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	hartrees
Energy at 0K	-307.824111
Energy at 298.15K
HF Energy	-307.824111
Nuclear repulsion energy	243.176272

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'	3162	3052	6.93	63.18	0.66	0.80
2	A'	3109	3001	25.27	73.08	0.69	0.82
3	A'	3055	2949	5.94	93.03	0.00	0.00
4	A'	3053	2948	12.07	152.20	0.06	0.10
5	A'	3042	2937	16.38	157.72	0.00	0.01
6	A'	1793	1731	272.73	4.44	0.30	0.46
7	A'	1524	1471	6.47	1.62	0.75	0.86
8	A'	1502	1450	3.36	13.82	0.74	0.85
9	A'	1476	1425	14.58	8.60	0.68	0.81
10	A'	1433	1383	5.84	2.79	0.75	0.86
11	A'	1410	1361	34.21	0.34	0.73	0.85
12	A'	1397	1349	18.67	2.84	0.71	0.83
13	A'	1261	1218	422.62	0.32	0.27	0.43
14	A'	1139	1099	11.19	7.38	0.13	0.23
15	A'	1065	1028	133.39	2.61	0.74	0.85
16	A'	1014	979	4.36	1.81	0.24	0.39
17	A'	945	912	9.29	1.99	0.16	0.28
18	A'	859	830	11.07	7.76	0.30	0.47
19	A'	639	617	4.80	8.47	0.31	0.47
20	A'	433	418	0.90	0.43	0.65	0.79
21	A'	369	356	8.51	3.34	0.29	0.45
22	A'	193	186	5.53	0.33	0.61	0.76
23	A"	3119	3011	39.63	15.53	0.75	0.86
24	A"	3114	3006	5.08	54.87	0.75	0.86
25	A"	3088	2982	4.06	90.75	0.75	0.86
26	A"	1490	1438	7.13	10.47	0.75	0.86
27	A"	1481	1430	9.65	8.74	0.75	0.86
28	A"	1301	1256	0.90	9.40	0.75	0.86
29	A"	1181	1141	3.93	0.87	0.75	0.86
30	A"	1070	1033	5.80	0.23	0.75	0.86
31	A"	817	789	0.54	0.17	0.75	0.86
32	A"	607	586	5.65	1.41	0.75	0.86
33	A"	264	255	1.12	0.07	0.75	0.86
34	A"	152	147	5.12	0.02	0.75	0.86
35	A"	65	62	0.36	0.37	0.75	0.86
36	A"	36	34	0.53	0.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.313	0.017	0.000
C2	-0.910	-0.530	0.000
O3	0.000	0.470	0.000
O4	-0.613	-1.699	0.000
C5	1.394	0.078	0.000
C6	2.225	1.342	0.000
H7	-3.023	-0.806	0.000
H8	-2.470	0.644	0.879
H9	-2.470	0.644	-0.879
H10	1.586	-0.537	0.881
H11	1.586	-0.537	-0.881
H12	3.286	1.085	0.000
H13	2.019	1.946	-0.885
H14	2.019	1.946	0.885

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5062	2.3570	2.4157	3.7076	4.7275	1.0866	1.0912	1.0912	4.0353	4.0353	5.6999	4.8241	4.8241
C2	1.5062		1.3517	1.2064	2.3826	3.6512	2.1306	2.1412	2.1412	2.6464	2.6464	4.4957	3.9361	3.9361
O3	2.3570	1.3517		2.2542	1.4480	2.3898	3.2807	2.6275	2.6275	2.0747	2.0747	3.3429	2.6532	2.6532
O4	2.4157	1.2064	2.2542		2.6811	4.1602	2.5694	3.1161	3.1161	2.6387	2.6387	4.7912	4.5829	4.5829
C5	3.7076	2.3826	1.4480	2.6811		1.5130	4.5040	4.0028	4.0028	1.0915	1.0915	2.1432	2.1598	2.1598
C6	4.7275	3.6512	2.3898	4.1602	1.5130		5.6701	4.8271	4.8271	2.1719	2.1719	1.0918	1.0911	1.0911
H7	1.0866	2.1306	3.2807	2.5694	4.5040	5.6701		1.7835	1.7835	4.6993	4.6993	6.5856	5.8116	5.8116
H8	1.0912	2.1412	2.6275	3.1161	4.0028	4.8271	1.7835		1.7589	4.2238	4.5760	5.8391	4.9959	4.6739
H9	1.0912	2.1412	2.6275	3.1161	4.0028	4.8271	1.7835	1.7589		4.5760	4.2238	5.8391	4.6739	4.9959
H10	4.0353	2.6464	2.0747	2.6387	1.0915	2.1719	4.6993	4.2238	4.5760		1.7623	2.5095	3.0780	2.5208
H11	4.0353	2.6464	2.0747	2.6387	1.0915	2.1719	4.6993	4.5760	4.2238	1.7623		2.5095	2.5208	3.0780
H12	5.6999	4.4957	3.3429	4.7912	2.1432	1.0918	6.5856	5.8391	5.8391	2.5095	2.5095		1.7693	1.7693
H13	4.8241	3.9361	2.6532	4.5829	2.1598	1.0911	5.8116	4.9959	4.6739	3.0780	2.5208	1.7693		1.7702
H14	4.8241	3.9361	2.6532	4.5829	2.1598	1.0911	5.8116	4.6739	4.9959	2.5208	3.0780	1.7693	1.7702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.007	C1	C2	O4	125.522
C2	C1	H7	109.457	C2	C1	H8	110.021
C2	C1	H9	110.021	C2	O3	C5	116.603
O3	C2	O4	123.471	O3	C5	C6	107.607
O3	C5	H10	108.753	O3	C5	H11	108.753
C5	C6	H12	109.666	C5	C6	H13	111.036
C5	C6	H14	111.036	C6	C5	H10	111.991
C6	C5	H11	111.991	H7	C1	H8	109.957
H7	C1	H9	109.957	H8	C1	H9	107.405
H10	C5	H11	107.665	H12	C6	H13	108.294
H12	C6	H14	108.294	H13	C6	H14	108.428

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

using model chemistry: B3LYP/TZVP

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	-0.386
2	C	0.280
3	O	-0.212
4	O	-0.328
5	C	-0.074
6	C	-0.317
7	H	0.149
8	H	0.139
9	H	0.139
10	H	0.128
11	H	0.128
12	H	0.115
13	H	0.121
14	H	0.121

	x	y	z	Total
	0.338	2.032	0.000	2.060
CHELPG
AIM
ESP

	x	y	z
x	9.489	0.519	0.000
y	0.519	8.369	0.000
z	0.000	0.000	6.526

<r²>	202.598
(<r²>)^1/2	14.234

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

using model chemistry: B3LYP/TZVP

States and conformations

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