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	hartrees
Energy at 0K	-307.577662
Energy at 298.15K
HF Energy	-307.203218
Nuclear repulsion energy	243.858710

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'	3187	3057	6.33	60.48	0.67	0.81
2	A'	3137	3009	22.52	69.75	0.70	0.82
3	A'	3078	2953	17.93	31.59	0.17	0.29
4	A'	3076	2951	0.12	211.14	0.01	0.02
5	A'	3063	2939	15.72	151.03	0.01	0.01
6	A'	1792	1719	231.40	4.23	0.37	0.54
7	A'	1535	1473	5.38	1.39	0.75	0.86
8	A'	1513	1452	2.96	11.03	0.75	0.86
9	A'	1486	1425	14.43	7.98	0.68	0.81
10	A'	1438	1380	5.53	1.60	0.71	0.83
11	A'	1415	1358	39.37	0.26	0.75	0.86
12	A'	1400	1343	20.55	1.17	0.66	0.79
13	A'	1275	1223	406.93	0.74	0.50	0.66
14	A'	1146	1099	10.18	7.16	0.12	0.21
15	A'	1081	1037	118.48	2.31	0.75	0.86
16	A'	1020	979	7.21	1.81	0.19	0.33
17	A'	953	914	7.63	1.85	0.14	0.25
18	A'	864	829	10.40	8.52	0.24	0.38
19	A'	641	615	6.04	7.84	0.28	0.43
20	A'	430	413	0.79	0.28	0.66	0.80
21	A'	370	355	8.77	3.02	0.28	0.44
22	A'	195	187	5.06	0.38	0.61	0.76
23	A"	3146	3018	36.29	15.11	0.75	0.86
24	A"	3143	3015	4.46	53.13	0.75	0.86
25	A"	3116	2990	3.86	86.32	0.75	0.86
26	A"	1501	1440	6.32	7.96	0.75	0.86
27	A"	1493	1432	7.59	6.99	0.75	0.86
28	A"	1306	1253	1.13	4.98	0.75	0.86
29	A"	1191	1143	3.57	0.62	0.75	0.86
30	A"	1075	1032	5.08	0.04	0.75	0.86
31	A"	819	785	0.58	0.13	0.75	0.86
32	A"	611	586	4.69	0.72	0.75	0.86
33	A"	265	254	1.05	0.02	0.75	0.86
34	A"	154	147	4.32	0.02	0.75	0.86
35	A"	68	65	0.27	0.19	0.75	0.86
36	A"	44	42	0.49	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.308	0.031	0.000
C2	-0.908	-0.518	0.000
O3	0.000	0.481	0.000
O4	-0.613	-1.689	0.000
C5	1.383	0.065	0.000
C6	2.229	1.316	0.000
H7	-3.018	-0.788	0.000
H8	-2.459	0.657	0.877
H9	-2.459	0.657	-0.877
H10	1.563	-0.552	0.879
H11	1.563	-0.552	-0.879
H12	3.284	1.046	0.000
H13	2.029	1.919	-0.883
H14	2.029	1.919	0.883

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5033	2.3513	2.4149	3.6908	4.7153	1.0839	1.0882	1.0882	4.0117	4.0117	5.6835	4.8115	4.8115
C2	1.5033		1.3502	1.2076	2.3643	3.6341	2.1263	2.1342	2.1342	2.6231	2.6231	4.4751	3.9175	3.9175
O3	2.3513	1.3502		2.2547	1.4439	2.3803	3.2735	2.6170	2.6170	2.0689	2.0689	3.3325	2.6389	2.6389
O4	2.4149	1.2076	2.2547		2.6569	4.1358	2.5678	3.1114	3.1114	2.6077	2.6077	4.7612	4.5582	4.5582
C5	3.6908	2.3643	1.4439	2.6569		1.5101	4.4822	3.9851	3.9851	1.0885	1.0885	2.1397	2.1529	2.1529
C6	4.7153	3.6341	2.3803	4.1358	1.5101		5.6527	4.8151	4.8151	2.1685	2.1685	1.0890	1.0882	1.0882
H7	1.0839	2.1263	3.2735	2.5678	4.4822	5.6527		1.7802	1.7802	4.6699	4.6699	6.5633	5.7943	5.7943
H8	1.0882	2.1342	2.6170	3.1114	3.9851	4.8151	1.7802		1.7548	4.1996	4.5520	5.8232	4.9834	4.6621
H9	1.0882	2.1342	2.6170	3.1114	3.9851	4.8151	1.7802	1.7548		4.5520	4.1996	5.8232	4.6621	4.9834
H10	4.0117	2.6231	2.0689	2.6077	1.0885	2.1685	4.6699	4.1996	4.5520		1.7576	2.5077	3.0701	2.5143
H11	4.0117	2.6231	2.0689	2.6077	1.0885	2.1685	4.6699	4.5520	4.1996	1.7576		2.5077	2.5143	3.0701
H12	5.6835	4.4751	3.3325	4.7612	2.1397	1.0890	6.5633	5.8232	5.8232	2.5077	2.5077		1.7659	1.7659
H13	4.8115	3.9175	2.6389	4.5582	2.1529	1.0882	5.7943	4.9834	4.6621	3.0701	2.5143	1.7659		1.7657
H14	4.8115	3.9175	2.6389	4.5582	2.1529	1.0882	5.7943	4.6621	4.9834	2.5143	3.0701	1.7659	1.7657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.861	C1	C2	O4	125.593
C2	C1	H7	109.471	C2	C1	H8	109.846
C2	C1	H9	109.846	C2	O3	C5	115.552
O3	C2	O4	123.546	O3	C5	C6	107.353
O3	C5	H10	108.753	O3	C5	H11	108.753
C5	C6	H12	109.768	C5	C6	H13	110.866
C5	C6	H14	110.866	C6	C5	H10	112.110
C6	C5	H11	112.110	H7	C1	H8	110.091
H7	C1	H9	110.091	H8	C1	H9	107.473
H10	C5	H11	107.679	H12	C6	H13	108.406
H12	C6	H14	108.406	H13	C6	H14	108.455

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

using model chemistry: B2PLYP/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	-0.315
2	C	0.275
3	O	-0.235
4	O	-0.304
5	C	-0.002
6	C	-0.311
7	H	0.128
8	H	0.120
9	H	0.120
10	H	0.101
11	H	0.101
12	H	0.104
13	H	0.109
14	H	0.109

	x	y	z	Total
	0.293	1.928	0.000	1.950
CHELPG
AIM
ESP

	x	y	z
x	9.684	0.564	0.000
y	0.564	8.236	0.002
z	0.000	0.002	6.455

<r²>	201.060
(<r²>)^1/2	14.180

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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