
13	H	0.055
14	H	0.055

	x	y	z	Total
	0.256	1.883	0.000	1.901
CHELPG
AIM
ESP

	x	y	z
x	8.985	0.502	0.000
y	0.502	7.544	0.000
z	0.000	0.000	5.840

<r²>	200.828
(<r²>)^1/2	14.171

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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