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	hartrees
Energy at 0K	-305.871522
Energy at 298.15K
HF Energy	-305.871522
Nuclear repulsion energy	242.205790

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'	3219	3080	4.50	63.65	0.68	0.81
2	A'	3171	3034	16.84	66.90	0.72	0.84
3	A'	3104	2970	1.87	58.25	0.00	0.00
4	A'	3103	2969	8.96	126.16	0.07	0.13
5	A'	3094	2960	11.07	95.79	0.02	0.03
6	A'	1799	1721	151.97	1.83	0.49	0.65
7	A'	1577	1508	8.67	0.87	0.72	0.84
8	A'	1564	1496	4.72	30.20	0.75	0.86
9	A'	1528	1462	19.12	19.26	0.74	0.85
10	A'	1464	1400	12.78	5.74	0.67	0.80
11	A'	1442	1379	46.13	5.31	0.69	0.82
12	A'	1416	1355	1.11	4.24	0.74	0.85
13	A'	1265	1211	404.04	0.64	0.40	0.57
14	A'	1153	1103	12.78	6.35	0.15	0.27
15	A'	1077	1030	114.02	2.70	0.65	0.79
16	A'	1031	986	2.33	2.17	0.45	0.62
17	A'	945	904	2.84	1.44	0.49	0.66
18	A'	848	811	8.11	14.16	0.28	0.44
19	A'	635	607	6.23	9.39	0.34	0.51
20	A'	404	387	0.56	0.28	0.57	0.73
21	A'	358	342	13.54	2.51	0.37	0.54
22	A'	185	177	5.21	0.30	0.70	0.82
23	A"	3183	3045	25.41	19.03	0.75	0.86
24	A"	3171	3034	2.05	54.81	0.75	0.86
25	A"	3145	3009	7.74	79.70	0.75	0.86
26	A"	1552	1485	8.54	23.88	0.75	0.86
27	A"	1540	1474	12.29	21.21	0.75	0.86
28	A"	1314	1257	0.03	12.83	0.75	0.86
29	A"	1192	1141	5.86	4.23	0.75	0.86
30	A"	1102	1054	11.90	0.42	0.75	0.86
31	A"	844	807	2.65	0.10	0.75	0.86
32	A"	603	577	3.98	1.42	0.75	0.86
33	A"	258	247	1.79	0.00	0.75	0.86
34	A"	156	149	5.81	0.01	0.75	0.86
35	A"	75	72	1.20	0.12	0.75	0.86
36	A"	40	38	0.29	0.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.313	0.070	0.000
C2	-0.931	-0.518	0.000
O3	0.000	0.491	0.000
O4	-0.616	-1.698	0.000
C5	1.402	0.034	0.000
C6	2.238	1.300	0.000
H7	-3.050	-0.730	0.000
H8	-2.439	0.702	0.881
H9	-2.439	0.702	-0.881
H10	1.576	-0.583	0.883
H11	1.576	-0.583	-0.883
H12	3.302	1.053	0.000
H13	2.011	1.895	-0.886
H14	2.011	1.895	0.886

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5028	2.3513	2.4514	3.7160	4.7143	1.0870	1.0917	1.0917	4.0415	4.0415	5.7002	4.7764	4.7764
C2	1.5028		1.3726	1.2213	2.3975	3.6529	2.1295	2.1313	2.1313	2.6584	2.6584	4.5143	3.9065	3.9065
O3	2.3513	1.3726		2.2740	1.4748	2.3796	3.2847	2.6023	2.6023	2.1016	2.1016	3.3490	2.6077	2.6077
O4	2.4514	1.2213	2.2740		2.6599	4.1390	2.6195	3.1407	3.1407	2.6130	2.6130	4.7868	4.5382	4.5382
C5	3.7160	2.3975	1.4748	2.6599		1.5164	4.5170	3.9978	3.9978	1.0915	1.0915	2.1550	2.1487	2.1487
C6	4.7143	3.6529	2.3796	4.1390	1.5164		5.6634	4.7969	4.7969	2.1825	2.1825	1.0921	1.0909	1.0909
H7	1.0870	2.1295	3.2847	2.6195	4.5170	5.6634		1.7883	1.7883	4.7114	4.7114	6.5965	5.7690	5.7690
H8	1.0917	2.1313	2.6023	3.1407	3.9978	4.7969	1.7883		1.7626	4.2159	4.5704	5.8188	4.9347	4.6075
H9	1.0917	2.1313	2.6023	3.1407	3.9978	4.7969	1.7883	1.7626		4.5704	4.2159	5.8188	4.6075	4.9347
H10	4.0415	2.6584	2.1016	2.6130	1.0915	2.1825	4.7114	4.2159	4.5704		1.7667	2.5364	3.0755	2.5158
H11	4.0415	2.6584	2.1016	2.6130	1.0915	2.1825	4.7114	4.5704	4.2159	1.7667		2.5364	2.5158	3.0755
H12	5.7002	4.5143	3.3490	4.7868	2.1550	1.0921	6.5965	5.8188	5.8188	2.5364	2.5364		1.7775	1.7775
H13	4.7764	3.9065	2.6077	4.5382	2.1487	1.0909	5.7690	4.9347	4.6075	3.0755	2.5158	1.7775		1.7714
H14	4.7764	3.9065	2.6077	4.5382	2.1487	1.0909	5.7690	4.6075	4.9347	2.5158	3.0755	1.7775	1.7714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.630	C1	C2	O4	127.991
C2	C1	H7	109.578	C2	C1	H8	109.443
C2	C1	H9	109.443	C2	O3	C5	114.655
O3	C2	O4	122.379	O3	C5	C6	105.402
O3	C5	H10	109.037	O3	C5	H11	109.037
C5	C6	H12	110.350	C5	C6	H13	109.920
C5	C6	H14	109.920	C6	C5	H10	112.605
C6	C5	H11	112.605	H7	C1	H8	110.338
H7	C1	H9	110.338	H8	C1	H9	107.670
H10	C5	H11	108.051	H12	C6	H13	109.027
H12	C6	H14	109.027	H13	C6	H14	108.560

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

using model chemistry: B1B95/3-21G

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	-0.683
2	C	0.646
3	O	-0.524
4	O	-0.493
5	C	-0.192
6	C	-0.634
7	H	0.244
8	H	0.252
9	H	0.252
10	H	0.233
11	H	0.233
12	H	0.212
13	H	0.227
14	H	0.227

	x	y	z	Total
	0.262	1.700	0.000	1.721
CHELPG
AIM
ESP

	x	y	z
x	8.037	0.467	0.000
y	0.467	6.741	0.000
z	0.000	0.000	5.053

<r²>	201.589
(<r²>)^1/2	14.198

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

using model chemistry: B1B95/3-21G

States and conformations

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