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	hartrees
Energy at 0K	-305.866184
Energy at 298.15K
HF Energy	-305.866184
Nuclear repulsion energy	241.674418

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'	3222	3051	2.60	57.68	0.68	0.81
2	A'	3174	3006	12.14	59.22	0.74	0.85
3	A'	3114	2949	0.09	88.72	0.01	0.01
4	A'	3103	2939	9.14	62.70	0.15	0.25
5	A'	3102	2938	7.79	109.29	0.01	0.02
6	A'	1822	1726	165.24	2.33	0.55	0.71
7	A'	1583	1499	7.45	1.14	0.75	0.86
8	A'	1568	1485	5.03	29.29	0.75	0.86
9	A'	1532	1451	18.42	18.85	0.74	0.85
10	A'	1470	1392	11.66	4.78	0.71	0.83
11	A'	1450	1373	48.43	3.50	0.73	0.85
12	A'	1430	1355	0.26	3.95	0.73	0.84
13	A'	1287	1219	435.53	0.49	0.61	0.76
14	A'	1162	1100	17.00	6.91	0.15	0.27
15	A'	1096	1038	84.18	2.68	0.71	0.83
16	A'	1036	981	2.00	2.73	0.43	0.60
17	A'	951	901	1.49	1.56	0.56	0.72
18	A'	862	816	9.73	13.48	0.28	0.43
19	A'	640	607	8.29	9.29	0.34	0.50
20	A'	411	389	0.62	0.25	0.59	0.75
21	A'	364	345	13.61	2.52	0.37	0.54
22	A'	189	179	5.40	0.31	0.70	0.83
23	A"	3184	3016	17.92	22.99	0.75	0.86
24	A"	3176	3008	0.85	50.37	0.75	0.86
25	A"	3142	2976	8.90	66.99	0.75	0.86
26	A"	1555	1473	8.20	22.93	0.75	0.86
27	A"	1541	1460	11.93	20.53	0.75	0.86
28	A"	1320	1250	0.00	13.48	0.75	0.86
29	A"	1204	1140	6.53	3.65	0.75	0.86
30	A"	1109	1050	12.47	0.61	0.75	0.86
31	A"	848	803	1.90	0.09	0.75	0.86
32	A"	603	571	5.76	1.40	0.75	0.86
33	A"	257	243	1.90	0.00	0.75	0.86
34	A"	153	145	6.12	0.01	0.75	0.86
35	A"	89	85	1.13	0.12	0.75	0.86
36	A"	45	42	0.32	0.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.321	0.050	0.000
C2	-0.928	-0.529	0.000
O3	0.000	0.485	0.000
O4	-0.608	-1.708	0.000
C5	1.407	0.047	0.000
C6	2.231	1.329	0.000
H7	-3.049	-0.759	0.000
H8	-2.449	0.680	0.883
H9	-2.449	0.680	-0.883
H10	1.591	-0.568	0.885
H11	1.591	-0.568	-0.885
H12	3.299	1.095	0.000
H13	1.994	1.921	-0.887
H14	1.994	1.921	0.887

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5089	2.3616	2.4547	3.7285	4.7291	1.0885	1.0930	1.0930	4.0583	4.0583	5.7168	4.7863	4.7863
C2	1.5089		1.3740	1.2217	2.4049	3.6650	2.1341	2.1350	2.1350	2.6699	2.6699	4.5281	3.9144	3.9144
O3	2.3616	1.3740		2.2752	1.4738	2.3859	3.2933	2.6112	2.6112	2.1029	2.1029	3.3552	2.6124	2.6124
O4	2.4547	1.2217	2.2752		2.6720	4.1575	2.6194	3.1426	3.1426	2.6301	2.6301	4.8083	4.5521	4.5521
C5	3.7285	2.4049	1.4738	2.6720		1.5242	4.5290	4.0069	4.0069	1.0930	1.0930	2.1628	2.1543	2.1543
C6	4.7291	3.6650	2.3859	4.1575	1.5242		5.6788	4.8075	4.8075	2.1889	2.1889	1.0932	1.0923	1.0923
H7	1.0885	2.1341	3.2933	2.6194	4.5290	5.6788		1.7926	1.7926	4.7279	4.7279	6.6139	5.7797	5.7797
H8	1.0930	2.1350	2.6112	3.1426	4.0069	4.8075	1.7926		1.7668	4.2289	4.5836	5.8309	4.9413	4.6132
H9	1.0930	2.1350	2.6112	3.1426	4.0069	4.8075	1.7926	1.7668		4.5836	4.2289	5.8309	4.6132	4.9413
H10	4.0583	2.6699	2.1029	2.6301	1.0930	2.1889	4.7279	4.2289	4.5836		1.7696	2.5427	3.0812	2.5208
H11	4.0583	2.6699	2.1029	2.6301	1.0930	2.1889	4.7279	4.5836	4.2289	1.7696		2.5427	2.5208	3.0812
H12	5.7168	4.5281	3.3552	4.8083	2.1628	1.0932	6.6139	5.8309	5.8309	2.5427	2.5427		1.7811	1.7811
H13	4.7863	3.9144	2.6124	4.5521	2.1543	1.0923	5.7797	4.9413	4.6132	3.0812	2.5208	1.7811		1.7741
H14	4.7863	3.9144	2.6124	4.5521	2.1543	1.0923	5.7797	4.6132	4.9413	2.5208	3.0812	1.7811	1.7741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.918	C1	C2	O4	127.732
C2	C1	H7	109.437	C2	C1	H8	109.243
C2	C1	H9	109.243	C2	O3	C5	115.190
O3	C2	O4	122.349	O3	C5	C6	105.460
O3	C5	H10	109.124	O3	C5	H11	109.124
C5	C6	H12	110.362	C5	C6	H13	109.749
C5	C6	H14	109.749	C6	C5	H10	112.472
C6	C5	H11	112.472	H7	C1	H8	110.517
H7	C1	H9	110.517	H8	C1	H9	107.851
H10	C5	H11	108.097	H12	C6	H13	109.170
H12	C6	H14	109.170	H13	C6	H14	108.611

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

using model chemistry: M06-2X/3-21G*

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	-0.642
2	C	0.651
3	O	-0.549
4	O	-0.497
5	C	-0.158
6	C	-0.596
7	H	0.234
8	H	0.242
9	H	0.242
10	H	0.220
11	H	0.220
12	H	0.201
13	H	0.216
14	H	0.216

	x	y	z	Total
	0.191	1.717	0.000	1.728
CHELPG
AIM
ESP

	x	y	z
x	7.772	0.444	0.000
y	0.444	6.686	0.000
z	0.000	0.000	5.006

<r²>	202.879
(<r²>)^1/2	14.244

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

using model chemistry: M06-2X/3-21G*

States and conformations

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