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	hartrees
Energy at 0K	-305.902886
Energy at 298.15K
HF Energy	-305.902886
Nuclear repulsion energy	241.168868

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	3072	5.16
2	A'	3148	3026	18.09
3	A'	3083	2964	5.05
4	A'	3082	2963	6.98
5	A'	3073	2954	11.94
6	A'	1781	1712	149.09
7	A'	1570	1509	8.90
8	A'	1558	1498	4.66
9	A'	1522	1463	19.52
10	A'	1461	1404	13.21
11	A'	1435	1379	43.07
12	A'	1411	1356	0.83
13	A'	1250	1202	390.65
14	A'	1148	1104	12.10
15	A'	1066	1025	122.62
16	A'	1025	986	1.74
17	A'	936	899	2.85
18	A'	839	807	7.84
19	A'	630	606	5.37
20	A'	409	393	0.54
21	A'	356	343	12.62
22	A'	185	178	5.41
23	A"	3161	3038	27.56
24	A"	3148	3026	2.57
25	A"	3123	3002	7.67
26	A"	1548	1488	8.49
27	A"	1535	1476	12.23
28	A"	1312	1261	0.10
29	A"	1186	1140	5.40
30	A"	1097	1054	11.92
31	A"	844	811	2.76
32	A"	601	577	3.56
33	A"	260	250	1.66
34	A"	154	148	5.72
35	A"	77	74	1.35
36	A"	40	38	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	-2.320	0.067	0.000
C2	-0.933	-0.527	0.000
O3	0.000	0.488	0.000
O4	-0.624	-1.713	0.000
C5	1.411	0.042	0.000
C6	2.243	1.316	0.000
H7	-3.059	-0.734	0.000
H8	-2.446	0.701	0.884
H9	-2.446	0.701	-0.884
H10	1.593	-0.574	0.886
H11	1.593	-0.574	-0.886
H12	3.311	1.070	0.000
H13	2.015	1.912	-0.889
H14	2.015	1.912	0.889

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5088	2.3575	2.4583	3.7311	4.7305	1.0903	1.0951	1.0951	4.0626	4.0626	5.7192	4.7944	4.7944
C2	1.5088		1.3783	1.2251	2.4122	3.6717	2.1367	2.1402	2.1402	2.6770	2.6770	4.5341	3.9282	3.9282
O3	2.3575	1.3783		2.2869	1.4800	2.3910	3.2943	2.6098	2.6098	2.1096	2.1096	3.3617	2.6231	2.6231
O4	2.4583	1.2251	2.2869		2.6871	4.1699	2.6249	3.1509	3.1509	2.6447	2.6447	4.8190	4.5709	4.5709
C5	3.7311	2.4122	1.4800	2.6871		1.5209	4.5376	4.0121	4.0121	1.0947	1.0947	2.1597	2.1567	2.1567
C6	4.7305	3.6717	2.3910	4.1699	1.5209		5.6848	4.8114	4.8114	2.1862	2.1862	1.0956	1.0943	1.0943
H7	1.0903	2.1367	3.2943	2.6249	4.5376	5.6848		1.7934	1.7934	4.7386	4.7386	6.6208	5.7918	5.7918
H8	1.0951	2.1402	2.6098	3.1509	4.0121	4.8114	1.7934		1.7677	4.2357	4.5907	5.8363	4.9512	4.6231
H9	1.0951	2.1402	2.6098	3.1509	4.0121	4.8114	1.7934	1.7677		4.5907	4.2357	5.8363	4.6231	4.9512
H10	4.0626	2.6770	2.1096	2.6447	1.0947	2.1862	4.7386	4.2357	4.5907		1.7725	2.5377	3.0840	2.5221
H11	4.0626	2.6770	2.1096	2.6447	1.0947	2.1862	4.7386	4.5907	4.2357	1.7725		2.5377	2.5221	3.0840
H12	5.7192	4.5341	3.3617	4.8190	2.1597	1.0956	6.6208	5.8363	5.8363	2.5377	2.5377		1.7826	1.7826
H13	4.7944	3.9282	2.6231	4.5709	2.1567	1.0943	5.7918	4.9512	4.6231	3.0840	2.5221	1.7826		1.7771
H14	4.7944	3.9282	2.6231	4.5709	2.1567	1.0943	5.7918	4.6231	4.9512	2.5221	3.0840	1.7826	1.7771

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.402	C1	C2	O4	127.798
C2	C1	H7	109.535	C2	C1	H8	109.528
C2	C1	H9	109.528	C2	O3	C5	115.072
O3	C2	O4	122.801	O3	C5	C6	105.639
O3	C5	H10	109.123	O3	C5	H11	109.123
C5	C6	H12	110.198	C5	C6	H13	110.040
C5	C6	H14	110.040	C6	C5	H10	112.382
C6	C5	H11	112.382	H7	C1	H8	110.294
H7	C1	H9	110.294	H8	C1	H9	107.632
H10	C5	H11	108.107	H12	C6	H13	108.976
H12	C6	H14	108.976	H13	C6	H14	108.575

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

using model chemistry: B3PW91/3-21G

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	-0.697
2	C	0.643
3	O	-0.512
4	O	-0.491
5	C	-0.197
6	C	-0.645
7	H	0.247
8	H	0.254
9	H	0.254
10	H	0.235
11	H	0.235
12	H	0.215
13	H	0.230
14	H	0.230

	x	y	z	Total
	0.313	1.731	0.000	1.759
CHELPG
AIM
ESP

	x	y	z
x	8.156	0.493	0.000
y	0.493	6.807	0.000
z	0.000	0.000	5.090

<r²>	203.364
(<r²>)^1/2	14.261

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

using model chemistry: B3PW91/3-21G

States and conformations

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