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	hartrees
Energy at 0K	-307.670336
Energy at 298.15K
HF Energy	-307.670336
Nuclear repulsion energy	243.867022

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'	3206	3072	5.57	55.39	0.67	0.81
2	A'	3154	3023	20.84	67.43	0.69	0.82
3	A'	3085	2956	17.49	91.16	0.05	0.09
4	A'	3079	2951	1.36	195.45	0.00	0.01
5	A'	3068	2940	16.81	171.25	0.00	0.01
6	A'	1820	1745	276.92	7.40	0.25	0.39
7	A'	1500	1437	6.98	1.21	0.75	0.86
8	A'	1476	1415	2.93	6.38	0.75	0.86
9	A'	1447	1387	14.95	5.46	0.60	0.75
10	A'	1422	1362	8.65	1.56	0.75	0.86
11	A'	1390	1332	100.99	0.27	0.65	0.79
12	A'	1368	1311	15.28	0.87	0.32	0.49
13	A'	1285	1231	365.79	1.09	0.61	0.76
14	A'	1141	1094	8.98	7.96	0.10	0.19
15	A'	1096	1051	96.41	1.94	0.75	0.86
16	A'	1009	967	9.01	1.11	0.15	0.26
17	A'	967	927	6.02	2.57	0.12	0.21
18	A'	870	833	7.10	6.18	0.21	0.34
19	A'	646	619	6.73	7.41	0.20	0.34
20	A'	429	411	1.00	0.27	0.66	0.79
21	A'	370	355	9.30	3.15	0.21	0.35
22	A'	194	186	5.89	0.39	0.55	0.71
23	A"	3161	3030	34.63	16.74	0.75	0.86
24	A"	3158	3027	3.85	51.19	0.75	0.86
25	A"	3131	3000	4.31	79.16	0.75	0.86
26	A"	1465	1404	6.94	5.00	0.75	0.86
27	A"	1455	1395	8.22	4.19	0.75	0.86
28	A"	1288	1235	1.13	3.65	0.75	0.86
29	A"	1172	1123	3.44	0.31	0.75	0.86
30	A"	1053	1009	6.17	0.08	0.75	0.86
31	A"	806	772	0.95	0.20	0.75	0.86
32	A"	611	585	4.55	0.35	0.75	0.86
33	A"	262	251	0.95	0.02	0.75	0.86
34	A"	156	149	4.62	0.03	0.75	0.86
35	A"	65	63	0.38	0.22	0.75	0.86
36	A"	46	44	0.39	0.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.308	0.032	0.000
C2	-0.909	-0.512	0.000
O3	0.000	0.480	0.000
O4	-0.613	-1.684	0.000
C5	1.378	0.065	0.000
C6	2.232	1.309	0.000
H7	-3.019	-0.797	0.000
H8	-2.463	0.662	0.884
H9	-2.463	0.662	-0.884
H10	1.556	-0.558	0.885
H11	1.556	-0.558	-0.885
H12	3.292	1.025	0.000
H13	2.040	1.919	-0.890
H14	2.040	1.919	0.890

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5008	2.3509	2.4118	3.6856	4.7163	1.0917	1.0964	1.0964	4.0075	4.0075	5.6870	4.8224	4.8224
C2	1.5008		1.3458	1.2087	2.3583	3.6309	2.1287	2.1386	2.1386	2.6195	2.6195	4.4731	3.9241	3.9241
O3	2.3509	1.3458		2.2493	1.4390	2.3811	3.2776	2.6228	2.6228	2.0695	2.0695	3.3366	2.6502	2.6502
O4	2.4118	1.2087	2.2493		2.6495	4.1291	2.5643	3.1156	3.1156	2.5989	2.5989	4.7520	4.5618	4.5618
C5	3.6856	2.3583	1.4390	2.6495		1.5091	4.4799	3.9858	3.9858	1.0969	1.0969	2.1414	2.1608	2.1608
C6	4.7163	3.6309	2.3811	4.1291	1.5091		5.6573	4.8212	4.8212	2.1737	2.1737	1.0969	1.0964	1.0964
H7	1.0917	2.1287	3.2776	2.5643	4.4799	5.6573		1.7938	1.7938	4.6656	4.6656	6.5681	5.8100	5.8100
H8	1.0964	2.1386	2.6228	3.1156	3.9858	4.8212	1.7938		1.7675	4.1999	4.5572	5.8335	5.0000	4.6748
H9	1.0964	2.1386	2.6228	3.1156	3.9858	4.8212	1.7938	1.7675		4.5572	4.1999	5.8335	4.6748	5.0000
H10	4.0075	2.6195	2.0695	2.5989	1.0969	2.1737	4.6656	4.1999	4.5572		1.7704	2.5103	3.0857	2.5240
H11	4.0075	2.6195	2.0695	2.5989	1.0969	2.1737	4.6656	4.5572	4.1999	1.7704		2.5103	2.5240	3.0857
H12	5.6870	4.4731	3.3366	4.7520	2.1414	1.0969	6.5681	5.8335	5.8335	2.5103	2.5103		1.7777	1.7777
H13	4.8224	3.9241	2.6502	4.5618	2.1608	1.0964	5.8100	5.0000	4.6748	3.0857	2.5240	1.7777		1.7798
H14	4.8224	3.9241	2.6502	4.5618	2.1608	1.0964	5.8100	4.6748	5.0000	2.5240	3.0857	1.7777	1.7798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.241	C1	C2	O4	125.437
C2	C1	H7	109.380	C2	C1	H8	109.881
C2	C1	H9	109.881	C2	O3	C5	115.706
O3	C2	O4	123.322	O3	C5	C6	107.718
O3	C5	H10	108.636	O3	C5	H11	108.636
C5	C6	H12	109.495	C5	C6	H13	111.072
C5	C6	H14	111.072	C6	C5	H10	112.077
C6	C5	H11	112.077	H7	C1	H8	110.129
H7	C1	H9	110.129	H8	C1	H9	107.420
H10	C5	H11	107.603	H12	C6	H13	108.297
H12	C6	H14	108.297	H13	C6	H14	108.522

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

using model chemistry: mPW1PW91/aug-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	0.280
2	C	0.480
3	O	-0.573
4	O	-0.539
5	C	0.922
6	C	0.359
7	H	-0.082
8	H	-0.025
9	H	-0.025
10	H	-0.260
11	H	-0.260
12	H	-0.086
13	H	-0.095
14	H	-0.095

	x	y	z	Total
	0.277	2.083	0.000	2.101
CHELPG
AIM
ESP

	x	y	z
x	10.279	0.580	0.000
y	0.580	8.861	0.000
z	0.000	0.000	6.929

<r²>	200.858
(<r²>)^1/2	14.172

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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