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	hartrees
Energy at 0K	-307.611875
Energy at 298.15K
HF Energy	-307.200210
Nuclear repulsion energy	244.023704

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'	3186	3186	5.73	54.73	0.68	0.81
2	A'	3136	3136	20.96	64.41	0.70	0.82
3	A'	3077	3077	16.83	15.51	0.25	0.40
4	A'	3076	3076	0.17	247.61	0.01	0.02
5	A'	3062	3062	15.55	154.92	0.01	0.01
6	A'	1787	1787	260.32	8.77	0.26	0.41
7	A'	1536	1536	6.73	1.05	0.72	0.83
8	A'	1515	1515	3.07	6.88	0.75	0.85
9	A'	1488	1488	15.60	5.78	0.62	0.76
10	A'	1439	1439	4.52	0.92	0.74	0.85
11	A'	1418	1418	40.33	0.10	0.72	0.84
12	A'	1403	1403	13.94	0.81	0.51	0.68
13	A'	1276	1276	411.65	1.25	0.65	0.79
14	A'	1146	1146	9.41	8.11	0.10	0.19
15	A'	1082	1082	118.51	2.04	0.74	0.85
16	A'	1021	1021	6.80	1.74	0.17	0.30
17	A'	955	955	7.67	2.07	0.14	0.25
18	A'	865	865	10.48	8.07	0.19	0.32
19	A'	642	642	5.79	7.97	0.21	0.34
20	A'	432	432	0.87	0.30	0.69	0.81
21	A'	371	371	8.55	3.32	0.22	0.36
22	A'	195	195	5.61	0.38	0.55	0.71
23	A"	3146	3146	33.46	14.27	0.75	0.86
24	A"	3143	3143	3.96	49.46	0.75	0.86
25	A"	3117	3117	3.20	78.27	0.75	0.86
26	A"	1503	1503	6.82	5.07	0.75	0.86
27	A"	1495	1495	8.14	4.19	0.75	0.86
28	A"	1309	1309	1.11	3.69	0.75	0.86
29	A"	1190	1190	3.44	0.39	0.75	0.86
30	A"	1074	1074	5.22	0.05	0.75	0.86
31	A"	819	819	0.59	0.21	0.75	0.86
32	A"	613	613	5.10	0.36	0.75	0.86
33	A"	268	268	0.97	0.01	0.75	0.86
34	A"	154	154	4.83	0.02	0.75	0.86
35	A"	71	71	0.30	0.22	0.75	0.86
36	A"	49	49	0.35	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.307	0.027	0.000
C2	-0.907	-0.520	0.000
O3	0.000	0.476	0.000
O4	-0.611	-1.689	0.000
C5	1.383	0.069	0.000
C6	2.225	1.322	0.000
H7	-3.016	-0.793	0.000
H8	-2.460	0.652	0.877
H9	-2.460	0.652	-0.877
H10	1.565	-0.547	0.879
H11	1.565	-0.547	-0.879
H12	3.280	1.055	0.000
H13	2.024	1.925	-0.883
H14	2.024	1.925	0.883

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5025	2.3501	2.4124	3.6904	4.7128	1.0836	1.0879	1.0879	4.0115	4.0115	5.6808	4.8100	4.8100
C2	1.5025		1.3470	1.2063	2.3648	3.6330	2.1263	2.1339	2.1339	2.6239	2.6239	4.4736	3.9173	3.9173
O3	2.3501	1.3470		2.2497	1.4422	2.3800	3.2718	2.6177	2.6177	2.0660	2.0660	3.3309	2.6408	2.6408
O4	2.4124	1.2063	2.2497		2.6584	4.1359	2.5665	3.1094	3.1094	2.6100	2.6100	4.7613	4.5587	4.5587
C5	3.6904	2.3648	1.4422	2.6584		1.5093	4.4827	3.9852	3.9852	1.0884	1.0884	2.1379	2.1529	2.1529
C6	4.7128	3.6330	2.3800	4.1359	1.5093		5.6509	4.8130	4.8130	2.1679	2.1679	1.0887	1.0878	1.0878
H7	1.0836	2.1263	3.2718	2.5665	4.4827	5.6509		1.7789	1.7789	4.6708	4.6708	6.5615	5.7933	5.7933
H8	1.0879	2.1339	2.6177	3.1094	3.9852	4.8130	1.7789		1.7541	4.1998	4.5522	5.8209	4.9822	4.6611
H9	1.0879	2.1339	2.6177	3.1094	3.9852	4.8130	1.7789	1.7541		4.5522	4.1998	5.8209	4.6611	4.9822
H10	4.0115	2.6239	2.0660	2.6100	1.0884	2.1679	4.6708	4.1998	4.5522		1.7582	2.5061	3.0699	2.5140
H11	4.0115	2.6239	2.0660	2.6100	1.0884	2.1679	4.6708	4.5522	4.1998	1.7582		2.5061	2.5140	3.0699
H12	5.6808	4.4736	3.3309	4.7613	2.1379	1.0887	6.5615	5.8209	5.8209	2.5061	2.5061		1.7649	1.7649
H13	4.8100	3.9173	2.6408	4.5587	2.1529	1.0878	5.7933	4.9822	4.6611	3.0699	2.5140	1.7649		1.7654
H14	4.8100	3.9173	2.6408	4.5587	2.1529	1.0878	5.7933	4.6611	4.9822	2.5140	3.0699	1.7649	1.7654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.007	C1	C2	O4	125.536
C2	C1	H7	109.545	C2	C1	H8	109.893
C2	C1	H9	109.893	C2	O3	C5	115.920
O3	C2	O4	123.457	O3	C5	C6	107.466
O3	C5	H10	108.652	O3	C5	H11	108.652
C5	C6	H12	109.693	C5	C6	H13	110.943
C5	C6	H14	110.943	C6	C5	H10	112.119
C6	C5	H11	112.119	H7	C1	H8	110.016
H7	C1	H9	110.016	H8	C1	H9	107.453
H10	C5	H11	107.739	H12	C6	H13	108.356
H12	C6	H14	108.356	H13	C6	H14	108.471

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

using model chemistry: B2PLYP=FULLultrafine/6-311+G(3df,2p)

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=FULLultrafine/6-311+G(3df,2p)

States and conformations

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