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	hartrees
Energy at 0K	-307.530442
Energy at 298.15K
HF Energy	-307.530442
Nuclear repulsion energy	241.884813

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'	3136	3136	10.49	69.98	0.68	0.81
2	A'	3085	3085	28.58	80.67	0.71	0.83
3	A'	3015	3015	6.39	109.71	0.00	0.01
4	A'	3009	3009	20.30	94.54	0.08	0.15
5	A'	3004	3004	20.56	134.69	0.01	0.01
6	A'	1779	1779	209.99	3.11	0.31	0.47
7	A'	1502	1502	4.23	1.23	0.66	0.80
8	A'	1484	1484	2.13	23.65	0.75	0.86
9	A'	1457	1457	11.66	15.24	0.72	0.84
10	A'	1406	1406	5.43	8.10	0.68	0.81
11	A'	1378	1378	27.21	2.14	0.70	0.83
12	A'	1364	1364	16.68	5.44	0.62	0.77
13	A'	1234	1234	382.88	0.50	0.06	0.11
14	A'	1116	1116	12.40	5.78	0.17	0.30
15	A'	1041	1041	123.95	2.54	0.70	0.83
16	A'	992	992	7.99	1.21	0.22	0.36
17	A'	925	925	7.40	1.84	0.17	0.29
18	A'	839	839	7.94	9.86	0.33	0.50
19	A'	623	623	4.12	8.45	0.32	0.49
20	A'	421	421	0.80	0.50	0.64	0.78
21	A'	361	361	8.85	3.29	0.32	0.48
22	A'	190	190	4.82	0.31	0.64	0.78
23	A"	3092	3092	42.59	29.20	0.75	0.86
24	A"	3086	3086	8.38	61.06	0.75	0.86
25	A"	3052	3052	13.09	83.55	0.75	0.86
26	A"	1473	1473	4.65	19.97	0.75	0.86
27	A"	1463	1463	7.17	16.71	0.75	0.86
28	A"	1271	1271	0.39	11.42	0.75	0.86
29	A"	1158	1158	3.95	1.85	0.75	0.86
30	A"	1038	1038	6.26	0.60	0.75	0.86
31	A"	799	799	0.86	0.18	0.75	0.86
32	A"	585	585	3.99	1.33	0.75	0.86
33	A"	265	265	0.92	0.01	0.75	0.86
34	A"	151	151	3.98	0.02	0.75	0.86
35	A"	55	55	0.13	0.35	0.75	0.86
36	A"	35	35	0.85	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.322	0.039	0.000
C2	-0.915	-0.524	0.000
O3	0.000	0.487	0.000
O4	-0.622	-1.706	0.000
C5	1.392	0.065	0.000
C6	2.247	1.321	0.000
H7	-3.042	-0.784	0.000
H8	-2.476	0.671	0.884
H9	-2.476	0.671	-0.884
H10	1.573	-0.559	0.886
H11	1.573	-0.559	-0.886
H12	3.310	1.045	0.000
H13	2.048	1.931	-0.890
H14	2.048	1.931	0.890

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5157	2.3651	2.4366	3.7146	4.7462	1.0929	1.0976	1.0976	4.0393	4.0393	5.7218	4.8452	4.8452
C2	1.5157		1.3631	1.2182	2.3811	3.6610	2.1426	2.1557	2.1557	2.6411	2.6411	4.5071	3.9497	3.9497
O3	2.3651	1.3631		2.2793	1.4546	2.3973	3.2964	2.6358	2.6358	2.0863	2.0863	3.3571	2.6598	2.6598
O4	2.4366	1.2182	2.2793		2.6822	4.1708	2.5897	3.1420	3.1420	2.6300	2.6300	4.7991	4.5992	4.5992
C5	3.7146	2.3811	1.4546	2.6822		1.5193	4.5145	4.0143	4.0143	1.0986	1.0986	2.1539	2.1690	2.1690
C6	4.7462	3.6610	2.3973	4.1708	1.5193		5.6925	4.8494	4.8494	2.1850	2.1850	1.0981	1.0973	1.0973
H7	1.0929	2.1426	3.2964	2.5897	4.5145	5.6925		1.7939	1.7939	4.7043	4.7043	6.6101	5.8372	5.8372
H8	1.0976	2.1557	2.6358	3.1420	4.0143	4.8494	1.7939		1.7677	4.2322	4.5872	5.8657	5.0207	4.6969
H9	1.0976	2.1557	2.6358	3.1420	4.0143	4.8494	1.7939	1.7677		4.5872	4.2322	5.8657	4.6969	5.0207
H10	4.0393	2.6411	2.0863	2.6300	1.0986	2.1850	4.7043	4.2322	4.5872		1.7712	2.5253	3.0954	2.5355
H11	4.0393	2.6411	2.0863	2.6300	1.0986	2.1850	4.7043	4.5872	4.2322	1.7712		2.5253	2.5355	3.0954
H12	5.7218	4.5071	3.3571	4.7991	2.1539	1.0981	6.6101	5.8657	5.8657	2.5253	2.5253		1.7803	1.7803
H13	4.8452	3.9497	2.6598	4.5992	2.1690	1.0973	5.8372	5.0207	4.6969	3.0954	2.5355	1.7803		1.7800
H14	4.8452	3.9497	2.6598	4.5992	2.1690	1.0973	5.8372	4.6969	5.0207	2.5355	3.0954	1.7803	1.7800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.369	C1	C2	O4	125.714
C2	C1	H7	109.374	C2	C1	H8	110.130
C2	C1	H9	110.130	C2	O3	C5	115.320
O3	C2	O4	123.917	O3	C5	C6	107.415
O3	C5	H10	108.794	O3	C5	H11	108.794
C5	C6	H12	109.713	C5	C6	H13	110.951
C5	C6	H14	110.951	C6	C5	H10	112.161
C6	C5	H11	112.161	H7	C1	H8	109.956
H7	C1	H9	109.956	H8	C1	H9	107.274
H10	C5	H11	107.434	H12	C6	H13	108.374
H12	C6	H14	108.374	H13	C6	H14	108.398

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

using model chemistry: B97D3/6-31G**

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	-0.403
2	C	0.562
3	O	-0.444
4	O	-0.454
5	C	0.034
6	C	-0.358
7	H	0.146
8	H	0.146
9	H	0.146
10	H	0.126
11	H	0.126
12	H	0.118
13	H	0.128
14	H	0.128

	x	y	z	Total
	0.351	1.907	0.000	1.939
CHELPG
AIM
ESP

	x	y	z
x	9.079	0.553	0.000
y	0.553	7.582	0.000
z	0.000	0.000	5.785

<r²>	203.224
(<r²>)^1/2	14.256

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

using model chemistry: B97D3/6-31G**

States and conformations

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