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	hartrees
Energy at 0K	-307.453442
Energy at 298.15K
HF Energy	-307.126469
Nuclear repulsion energy	242.633297

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'	3195	3073	6.30	55.92	0.68	0.81
2	A'	3145	3025	22.47	66.15	0.70	0.83
3	A'	3086	2968	16.69	103.11	0.05	0.09
4	A'	3076	2959	2.50	184.39	0.00	0.01
5	A'	3064	2947	16.98	169.81	0.01	0.01
6	A'	1768	1700	251.05	9.03	0.27	0.43
7	A'	1508	1451	5.47	1.28	0.72	0.84
8	A'	1486	1429	2.91	6.66	0.75	0.86
9	A'	1458	1403	14.36	5.91	0.61	0.76
10	A'	1422	1367	3.87	1.38	0.73	0.84
11	A'	1394	1341	56.48	0.13	0.71	0.83
12	A'	1377	1324	12.79	0.78	0.43	0.60
13	A'	1265	1216	385.63	1.32	0.64	0.78
14	A'	1138	1094	5.77	8.86	0.10	0.18
15	A'	1075	1034	117.66	2.45	0.71	0.83
16	A'	1011	972	9.96	1.54	0.15	0.26
17	A'	950	913	11.67	2.41	0.12	0.21
18	A'	855	823	10.36	8.36	0.19	0.32
19	A'	636	612	6.24	8.48	0.20	0.33
20	A'	427	411	0.91	0.35	0.66	0.79
21	A'	367	353	8.64	3.58	0.21	0.35
22	A'	194	187	5.64	0.39	0.54	0.71
23	A"	3157	3036	37.90	10.25	0.75	0.86
24	A"	3151	3031	4.89	51.86	0.75	0.86
25	A"	3132	3012	1.92	83.74	0.75	0.86
26	A"	1475	1419	6.25	5.13	0.75	0.86
27	A"	1467	1411	7.56	4.40	0.75	0.86
28	A"	1290	1241	1.07	3.65	0.75	0.86
29	A"	1176	1131	3.22	0.42	0.75	0.86
30	A"	1057	1016	4.62	0.08	0.75	0.86
31	A"	811	780	0.52	0.21	0.75	0.86
32	A"	604	581	4.88	0.38	0.75	0.86
33	A"	264	254	0.97	0.02	0.75	0.86
34	A"	154	148	4.79	0.03	0.75	0.86
35	A"	70	67	0.38	0.21	0.75	0.86
36	A"	46	44	0.33	0.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.319	0.031	0.000
C2	-0.914	-0.516	0.000
O3	0.000	0.486	0.000
O4	-0.615	-1.695	0.000
C5	1.389	0.064	0.000
C6	2.240	1.317	0.000
H7	-3.030	-0.799	0.000
H8	-2.472	0.661	0.885
H9	-2.472	0.661	-0.885
H10	1.565	-0.557	0.887
H11	1.565	-0.557	-0.887
H12	3.302	1.038	0.000
H13	2.042	1.926	-0.891
H14	2.042	1.926	0.891

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5071	2.3627	2.4256	3.7076	4.7366	1.0929	1.0973	1.0973	4.0265	4.0265	5.7102	4.8369	4.8369
C2	1.5071		1.3566	1.2165	2.3754	3.6488	2.1343	2.1439	2.1439	2.6335	2.6335	4.4940	3.9367	3.9367
O3	2.3627	1.3566		2.2661	1.4515	2.3895	3.2909	2.6318	2.6318	2.0791	2.0791	3.3481	2.6527	2.6527
O4	2.4256	1.2165	2.2661		2.6666	4.1506	2.5763	3.1282	3.1282	2.6143	2.6143	4.7765	4.5788	4.5788
C5	3.7076	2.3754	1.4515	2.6666		1.5150	4.5023	4.0060	4.0060	1.0972	1.0972	2.1469	2.1649	2.1649
C6	4.7366	3.6488	2.3895	4.1506	1.5150		5.6790	4.8395	4.8395	2.1808	2.1808	1.0982	1.0972	1.0972
H7	1.0929	2.1343	3.2909	2.5763	4.5023	5.6790		1.7957	1.7957	4.6859	4.6859	6.5932	5.8257	5.8257
H8	1.0973	2.1439	2.6318	3.1282	4.0060	4.8395	1.7957		1.7709	4.2165	4.5741	5.8541	5.0132	4.6878
H9	1.0973	2.1439	2.6318	3.1282	4.0060	4.8395	1.7957	1.7709		4.5741	4.2165	5.8541	4.6878	5.0132
H10	4.0265	2.6335	2.0791	2.6143	1.0972	2.1808	4.6859	4.2165	4.5741		1.7748	2.5199	3.0910	2.5280
H11	4.0265	2.6335	2.0791	2.6143	1.0972	2.1808	4.6859	4.5741	4.2165	1.7748		2.5199	2.5280	3.0910
H12	5.7102	4.4940	3.3481	4.7765	2.1469	1.0982	6.5932	5.8541	5.8541	2.5199	2.5199		1.7809	1.7809
H13	4.8369	3.9367	2.6527	4.5788	2.1649	1.0972	5.8257	5.0132	4.6878	3.0910	2.5280	1.7809		1.7825
H14	4.8369	3.9367	2.6527	4.5788	2.1649	1.0972	5.8257	4.6878	5.0132	2.5280	3.0910	1.7809	1.7825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.073	C1	C2	O4	125.562
C2	C1	H7	109.309	C2	C1	H8	109.812
C2	C1	H9	109.812	C2	O3	C5	115.491
O3	C2	O4	123.365	O3	C5	C6	107.296
O3	C5	H10	108.523	O3	C5	H11	108.523
C5	C6	H12	109.449	C5	C6	H13	110.926
C5	C6	H14	110.926	C6	C5	H10	112.214
C6	C5	H11	112.214	H7	C1	H8	110.145
H7	C1	H9	110.145	H8	C1	H9	107.600
H10	C5	H11	107.957	H12	C6	H13	108.418
H12	C6	H14	108.418	H13	C6	H14	108.630

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

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for C4H8O2 (Ethyl acetate)

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

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