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	hartrees
Energy at 0K	-307.631089
Energy at 298.15K
HF Energy	-307.631089
Nuclear repulsion energy	243.716742

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'	3204	3051	5.68	61.36	0.70	0.82
2	A'	3154	3004	23.07	73.96	0.71	0.83
3	A'	3085	2937	19.65	55.27	0.12	0.21
4	A'	3083	2936	0.62	189.09	0.01	0.02
5	A'	3069	2922	18.62	133.29	0.01	0.01
6	A'	1844	1756	306.25	7.51	0.27	0.42
7	A'	1529	1456	6.58	1.96	0.72	0.83
8	A'	1510	1438	3.94	12.51	0.73	0.85
9	A'	1481	1411	14.58	8.62	0.69	0.82
10	A'	1449	1380	6.65	3.08	0.65	0.79
11	A'	1422	1354	107.28	1.15	0.75	0.86
12	A'	1400	1334	9.21	1.61	0.75	0.86
13	A'	1313	1251	420.24	0.73	0.45	0.62
14	A'	1151	1096	18.40	7.32	0.14	0.24
15	A'	1105	1052	81.59	2.66	0.74	0.85
16	A'	1025	976	4.93	1.35	0.22	0.36
17	A'	969	922	4.26	2.44	0.25	0.40
18	A'	881	839	9.04	7.22	0.28	0.43
19	A'	647	616	6.76	7.61	0.27	0.42
20	A'	437	416	1.00	0.33	0.71	0.83
21	A'	376	358	9.61	2.79	0.25	0.40
22	A'	197	188	6.17	0.27	0.61	0.76
23	A"	3163	3012	8.18	61.94	0.75	0.86
24	A"	3162	3011	31.59	13.98	0.75	0.86
25	A"	3133	2983	5.51	86.98	0.75	0.86
26	A"	1498	1427	8.69	10.48	0.75	0.86
27	A"	1488	1417	11.06	8.32	0.75	0.86
28	A"	1310	1248	1.22	8.66	0.75	0.86
29	A"	1188	1131	4.38	0.50	0.75	0.86
30	A"	1075	1023	6.77	0.14	0.75	0.86
31	A"	820	780	0.60	0.29	0.75	0.86
32	A"	615	586	5.74	1.07	0.75	0.86
33	A"	267	255	1.04	0.02	0.75	0.86
34	A"	155	148	5.41	0.02	0.75	0.86
35	A"	69	66	0.39	0.38	0.75	0.86
36	A"	16	15	0.43	0.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.309	0.017	0.000
C2	-0.904	-0.524	0.000
O3	0.000	0.471	0.000
O4	-0.603	-1.696	0.000
C5	1.383	0.076	0.000
C6	2.217	1.338	0.000
H7	-3.015	-0.812	0.000
H8	-2.466	0.643	0.882
H9	-2.466	0.643	-0.882
H10	1.573	-0.540	0.884
H11	1.573	-0.540	-0.884
H12	3.279	1.076	0.000
H13	2.011	1.942	-0.887
H14	2.011	1.942	0.887

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5050	2.3529	2.4170	3.6920	4.7149	1.0890	1.0930	1.0930	4.0195	4.0195	5.6876	4.8119	4.8119
C2	1.5050		1.3439	1.2102	2.3641	3.6343	2.1309	2.1397	2.1397	2.6297	2.6297	4.4788	3.9198	3.9198
O3	2.3529	1.3439		2.2489	1.4382	2.3808	3.2768	2.6245	2.6245	2.0681	2.0681	3.3347	2.6451	2.6451
O4	2.4170	1.2102	2.2489		2.6611	4.1422	2.5691	3.1174	3.1174	2.6172	2.6172	4.7703	4.5667	4.5667
C5	3.6920	2.3641	1.4382	2.6611		1.5133	4.4868	3.9891	3.9891	1.0940	1.0940	2.1442	2.1602	2.1602
C6	4.7149	3.6343	2.3808	4.1422	1.5133		5.6570	4.8159	4.8159	2.1738	2.1738	1.0939	1.0932	1.0932
H7	1.0890	2.1309	3.2768	2.5691	4.4868	5.6570		1.7879	1.7879	4.6802	4.6802	6.5717	5.7996	5.7996
H8	1.0930	2.1397	2.6245	3.1174	3.9891	4.8159	1.7879		1.7638	4.2084	4.5638	5.8287	4.9860	4.6615
H9	1.0930	2.1397	2.6245	3.1174	3.9891	4.8159	1.7879	1.7638		4.5638	4.2084	5.8287	4.6615	4.9860
H10	4.0195	2.6297	2.0681	2.6172	1.0940	2.1738	4.6802	4.2084	4.5638		1.7678	2.5114	3.0811	2.5211
H11	4.0195	2.6297	2.0681	2.6172	1.0940	2.1738	4.6802	4.5638	4.2084	1.7678		2.5114	2.5211	3.0811
H12	5.6876	4.4788	3.3347	4.7703	2.1442	1.0939	6.5717	5.8287	5.8287	2.5114	2.5114		1.7739	1.7739
H13	4.8119	3.9198	2.6451	4.5667	2.1602	1.0932	5.7996	4.9860	4.6615	3.0811	2.5211	1.7739		1.7747
H14	4.8119	3.9198	2.6451	4.5667	2.1602	1.0932	5.7996	4.6615	4.9860	2.5211	3.0811	1.7739	1.7747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.236	C1	C2	O4	125.443
C2	C1	H7	109.414	C2	C1	H8	109.875
C2	C1	H9	109.875	C2	O3	C5	116.326
O3	C2	O4	123.321	O3	C5	C6	107.513
O3	C5	H10	108.755	O3	C5	H11	108.755
C5	C6	H12	109.608	C5	C6	H13	110.919
C5	C6	H14	110.919	C6	C5	H10	111.968
C6	C5	H11	111.968	H7	C1	H8	110.041
H7	C1	H9	110.041	H8	C1	H9	107.575
H10	C5	H11	107.801	H12	C6	H13	108.399
H12	C6	H14	108.399	H13	C6	H14	108.522

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

using model chemistry: wB97X-D/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	-0.532
2	C	0.462
3	O	-0.321
4	O	-0.470
5	C	0.033
6	C	-0.589
7	H	0.194
8	H	0.190
9	H	0.190
10	H	0.167
11	H	0.167
12	H	0.164
13	H	0.172
14	H	0.172

	x	y	z	Total
	0.321	2.150	0.000	2.173
CHELPG
AIM
ESP

	x	y	z
x	9.123	0.474	0.000
y	0.474	8.369	0.000
z	0.000	0.000	6.394

<r²>	201.218
(<r²>)^1/2	14.185

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

using model chemistry: wB97X-D/6-31+G**

States and conformations

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