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	hartrees
Energy at 0K	-305.598986
Energy at 298.15K
HF Energy	-305.388649
Nuclear repulsion energy	240.412636

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'	3206	3206	6.40	62.64	0.68	0.81
2	A'	3162	3162	20.00	63.38	0.73	0.84
3	A'	3105	3105	12.37	58.05	0.15	0.27
4	A'	3104	3104	0.28	121.59	0.01	0.02
5	A'	3093	3093	12.12	90.62	0.03	0.05
6	A'	1740	1740	124.22	1.65	0.53	0.70
7	A'	1599	1599	6.44	0.75	0.74	0.85
8	A'	1586	1586	5.01	31.09	0.75	0.86
9	A'	1552	1552	20.79	19.99	0.75	0.85
10	A'	1484	1484	8.77	5.31	0.66	0.80
11	A'	1460	1460	28.08	5.18	0.68	0.81
12	A'	1429	1429	2.94	4.24	0.75	0.85
13	A'	1248	1248	373.47	0.46	0.32	0.48
14	A'	1158	1158	9.74	6.62	0.17	0.29
15	A'	1065	1065	147.74	2.28	0.50	0.67
16	A'	1026	1026	1.07	3.45	0.54	0.70
17	A'	926	926	4.13	1.48	0.63	0.77
18	A'	830	830	10.74	16.18	0.26	0.42
19	A'	625	625	5.80	10.71	0.33	0.49
20	A'	408	408	0.33	0.36	0.60	0.75
21	A'	356	356	11.88	3.03	0.36	0.53
22	A'	185	185	4.90	0.29	0.66	0.79
23	A"	3176	3176	31.32	15.53	0.75	0.86
24	A"	3166	3166	3.74	53.32	0.75	0.86
25	A"	3144	3144	7.43	80.70	0.75	0.86
26	A"	1575	1575	6.47	24.07	0.75	0.86
27	A"	1565	1565	9.89	21.85	0.75	0.86
28	A"	1327	1327	0.07	13.01	0.75	0.86
29	A"	1205	1205	4.77	5.09	0.75	0.86
30	A"	1115	1115	8.87	0.62	0.75	0.86
31	A"	854	854	1.47	0.09	0.75	0.86
32	A"	597	597	4.75	1.51	0.75	0.86
33	A"	261	261	1.70	0.00	0.75	0.86
34	A"	153	153	5.63	0.00	0.75	0.86
35	A"	82	82	1.09	0.10	0.75	0.86
36	A"	31	31	0.25	0.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.328	0.061	0.000
C2	-0.935	-0.532	0.000
O3	0.000	0.492	0.000
O4	-0.621	-1.722	0.000
C5	1.420	0.045	0.000
C6	2.245	1.328	0.000
H7	-3.061	-0.744	0.000
H8	-2.457	0.690	0.883
H9	-2.457	0.690	-0.883
H10	1.602	-0.569	0.884
H11	1.602	-0.569	-0.884
H12	3.312	1.092	0.000
H13	2.011	1.920	-0.887
H14	2.011	1.920	0.887

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5138	2.3678	2.4681	3.7480	4.7454	1.0882	1.0921	1.0921	4.0774	4.0774	5.7336	4.8030	4.8030
C2	1.5138		1.3863	1.2309	2.4244	3.6837	2.1363	2.1420	2.1420	2.6872	2.6872	4.5466	3.9337	3.9337
O3	2.3678	1.3863		2.2990	1.4884	2.3954	3.3009	2.6184	2.6184	2.1149	2.1149	3.3657	2.6208	2.6208
O4	2.4681	1.2309	2.2990		2.6992	4.1850	2.6284	3.1571	3.1571	2.6560	2.6560	4.8356	4.5798	4.5798
C5	3.7480	2.4244	1.4884	2.6992		1.5255	4.5495	4.0280	4.0280	1.0916	1.0916	2.1624	2.1568	2.1568
C6	4.7454	3.6837	2.3954	4.1850	1.5255		5.6958	4.8262	4.8262	2.1891	2.1891	1.0930	1.0915	1.0915
H7	1.0882	2.1363	3.3009	2.6284	4.5495	5.6958		1.7892	1.7892	4.7492	4.7492	6.6318	5.7967	5.7967
H8	1.0921	2.1420	2.6184	3.1571	4.0280	4.8262	1.7892		1.7663	4.2496	4.6025	5.8498	4.9601	4.6337
H9	1.0921	2.1420	2.6184	3.1571	4.0280	4.8262	1.7892	1.7663		4.6025	4.2496	5.8498	4.6337	4.9601
H10	4.0774	2.6872	2.1149	2.6560	1.0916	2.1891	4.7492	4.2496	4.6025		1.7689	2.5420	3.0816	2.5219
H11	4.0774	2.6872	2.1149	2.6560	1.0916	2.1891	4.7492	4.6025	4.2496	1.7689		2.5420	2.5219	3.0816
H12	5.7336	4.5466	3.3657	4.8356	2.1624	1.0930	6.6318	5.8498	5.8498	2.5420	2.5420		1.7792	1.7792
H13	4.8030	3.9337	2.6208	4.5798	2.1568	1.0915	5.7967	4.9601	4.6337	3.0816	2.5219	1.7792		1.7730
H14	4.8030	3.9337	2.6208	4.5798	2.1568	1.0915	5.7967	4.6337	4.9601	2.5219	3.0816	1.7792	1.7730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.390	C1	C2	O4	127.814
C2	C1	H7	109.285	C2	C1	H8	109.507
C2	C1	H9	109.507	C2	O3	C5	114.948
O3	C2	O4	122.796	O3	C5	C6	105.263
O3	C5	H10	109.145	O3	C5	H11	109.145
C5	C6	H12	110.245	C5	C6	H13	109.893
C5	C6	H14	109.893	C6	C5	H10	112.476
C6	C5	H11	112.476	H7	C1	H8	110.296
H7	C1	H9	110.296	H8	C1	H9	107.931
H10	C5	H11	108.236	H12	C6	H13	109.075
H12	C6	H14	109.075	H13	C6	H14	108.628

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

using model chemistry: B2PLYP=FULL/3-21G*

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/3-21G*

States and conformations

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