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	hartrees
Energy at 0K	-307.347940
Energy at 298.15K
HF Energy	-307.347940
Nuclear repulsion energy	241.718408

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'	3120	3102	4.18	72.52	0.70	0.82
2	A'	3069	3052	17.05	91.52	0.70	0.82
3	A'	2993	2976	2.89	138.26	0.00	0.01
4	A'	2982	2965	16.24	170.46	0.00	0.01
5	A'	2976	2959	18.70	88.42	0.08	0.14
6	A'	1768	1758	208.77	3.15	0.29	0.45
7	A'	1441	1433	5.19	1.59	0.73	0.84
8	A'	1421	1412	2.04	20.51	0.74	0.85
9	A'	1390	1382	13.48	13.93	0.68	0.81
10	A'	1361	1353	5.43	6.57	0.69	0.82
11	A'	1330	1322	51.24	1.96	0.72	0.84
12	A'	1309	1301	28.60	3.78	0.64	0.78
13	A'	1217	1210	354.61	0.55	0.27	0.43
14	A'	1098	1092	6.06	5.48	0.15	0.26
15	A'	1042	1036	104.32	2.39	0.68	0.81
16	A'	964	958	16.74	0.81	0.16	0.27
17	A'	930	924	7.05	2.32	0.10	0.17
18	A'	830	826	6.73	7.69	0.33	0.49
19	A'	622	618	4.74	8.01	0.33	0.50
20	A'	412	409	0.62	0.44	0.59	0.74
21	A'	358	356	9.07	3.38	0.33	0.50
22	A'	188	187	4.11	0.43	0.66	0.79
23	A"	3071	3053	26.42	48.61	0.75	0.86
24	A"	3070	3053	1.75	57.98	0.75	0.86
25	A"	3019	3001	14.58	86.21	0.75	0.86
26	A"	1406	1398	6.28	16.10	0.75	0.86
27	A"	1395	1387	8.71	13.48	0.75	0.86
28	A"	1231	1224	0.67	7.40	0.75	0.86
29	A"	1123	1116	3.92	1.50	0.75	0.86
30	A"	1006	1000	5.94	0.00	0.75	0.86
31	A"	777	772	1.62	0.18	0.75	0.86
32	A"	579	576	2.33	0.87	0.75	0.86
33	A"	261	259	0.95	0.03	0.75	0.86
34	A"	152	151	3.37	0.05	0.75	0.86
35	A"	47	46	0.22	0.21	0.75	0.86
36	A"	5	5	0.98	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.322	0.044	0.000
C2	-0.918	-0.517	0.000
O3	0.000	0.494	0.000
O4	-0.619	-1.700	0.000
C5	1.386	0.060	0.000
C6	2.252	1.304	0.000
H7	-3.049	-0.785	0.000
H8	-2.477	0.685	0.891
H9	-2.477	0.685	-0.891
H10	1.562	-0.577	0.892
H11	1.562	-0.577	-0.892
H12	3.323	1.019	0.000
H13	2.059	1.924	-0.898
H14	2.059	1.924	0.898

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5122	2.3651	2.4376	3.7077	4.7445	1.1031	1.1080	1.1080	4.0334	4.0334	5.7289	4.8506	4.8506
C2	1.5122		1.3655	1.2202	2.3745	3.6557	2.1483	2.1608	2.1608	2.6361	2.6361	4.5107	3.9526	3.9526
O3	2.3651	1.3655		2.2800	1.4524	2.3934	3.3067	2.6391	2.6391	2.0941	2.0941	3.3646	2.6624	2.6624
O4	2.4376	1.2202	2.2800		2.6675	4.1556	2.5966	3.1517	3.1517	2.6103	2.6103	4.7894	4.5947	4.5947
C5	3.7077	2.3745	1.4524	2.6675		1.5164	4.5147	4.0131	4.0131	1.1104	1.1104	2.1623	2.1762	2.1762
C6	4.7445	3.6557	2.3934	4.1556	1.5164		5.6982	4.8520	4.8520	2.1937	2.1937	1.1083	1.1082	1.1082
H7	1.1031	2.1483	3.3067	2.5966	4.5147	5.6982		1.8115	1.8115	4.7014	4.7014	6.6231	5.8511	5.8511
H8	1.1080	2.1608	2.6391	3.1517	4.0131	4.8520	1.8115		1.7812	4.2318	4.5920	5.8779	5.0304	4.7018
H9	1.1080	2.1608	2.6391	3.1517	4.0131	4.8520	1.8115	1.7812		4.5920	4.2318	5.8779	4.7018	5.0304
H10	4.0334	2.6361	2.0941	2.6103	1.1104	2.1937	4.7014	4.2318	4.5920		1.7845	2.5393	3.1160	2.5507
H11	4.0334	2.6361	2.0941	2.6103	1.1104	2.1937	4.7014	4.5920	4.2318	1.7845		2.5393	2.5507	3.1160
H12	5.7289	4.5107	3.3646	4.7894	2.1623	1.1083	6.6231	5.8779	5.8779	2.5393	2.5393		1.7957	1.7957
H13	4.8506	3.9526	2.6624	4.5947	2.1762	1.1082	5.8511	5.0304	4.7018	3.1160	2.5507	1.7957		1.7952
H14	4.8506	3.9526	2.6624	4.5947	2.1762	1.1082	5.8511	4.7018	5.0304	2.5507	3.1160	1.7957	1.7952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.441	C1	C2	O4	125.946
C2	C1	H7	109.466	C2	C1	H8	110.153
C2	C1	H9	110.153	C2	O3	C5	114.805
O3	C2	O4	123.614	O3	C5	C6	107.430
O3	C5	H10	108.860	O3	C5	H11	108.860
C5	C6	H12	109.967	C5	C6	H13	111.070
C5	C6	H14	111.070	C6	C5	H10	112.339
C6	C5	H11	112.339	H7	C1	H8	110.027
H7	C1	H9	110.027	H8	C1	H9	106.986
H10	C5	H11	106.934	H12	C6	H13	108.224
H12	C6	H14	108.224	H13	C6	H14	108.186

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

using model chemistry: PBEPBE/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	-0.028
2	C	0.097
3	O	-0.236
4	O	-0.224
5	C	0.064
6	C	-0.064
7	H	0.054
8	H	0.063
9	H	0.063
10	H	0.041
11	H	0.041
12	H	0.038
13	H	0.045
14	H	0.045

	x	y	z	Total
	0.276	1.806	0.000	1.826
CHELPG
AIM
ESP

	x	y	z
x	9.642	0.572	0.000
y	0.572	7.836	0.000
z	0.000	0.000	6.022

<r²>	203.282
(<r²>)^1/2	14.258

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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