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	hartrees
Energy at 0K	-307.181337
Energy at 298.15K
HF Energy	-306.970951
Nuclear repulsion energy	239.784948

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'	3205	3205	7.70	64.53	0.70	0.82
2	A'	3156	3156	25.40	68.94	0.74	0.85
3	A'	3099	3099	12.19	91.93	0.10	0.18
4	A'	3090	3090	2.33	120.23	0.01	0.01
5	A'	3077	3077	17.25	105.67	0.02	0.05
6	A'	1703	1703	157.84	2.36	0.44	0.61
7	A'	1576	1576	6.50	1.26	0.74	0.85
8	A'	1562	1562	4.67	27.90	0.75	0.86
9	A'	1535	1535	22.86	18.09	0.74	0.85
10	A'	1482	1482	7.98	5.79	0.69	0.82
11	A'	1466	1466	29.16	4.22	0.70	0.82
12	A'	1435	1435	1.68	4.33	0.71	0.83
13	A'	1278	1278	381.69	0.42	0.49	0.66
14	A'	1164	1164	4.92	7.57	0.21	0.34
15	A'	1073	1073	141.04	3.77	0.50	0.66
16	A'	1045	1045	2.80	2.49	0.46	0.63
17	A'	941	941	29.64	1.56	0.34	0.50
18	A'	826	826	10.58	15.83	0.27	0.42
19	A'	633	633	7.14	10.32	0.34	0.51
20	A'	424	424	0.72	0.76	0.64	0.78
21	A'	360	360	9.98	3.95	0.36	0.53
22	A'	185	185	6.08	0.37	0.67	0.80
23	A"	3175	3175	41.07	13.79	0.75	0.86
24	A"	3165	3165	5.58	58.13	0.75	0.86
25	A"	3147	3147	4.54	89.32	0.75	0.86
26	A"	1550	1550	6.92	23.04	0.75	0.86
27	A"	1539	1539	11.07	20.02	0.75	0.86
28	A"	1317	1317	0.01	13.23	0.75	0.86
29	A"	1205	1205	5.66	4.36	0.75	0.86
30	A"	1108	1108	7.88	1.03	0.75	0.86
31	A"	847	847	0.95	0.10	0.75	0.86
32	A"	588	588	6.86	1.69	0.75	0.86
33	A"	259	259	1.88	0.01	0.75	0.86
34	A"	152	152	7.22	0.00	0.75	0.86
35	A"	67	67	0.52	0.24	0.75	0.86
36	A"	46	46	0.63	0.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.336	0.010	0.000
C2	-0.933	-0.537	0.000
O3	0.000	0.484	0.000
O4	-0.615	-1.738	0.000
C5	1.431	0.083	0.000
C6	2.237	1.370	0.000
H7	-3.045	-0.818	0.000
H8	-2.495	0.636	0.883
H9	-2.495	0.636	-0.883
H10	1.616	-0.531	0.885
H11	1.616	-0.531	-0.885
H12	3.308	1.140	0.000
H13	2.010	1.968	-0.887
H14	2.010	1.968	0.887

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5048	2.3833	2.4519	3.7676	4.7708	1.0898	1.0937	1.0937	4.0852	4.0852	5.7555	4.8485	4.8485
C2	1.5048		1.3835	1.2423	2.4447	3.6999	2.1297	2.1426	2.1426	2.6986	2.6986	4.5608	3.9656	3.9656
O3	2.3833	1.3835		2.3057	1.4866	2.4061	3.3114	2.6505	2.6505	2.1039	2.1039	3.3722	2.6512	2.6512
O4	2.4519	1.2423	2.3057		2.7394	4.2184	2.5974	3.1532	3.1532	2.6864	2.6864	4.8654	4.6273	4.6273
C5	3.7676	2.4447	1.4866	2.7394		1.5185	4.5657	4.0618	4.0618	1.0933	1.0933	2.1537	2.1621	2.1621
C6	4.7708	3.6999	2.4061	4.2184	1.5185		5.7169	4.8692	4.8692	2.1876	2.1876	1.0952	1.0933	1.0933
H7	1.0898	2.1297	3.3114	2.5974	4.5657	5.7169		1.7872	1.7872	4.7522	4.7522	6.6473	5.8394	5.8394
H8	1.0937	2.1426	2.6505	3.1532	4.0618	4.8692	1.7872		1.7654	4.2728	4.6242	5.8910	5.0201	4.6979
H9	1.0937	2.1426	2.6505	3.1532	4.0618	4.8692	1.7872	1.7654		4.6242	4.2728	5.8910	4.6979	5.0201
H10	4.0852	2.6986	2.1039	2.6864	1.0933	2.1876	4.7522	4.2728	4.6242		1.7707	2.5378	3.0891	2.5302
H11	4.0852	2.6986	2.1039	2.6864	1.0933	2.1876	4.7522	4.6242	4.2728	1.7707		2.5378	2.5302	3.0891
H12	5.7555	4.5608	3.3722	4.8654	2.1537	1.0952	6.6473	5.8910	5.8910	2.5378	2.5378		1.7765	1.7765
H13	4.8485	3.9656	2.6512	4.6273	2.1621	1.0933	5.8394	5.0201	4.6979	3.0891	2.5302	1.7765		1.7737
H14	4.8485	3.9656	2.6512	4.6273	2.1621	1.0933	5.8394	4.6979	5.0201	2.5302	3.0891	1.7765	1.7737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.138	C1	C2	O4	126.128
C2	C1	H7	109.294	C2	C1	H8	110.084
C2	C1	H9	110.084	C2	O3	C5	116.766
O3	C2	O4	122.734	O3	C5	C6	106.384
O3	C5	H10	108.307	O3	C5	H11	108.307
C5	C6	H12	109.915	C5	C6	H13	110.695
C5	C6	H14	110.695	C6	C5	H10	112.756
C6	C5	H11	112.756	H7	C1	H8	109.871
H7	C1	H9	109.871	H8	C1	H9	107.620
H10	C5	H11	108.154	H12	C6	H13	108.527
H12	C6	H14	108.527	H13	C6	H14	108.417

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

using model chemistry: B2PLYP/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	-0.460
2	C	0.535
3	O	-0.532
4	O	-0.437
5	C	-0.015
6	C	-0.419
7	H	0.177
8	H	0.180
9	H	0.180
10	H	0.166
11	H	0.166
12	H	0.143
13	H	0.158
14	H	0.158

	x	y	z	Total
	0.390	1.919	0.000	1.958
CHELPG
AIM
ESP

	x	y	z
x	8.403	0.533	0.000
y	0.533	7.383	0.002
z	0.000	0.002	5.385

<r²>	206.910
(<r²>)^1/2	14.384

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

using model chemistry: B2PLYP/6-31G

States and conformations

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