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	hartrees
Energy at 0K	-307.854102
Energy at 298.15K
HF Energy	-307.854102
Nuclear repulsion energy	243.592647

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'	3154	3055	6.77	60.40	0.65	0.79
2	A'	3102	3005	23.97	71.23	0.68	0.81
3	A'	3050	2954	7.89	78.92	0.00	0.01
4	A'	3048	2953	10.18	183.26	0.03	0.07
5	A'	3036	2942	16.37	173.07	0.00	0.01
6	A'	1792	1736	265.25	4.92	0.31	0.47
7	A'	1522	1474	6.27	1.32	0.74	0.85
8	A'	1499	1453	2.94	8.90	0.75	0.86
9	A'	1473	1427	14.69	6.67	0.65	0.79
10	A'	1428	1383	5.24	1.20	0.75	0.86
11	A'	1408	1364	28.75	0.14	0.75	0.86
12	A'	1394	1351	21.16	1.35	0.54	0.70
13	A'	1262	1222	413.18	0.96	0.49	0.65
14	A'	1137	1102	11.30	6.81	0.11	0.20
15	A'	1066	1033	129.73	1.98	0.75	0.86
16	A'	1013	981	4.63	1.82	0.19	0.32
17	A'	946	916	7.71	1.87	0.14	0.24
18	A'	859	832	9.43	7.22	0.24	0.38
19	A'	638	619	5.24	7.87	0.24	0.39
20	A'	431	418	0.93	0.32	0.63	0.77
21	A'	368	357	8.54	3.29	0.25	0.40
22	A'	193	187	5.48	0.39	0.57	0.73
23	A"	3111	3014	38.23	14.64	0.75	0.86
24	A"	3107	3010	4.68	53.60	0.75	0.86
25	A"	3081	2985	3.22	88.33	0.75	0.86
26	A"	1488	1441	6.41	6.45	0.75	0.86
27	A"	1479	1433	7.72	5.49	0.75	0.86
28	A"	1299	1259	1.08	4.29	0.75	0.86
29	A"	1181	1144	3.60	0.47	0.75	0.86
30	A"	1069	1036	5.78	0.05	0.75	0.86
31	A"	814	789	0.68	0.15	0.75	0.86
32	A"	612	593	5.02	0.56	0.75	0.86
33	A"	261	253	0.98	0.02	0.75	0.86
34	A"	152	148	4.50	0.03	0.75	0.86
35	A"	65	63	0.31	0.20	0.75	0.86
36	A"	46	45	0.45	0.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.311	0.021	0.000
C2	-0.908	-0.526	0.000
O3	0.000	0.470	0.000
O4	-0.615	-1.693	0.000
C5	1.390	0.075	0.000
C6	2.227	1.333	0.000
H7	-3.021	-0.800	0.000
H8	-2.467	0.647	0.878
H9	-2.467	0.647	-0.878
H10	1.578	-0.541	0.879
H11	1.578	-0.541	-0.879
H12	3.285	1.071	0.000
H13	2.026	1.938	-0.883
H14	2.026	1.938	0.883

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5057	2.3546	2.4116	3.7014	4.7246	1.0847	1.0893	1.0893	4.0264	4.0264	5.6940	4.8231	4.8231
C2	1.5057		1.3482	1.2037	2.3753	3.6455	2.1298	2.1392	2.1392	2.6370	2.6370	4.4871	3.9316	3.9316
O3	2.3546	1.3482		2.2494	1.4450	2.3887	3.2767	2.6246	2.6246	2.0698	2.0698	3.3396	2.6526	2.6526
O4	2.4116	1.2037	2.2494		2.6731	4.1522	2.5659	3.1110	3.1110	2.6287	2.6287	4.7803	4.5757	4.5757
C5	3.7014	2.3753	1.4450	2.6731		1.5118	4.4961	3.9967	3.9967	1.0895	1.0895	2.1411	2.1575	2.1575
C6	4.7246	3.6455	2.3887	4.1522	1.5118		5.6649	4.8250	4.8250	2.1695	2.1695	1.0899	1.0892	1.0892
H7	1.0847	2.1298	3.2767	2.5659	4.4961	5.6649		1.7805	1.7805	4.6886	4.6886	6.5772	5.8083	5.8083
H8	1.0893	2.1392	2.6246	3.1110	3.9967	4.8250	1.7805		1.7551	4.2157	4.5671	5.8343	4.9951	4.6744
H9	1.0893	2.1392	2.6246	3.1110	3.9967	4.8250	1.7805	1.7551		4.5671	4.2157	5.8343	4.6744	4.9951
H10	4.0264	2.6370	2.0698	2.6287	1.0895	2.1695	4.6886	4.2157	4.5671		1.7585	2.5069	3.0740	2.5184
H11	4.0264	2.6370	2.0698	2.6287	1.0895	2.1695	4.6886	4.5671	4.2157	1.7585		2.5069	2.5184	3.0740
H12	5.6940	4.4871	3.3396	4.7803	2.1411	1.0899	6.5772	5.8343	5.8343	2.5069	2.5069		1.7661	1.7661
H13	4.8231	3.9316	2.6526	4.5757	2.1575	1.0892	5.8083	4.9951	4.6744	3.0740	2.5184	1.7661		1.7668
H14	4.8231	3.9316	2.6526	4.5757	2.1575	1.0892	5.8083	4.6744	4.9951	2.5184	3.0740	1.7661	1.7668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.065	C1	C2	O4	125.394
C2	C1	H7	109.534	C2	C1	H8	110.008
C2	C1	H9	110.008	C2	O3	C5	116.470
O3	C2	O4	123.541	O3	C5	C6	107.758
O3	C5	H10	108.693	O3	C5	H11	108.693
C5	C6	H12	109.695	C5	C6	H13	111.051
C5	C6	H14	111.051	C6	C5	H10	112.001
C6	C5	H11	112.001	H7	C1	H8	109.966
H7	C1	H9	109.966	H8	C1	H9	107.333
H10	C5	H11	107.610	H12	C6	H13	108.279
H12	C6	H14	108.279	H13	C6	H14	108.396

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

using model chemistry: B3LYP/cc-pVQZ

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	-0.303
2	C	0.457
3	O	-0.346
4	O	-0.405
5	C	0.093
6	C	-0.260
7	H	0.129
8	H	0.100
9	H	0.100
10	H	0.079
11	H	0.079
12	H	0.088
13	H	0.095
14	H	0.095

	x	y	z	Total
	0.317	2.039	0.000	2.064
CHELPG
AIM
ESP

	x	y	z
x	10.153	0.591	0.000
y	0.591	8.653	0.000
z	0.000	0.000	6.785

<r²>	201.984
(<r²>)^1/2	14.212

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

using model chemistry: B3LYP/cc-pVQZ

States and conformations

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