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	hartrees
Energy at 0K	-306.105319
Energy at 298.15K
HF Energy	-306.105319
Nuclear repulsion energy	244.970655

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'	3139	3088	1.21	64.07	0.70	0.82
2	A'	3094	3043	9.62	80.03	0.70	0.82
3	A'	3010	2961	0.29	119.85	0.01	0.01
4	A'	3001	2952	10.57	100.63	0.01	0.01
5	A'	2986	2937	13.00	116.97	0.04	0.08
6	A'	1828	1798	197.68	3.56	0.19	0.32
7	A'	1463	1440	10.70	1.59	0.69	0.82
8	A'	1441	1417	1.19	23.85	0.74	0.85
9	A'	1411	1388	18.58	16.41	0.67	0.80
10	A'	1385	1362	30.45	8.85	0.60	0.75
11	A'	1352	1330	170.87	6.21	0.72	0.84
12	A'	1318	1296	19.17	4.39	0.62	0.77
13	A'	1271	1250	245.89	0.62	0.35	0.52
14	A'	1120	1102	10.71	5.58	0.20	0.33
15	A'	1098	1080	66.23	1.82	0.70	0.82
16	A'	976	960	7.16	0.10	0.61	0.75
17	A'	963	947	2.39	3.47	0.12	0.22
18	A'	854	840	3.70	7.25	0.40	0.58
19	A'	640	630	6.13	6.95	0.35	0.51
20	A'	418	411	0.96	0.33	0.70	0.82
21	A'	368	362	11.56	2.36	0.32	0.48
22	A'	194	191	5.15	0.31	0.69	0.82
23	A"	3092	3041	14.08	42.95	0.75	0.86
24	A"	3090	3040	0.54	59.51	0.75	0.86
25	A"	3026	2977	11.30	68.36	0.75	0.86
26	A"	1429	1405	8.56	20.32	0.75	0.86
27	A"	1414	1391	12.12	16.73	0.75	0.86
28	A"	1242	1221	0.71	11.78	0.75	0.86
29	A"	1138	1119	4.77	1.27	0.75	0.86
30	A"	1015	999	9.05	0.37	0.75	0.86
31	A"	774	762	2.80	0.30	0.75	0.86
32	A"	587	578	2.30	1.38	0.75	0.86
33	A"	268	264	0.95	0.01	0.75	0.86
34	A"	161	158	3.68	0.02	0.75	0.86
35	A"	47	46	0.26	0.37	0.75	0.86
36	A"	25i	25i	1.02	0.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.295	0.054	0.000
C2	-0.908	-0.492	0.000
O3	0.000	0.499	0.000
O4	-0.602	-1.665	0.000
C5	1.353	0.048	0.000
C6	2.235	1.257	0.000
H7	-3.013	-0.776	0.000
H8	-2.455	0.690	0.885
H9	-2.455	0.690	-0.885
H10	1.514	-0.597	0.884
H11	1.514	-0.597	-0.884
H12	3.295	0.958	0.000
H13	2.053	1.878	-0.892
H14	2.053	1.878	0.892

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4904	2.3380	2.4131	3.6483	4.6870	1.0972	1.1018	1.1018	3.9638	3.9638	5.6624	4.7990	4.7990
C2	1.4904		1.3441	1.2132	2.3246	3.5965	2.1244	2.1381	2.1381	2.5802	2.5802	4.4454	3.8959	3.8959
O3	2.3380	1.3441		2.2470	1.4266	2.3597	3.2721	2.6162	2.6162	2.0674	2.0674	3.3263	2.6289	2.6289
O4	2.4131	1.2132	2.2470		2.5993	4.0728	2.5705	3.1249	3.1249	2.5296	2.5296	4.6969	4.5166	4.5166
C5	3.6483	2.3246	1.4266	2.5993		1.4967	4.4435	3.9616	3.9616	1.1058	1.1058	2.1440	2.1530	2.1530
C6	4.6870	3.5965	2.3597	4.0728	1.4967		5.6280	4.8056	4.8056	2.1769	2.1769	1.1016	1.1017	1.1017
H7	1.0972	2.1244	3.2721	2.5705	4.4435	5.6280		1.8013	1.8013	4.6160	4.6160	6.5417	5.7885	5.7885
H8	1.1018	2.1381	2.6162	3.1249	3.9616	4.8056	1.8013		1.7704	4.1716	4.5313	5.8230	4.9887	4.6614
H9	1.1018	2.1381	2.6162	3.1249	3.9616	4.8056	1.8013	1.7704		4.5313	4.1716	5.8230	4.6614	4.9887
H10	3.9638	2.5802	2.0674	2.5296	1.1058	2.1769	4.6160	4.1716	4.5313		1.7682	2.5237	3.0935	2.5329
H11	3.9638	2.5802	2.0674	2.5296	1.1058	2.1769	4.6160	4.5313	4.1716	1.7682		2.5237	2.5329	3.0935
H12	5.6624	4.4454	3.3263	4.6969	2.1440	1.1016	6.5417	5.8230	5.8230	2.5237	2.5237		1.7845	1.7845
H13	4.7990	3.8959	2.6289	4.5166	2.1530	1.1017	5.7885	4.9887	4.6614	3.0935	2.5329	1.7845		1.7838
H14	4.7990	3.8959	2.6289	4.5166	2.1530	1.1017	5.7885	4.6614	4.9887	2.5329	3.0935	1.7845	1.7838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.042	C1	C2	O4	126.081
C2	C1	H7	109.430	C2	C1	H8	110.238
C2	C1	H9	110.238	C2	O3	C5	114.040
O3	C2	O4	122.876	O3	C5	C6	107.623
O3	C5	H10	108.795	O3	C5	H11	108.795
C5	C6	H12	110.289	C5	C6	H13	110.994
C5	C6	H14	110.994	C6	C5	H10	112.675
C6	C5	H11	112.675	H7	C1	H8	109.999
H7	C1	H9	109.999	H8	C1	H9	106.907
H10	C5	H11	106.177	H12	C6	H13	108.179
H12	C6	H14	108.179	H13	C6	H14	108.102

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

using model chemistry: SVWN/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	-0.505
2	C	0.491
3	O	-0.370
4	O	-0.413
5	C	-0.056
6	C	-0.455
7	H	0.177
8	H	0.179
9	H	0.179
10	H	0.154
11	H	0.154
12	H	0.149
13	H	0.157
14	H	0.157

	x	y	z	Total
	0.200	1.922	0.000	1.932
CHELPG
AIM
ESP

	x	y	z
x	9.029	0.492	0.000
y	0.492	7.525	0.000
z	0.000	0.000	5.832

<r²>	197.780
(<r²>)^1/2	14.063

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

using model chemistry: SVWN/6-31G**

States and conformations

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