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	hartrees
Energy at 0K	-307.587760
Energy at 298.15K
HF Energy	-307.587760
Nuclear repulsion energy	244.322663

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'	3216	3076	4.83	62.13	0.69	0.82
2	A'	3164	3027	20.60	75.39	0.71	0.83
3	A'	3093	2959	5.20	97.61	0.00	0.01
4	A'	3091	2957	13.55	150.18	0.05	0.09
5	A'	3079	2946	17.46	140.37	0.01	0.01
6	A'	1841	1761	295.15	7.51	0.26	0.42
7	A'	1523	1457	6.55	1.60	0.73	0.84
8	A'	1503	1438	3.41	12.51	0.74	0.85
9	A'	1474	1410	14.79	8.61	0.68	0.81
10	A'	1439	1377	8.03	3.42	0.71	0.83
11	A'	1410	1349	104.81	1.18	0.74	0.85
12	A'	1389	1328	12.63	1.85	0.75	0.86
13	A'	1303	1247	404.62	0.81	0.44	0.61
14	A'	1146	1096	14.67	7.25	0.14	0.24
15	A'	1102	1054	88.04	2.68	0.75	0.86
16	A'	1017	973	6.46	1.07	0.18	0.31
17	A'	970	928	5.00	2.56	0.20	0.33
18	A'	875	837	8.36	7.27	0.29	0.44
19	A'	645	617	6.74	7.61	0.27	0.43
20	A'	427	409	0.95	0.31	0.70	0.82
21	A'	371	355	9.75	2.79	0.25	0.39
22	A'	195	186	5.89	0.30	0.61	0.76
23	A"	3171	3034	32.76	29.30	0.75	0.86
24	A"	3171	3033	1.69	51.16	0.75	0.86
25	A"	3137	3001	6.77	83.46	0.75	0.86
26	A"	1491	1426	8.38	10.17	0.75	0.86
27	A"	1480	1416	10.67	7.98	0.75	0.86
28	A"	1302	1245	1.24	8.36	0.75	0.86
29	A"	1180	1129	4.24	0.55	0.75	0.86
30	A"	1064	1018	6.63	0.08	0.75	0.86
31	A"	811	776	0.79	0.31	0.75	0.86
32	A"	610	584	5.07	0.99	0.75	0.86
33	A"	266	254	1.07	0.02	0.75	0.86
34	A"	157	150	5.22	0.02	0.75	0.86
35	A"	72	69	0.30	0.37	0.75	0.86
36	A"	35	33	0.44	0.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.306	0.030	0.000
C2	-0.907	-0.511	0.000
O3	0.000	0.480	0.000
O4	-0.607	-1.682	0.000
C5	1.375	0.064	0.000
C6	2.228	1.308	0.000
H7	-3.013	-0.795	0.000
H8	-2.463	0.657	0.879
H9	-2.463	0.657	-0.879
H10	1.552	-0.557	0.881
H11	1.552	-0.557	-0.881
H12	3.284	1.031	0.000
H13	2.033	1.915	-0.885
H14	2.033	1.915	0.885

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4994	2.3489	2.4119	3.6809	4.7096	1.0867	1.0911	1.0911	3.9999	3.9999	5.6779	4.8124	4.8124
C2	1.4994		1.3430	1.2090	2.3538	3.6240	2.1247	2.1345	2.1345	2.6123	2.6123	4.4653	3.9133	3.9133
O3	2.3489	1.3430		2.2449	1.4365	2.3765	3.2712	2.6209	2.6209	2.0634	2.0634	3.3295	2.6416	2.6416
O4	2.4119	1.2090	2.2449		2.6416	4.1196	2.5644	3.1124	3.1124	2.5886	2.5886	4.7427	4.5489	4.5489
C5	3.6809	2.3538	1.4365	2.6416		1.5073	4.4713	3.9816	3.9816	1.0922	1.0922	2.1390	2.1546	2.1546
C6	4.7096	3.6240	2.3765	4.1196	1.5073		5.6464	4.8160	4.8160	2.1700	2.1700	1.0918	1.0912	1.0912
H7	1.0867	2.1247	3.2712	2.5644	4.4713	5.6464		1.7841	1.7841	4.6548	4.6548	6.5557	5.7955	5.7955
H8	1.0911	2.1345	2.6209	3.1124	3.9816	4.8160	1.7841		1.7588	4.1938	4.5482	5.8251	4.9907	4.6684
H9	1.0911	2.1345	2.6209	3.1124	3.9816	4.8160	1.7841	1.7588		4.5482	4.1938	5.8251	4.6684	4.9907
H10	3.9999	2.6123	2.0634	2.5886	1.0922	2.1700	4.6548	4.1938	4.5482		1.7616	2.5090	3.0760	2.5187
H11	3.9999	2.6123	2.0634	2.5886	1.0922	2.1700	4.6548	4.5482	4.1938	1.7616		2.5090	2.5187	3.0760
H12	5.6779	4.4653	3.3295	4.7427	2.1390	1.0918	6.5557	5.8251	5.8251	2.5090	2.5090		1.7693	1.7693
H13	4.8124	3.9133	2.6416	4.5489	2.1546	1.0912	5.7955	4.9907	4.6684	3.0760	2.5187	1.7693		1.7702
H14	4.8124	3.9133	2.6416	4.5489	2.1546	1.0912	5.7955	4.6684	4.9907	2.5187	3.0760	1.7693	1.7702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.335	C1	C2	O4	125.544
C2	C1	H7	109.447	C2	C1	H8	109.967
C2	C1	H9	109.967	C2	O3	C5	115.699
O3	C2	O4	123.121	O3	C5	C6	107.640
O3	C5	H10	108.605	O3	C5	H11	108.605
C5	C6	H12	109.733	C5	C6	H13	111.010
C5	C6	H14	111.010	C6	C5	H10	112.197
C6	C5	H11	112.197	H7	C1	H8	110.014
H7	C1	H9	110.014	H8	C1	H9	107.410
H10	C5	H11	107.497	H12	C6	H13	108.294
H12	C6	H14	108.294	H13	C6	H14	108.414

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

using model chemistry: B1B95/6-31+G**

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	-0.554
2	C	0.476
3	O	-0.301
4	O	-0.459
5	C	0.021
6	C	-0.604
7	H	0.192
8	H	0.189
9	H	0.189
10	H	0.170
11	H	0.170
12	H	0.165
13	H	0.173
14	H	0.173

	x	y	z	Total
	0.310	2.088	0.000	2.110
CHELPG
AIM
ESP

	x	y	z
x	9.271	0.489	0.000
y	0.489	8.359	0.000
z	0.000	0.000	6.353

<r²>	200.199
(<r²>)^1/2	14.149

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

using model chemistry: B1B95/6-31+G**

States and conformations

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