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	hartrees
Energy at 0K	-307.727911
Energy at 298.15K
HF Energy	-307.727911
Nuclear repulsion energy	244.505015

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'	3186	3047	5.88	53.61	0.68	0.81
2	A'	3138	3002	21.02	64.80	0.68	0.81
3	A'	3074	2940	3.53	141.93	0.00	0.00
4	A'	3070	2937	14.80	140.85	0.03	0.07
5	A'	3059	2926	16.09	165.14	0.00	0.01
6	A'	1830	1750	295.92	8.29	0.22	0.36
7	A'	1526	1460	7.35	1.23	0.75	0.86
8	A'	1505	1439	3.14	6.46	0.75	0.86
9	A'	1477	1413	14.93	5.41	0.62	0.76
10	A'	1441	1379	6.10	0.88	0.74	0.85
11	A'	1415	1353	70.12	0.16	0.72	0.84
12	A'	1399	1338	20.37	0.77	0.32	0.48
13	A'	1300	1244	417.74	1.03	0.60	0.75
14	A'	1149	1099	16.20	7.59	0.11	0.19
15	A'	1100	1052	92.63	1.62	0.68	0.81
16	A'	1023	979	6.38	1.58	0.17	0.29
17	A'	965	923	4.43	2.20	0.18	0.30
18	A'	879	840	8.41	6.27	0.19	0.33
19	A'	648	620	6.24	7.30	0.20	0.33
20	A'	437	418	0.96	0.26	0.66	0.80
21	A'	376	360	9.25	3.12	0.21	0.34
22	A'	197	189	5.60	0.35	0.53	0.70
23	A"	3145	3008	5.81	51.46	0.75	0.86
24	A"	3143	3006	31.48	15.94	0.75	0.86
25	A"	3110	2975	5.26	74.55	0.75	0.86
26	A"	1493	1428	7.22	4.84	0.75	0.86
27	A"	1484	1419	8.60	3.96	0.75	0.86
28	A"	1312	1255	1.24	3.59	0.75	0.86
29	A"	1187	1136	3.77	0.26	0.75	0.86
30	A"	1077	1030	6.19	0.06	0.75	0.86
31	A"	819	783	0.76	0.18	0.75	0.86
32	A"	619	592	5.02	0.33	0.75	0.86
33	A"	265	254	0.90	0.01	0.75	0.86
34	A"	153	147	4.63	0.04	0.75	0.86
35	A"	70	67	0.43	0.18	0.75	0.86
36	A"	27	26	0.31	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.303	0.022	0.000
C2	-0.902	-0.521	0.000
O3	0.000	0.469	0.000
O4	-0.608	-1.686	0.000
C5	1.378	0.073	0.000
C6	2.218	1.327	0.000
H7	-3.011	-0.800	0.000
H8	-2.456	0.648	0.878
H9	-2.456	0.648	-0.878
H10	1.568	-0.542	0.880
H11	1.568	-0.542	-0.880
H12	3.274	1.059	0.000
H13	2.016	1.930	-0.884
H14	2.016	1.930	0.884

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5022	2.3459	2.4067	3.6817	4.7053	1.0850	1.0892	1.0892	4.0095	4.0095	5.6730	4.8038	4.8038
C2	1.5022		1.3401	1.2019	2.3571	3.6266	2.1268	2.1337	2.1337	2.6225	2.6225	4.4660	3.9128	3.9128
O3	2.3459	1.3401		2.2400	1.4343	2.3779	3.2675	2.6148	2.6148	2.0630	2.0630	3.3272	2.6421	2.6421
O4	2.4067	1.2019	2.2400		2.6538	4.1312	2.5613	3.1042	3.1042	2.6113	2.6113	4.7555	4.5552	4.5552
C5	3.6817	2.3571	1.4343	2.6538		1.5089	4.4754	3.9759	3.9759	1.0902	1.0902	2.1373	2.1535	2.1535
C6	4.7053	3.6266	2.3779	4.1312	1.5089		5.6448	4.8044	4.8044	2.1655	2.1655	1.0897	1.0893	1.0893
H7	1.0850	2.1268	3.2675	2.5613	4.4754	5.6448		1.7817	1.7817	4.6698	4.6698	6.5546	5.7885	5.7885
H8	1.0892	2.1337	2.6148	3.1042	3.9759	4.8044	1.7817		1.7568	4.1965	4.5500	5.8123	4.9754	4.6528
H9	1.0892	2.1337	2.6148	3.1042	3.9759	4.8044	1.7817	1.7568		4.5500	4.1965	5.8123	4.6528	4.9754
H10	4.0095	2.6225	2.0630	2.6113	1.0902	2.1655	4.6698	4.1965	4.5500		1.7598	2.5003	3.0700	2.5127
H11	4.0095	2.6225	2.0630	2.6113	1.0902	2.1655	4.6698	4.5500	4.1965	1.7598		2.5003	2.5127	3.0700
H12	5.6730	4.4660	3.3272	4.7555	2.1373	1.0897	6.5546	5.8123	5.8123	2.5003	2.5003		1.7672	1.7672
H13	4.8038	3.9128	2.6421	4.5552	2.1535	1.0893	5.7885	4.9754	4.6528	3.0700	2.5127	1.7672		1.7682
H14	4.8038	3.9128	2.6421	4.5552	2.1535	1.0893	5.7885	4.6528	4.9754	2.5127	3.0700	1.7672	1.7682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.120	C1	C2	O4	125.389
C2	C1	H7	109.528	C2	C1	H8	109.824
C2	C1	H9	109.824	C2	O3	C5	116.290
O3	C2	O4	123.492	O3	C5	C6	107.765
O3	C5	H10	108.842	O3	C5	H11	108.842
C5	C6	H12	109.613	C5	C6	H13	110.933
C5	C6	H14	110.933	C6	C5	H10	111.847
C6	C5	H11	111.847	H7	C1	H8	110.068
H7	C1	H9	110.068	H8	C1	H9	107.504
H10	C5	H11	107.629	H12	C6	H13	108.387
H12	C6	H14	108.387	H13	C6	H14	108.512

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

using model chemistry: wB97X-D/aug-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	-0.573
2	C	0.466
3	O	-0.194
4	O	-0.728
5	C	-0.180
6	C	-0.896
7	H	0.289
8	H	0.239
9	H	0.239
10	H	0.292
11	H	0.292
12	H	0.282
13	H	0.237
14	H	0.237

	x	y	z
x	10.075	0.566	0.000
y	0.566	8.821	0.000
z	0.000	0.000	6.940

<r²>	200.180
(<r²>)^1/2	14.148

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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