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	hartrees
Energy at 0K	-307.573055
Energy at 298.15K
HF Energy	-307.573055
Nuclear repulsion energy	244.277536

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'	3221	3061	4.43	64.96	0.69	0.82
2	A'	3174	3017	18.74	73.23	0.72	0.83
3	A'	3101	2948	1.46	105.98	0.00	0.01
4	A'	3093	2940	16.99	59.46	0.15	0.25
5	A'	3090	2937	11.68	146.39	0.01	0.01
6	A'	1895	1801	253.93	3.58	0.42	0.59
7	A'	1537	1461	4.73	1.18	0.73	0.85
8	A'	1515	1440	1.87	23.82	0.75	0.86
9	A'	1487	1413	12.95	15.07	0.74	0.85
10	A'	1452	1380	13.81	4.12	0.75	0.86
11	A'	1420	1350	118.05	3.73	0.75	0.86
12	A'	1396	1327	19.72	2.51	0.61	0.76
13	A'	1321	1255	392.71	0.47	0.54	0.70
14	A'	1160	1102	34.16	6.55	0.15	0.26
15	A'	1121	1066	53.19	3.53	0.67	0.80
16	A'	1022	972	6.16	1.26	0.23	0.37
17	A'	977	929	3.65	2.33	0.24	0.39
18	A'	889	845	7.81	8.50	0.37	0.53
19	A'	652	620	9.18	7.59	0.32	0.49
20	A'	432	411	0.91	0.29	0.72	0.84
21	A'	380	362	10.43	2.47	0.31	0.47
22	A'	201	191	5.06	0.27	0.67	0.81
23	A"	3178	3020	29.73	42.60	0.75	0.86
24	A"	3177	3020	1.08	46.63	0.75	0.86
25	A"	3137	2981	13.04	76.64	0.75	0.86
26	A"	1502	1428	5.64	19.71	0.75	0.86
27	A"	1491	1417	8.33	16.80	0.75	0.86
28	A"	1307	1242	1.08	12.19	0.75	0.86
29	A"	1190	1131	5.08	1.38	0.75	0.86
30	A"	1070	1017	7.56	0.70	0.75	0.86
31	A"	813	773	0.46	0.21	0.75	0.86
32	A"	605	575	6.06	1.40	0.75	0.86
33	A"	266	253	1.08	0.01	0.75	0.86
34	A"	155	147	4.25	0.01	0.75	0.86
35	A"	76	73	0.00	0.31	0.75	0.86
36	A"	62	59	0.93	0.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.308	0.026	0.000
C2	-0.903	-0.516	0.000
O3	0.000	0.482	0.000
O4	-0.599	-1.682	0.000
C5	1.372	0.064	0.000
C6	2.223	1.315	0.000
H7	-3.013	-0.803	0.000
H8	-2.460	0.653	0.881
H9	-2.460	0.653	-0.881
H10	1.553	-0.558	0.882
H11	1.553	-0.558	-0.882
H12	3.282	1.047	0.000
H13	2.017	1.919	-0.886
H14	2.017	1.919	0.886

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5061	2.3525	2.4163	3.6805	4.7104	1.0879	1.0920	1.0920	4.0031	4.0031	5.6824	4.8033	4.8033
C2	1.5061		1.3454	1.2054	2.3476	3.6219	2.1295	2.1374	2.1374	2.6094	2.6094	4.4670	3.9034	3.9034
O3	2.3525	1.3454		2.2456	1.4347	2.3736	3.2751	2.6191	2.6191	2.0666	2.0666	3.3303	2.6302	2.6302
O4	2.4163	1.2054	2.2456		2.6335	4.1165	2.5688	3.1134	3.1134	2.5830	2.5830	4.7450	4.5386	4.5386
C5	3.6805	2.3476	1.4347	2.6335		1.5127	4.4698	3.9767	3.9767	1.0941	1.0941	2.1481	2.1548	2.1548
C6	4.7104	3.6219	2.3736	4.1165	1.5127		5.6474	4.8111	4.8111	2.1759	2.1759	1.0924	1.0922	1.0922
H7	1.0879	2.1295	3.2751	2.5688	4.4698	5.6474		1.7888	1.7888	4.6563	4.6563	6.5609	5.7870	5.7870
H8	1.0920	2.1374	2.6191	3.1134	3.9767	4.8111	1.7888		1.7625	4.1921	4.5477	5.8230	4.9772	4.6529
H9	1.0920	2.1374	2.6191	3.1134	3.9767	4.8111	1.7888	1.7625		4.5477	4.1921	5.8230	4.6529	4.9772
H10	4.0031	2.6094	2.0666	2.5830	1.0941	2.1759	4.6563	4.1921	4.5477		1.7635	2.5191	3.0787	2.5206
H11	4.0031	2.6094	2.0666	2.5830	1.0941	2.1759	4.6563	4.5477	4.1921	1.7635		2.5191	2.5206	3.0787
H12	5.6824	4.4670	3.3303	4.7450	2.1481	1.0924	6.5609	5.8230	5.8230	2.5191	2.5191		1.7736	1.7736
H13	4.8033	3.9034	2.6302	4.5386	2.1548	1.0922	5.7870	4.9772	4.6529	3.0787	2.5206	1.7736		1.7721
H14	4.8033	3.9034	2.6302	4.5386	2.1548	1.0922	5.7870	4.6529	4.9772	2.5206	3.0787	1.7736	1.7721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.055	C1	C2	O4	125.664
C2	C1	H7	109.292	C2	C1	H8	109.679
C2	C1	H9	109.679	C2	O3	C5	115.189
O3	C2	O4	123.281	O3	C5	C6	107.254
O3	C5	H10	108.877	O3	C5	H11	108.877
C5	C6	H12	110.040	C5	C6	H13	110.591
C5	C6	H14	110.591	C6	C5	H10	112.176
C6	C5	H11	112.176	H7	C1	H8	110.284
H7	C1	H9	110.284	H8	C1	H9	107.604
H10	C5	H11	107.406	H12	C6	H13	108.558
H12	C6	H14	108.558	H13	C6	H14	108.442

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

using model chemistry: M06-2X/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	-0.431
2	C	0.601
3	O	-0.492
4	O	-0.479
5	C	0.023
6	C	-0.385
7	H	0.161
8	H	0.160
9	H	0.160
10	H	0.137
11	H	0.137
12	H	0.130
13	H	0.139
14	H	0.139

	x	y	z	Total
	0.211	1.905	0.000	1.917
CHELPG
AIM
ESP

	x	y	z
x	8.392	0.435	0.000
y	0.435	7.357	0.000
z	0.000	0.000	5.741

<r²>	199.739
(<r²>)^1/2	14.133

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

using model chemistry: M06-2X/6-31G**

States and conformations

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