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	hartrees
Energy at 0K	-307.601443
Energy at 298.15K
HF Energy	-307.601443
Nuclear repulsion energy	240.319095

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'	3086	3091	8.00	76.79	0.68	0.81
2	A'	3033	3038	25.46	93.28	0.70	0.82
3	A'	2972	2977	4.94	134.47	0.01	0.01
4	A'	2962	2967	15.41	246.73	0.01	0.02
5	A'	2960	2965	23.34	14.87	0.58	0.73
6	A'	1736	1739	203.23	3.02	0.33	0.50
7	A'	1450	1453	3.54	1.55	0.73	0.85
8	A'	1430	1432	2.11	21.60	0.75	0.85
9	A'	1402	1404	11.96	14.59	0.69	0.82
10	A'	1366	1368	4.04	6.62	0.68	0.81
11	A'	1340	1342	15.92	0.96	0.70	0.82
12	A'	1325	1327	21.35	4.67	0.66	0.80
13	A'	1194	1196	366.84	0.49	0.21	0.35
14	A'	1092	1094	7.58	5.42	0.14	0.25
15	A'	1012	1014	128.52	2.71	0.71	0.83
16	A'	967	968	19.34	1.19	0.17	0.28
17	A'	907	908	13.67	1.73	0.11	0.21
18	A'	817	818	9.06	9.16	0.32	0.49
19	A'	611	612	3.97	8.98	0.33	0.49
20	A'	410	411	0.64	0.57	0.57	0.72
21	A'	354	354	8.25	3.88	0.33	0.50
22	A'	186	186	3.94	0.42	0.64	0.78
23	A"	3039	3043	38.45	33.64	0.75	0.86
24	A"	3034	3039	6.36	66.87	0.75	0.86
25	A"	2998	3003	13.31	97.17	0.75	0.86
26	A"	1416	1419	4.88	16.78	0.75	0.86
27	A"	1406	1408	7.02	14.37	0.75	0.86
28	A"	1236	1237	0.59	7.65	0.75	0.86
29	A"	1127	1129	3.62	1.94	0.75	0.86
30	A"	1014	1015	4.87	0.01	0.75	0.86
31	A"	784	785	0.95	0.16	0.75	0.86
32	A"	577	578	2.98	0.90	0.75	0.86
33	A"	259	260	0.98	0.03	0.75	0.86
34	A"	149	149	3.32	0.05	0.75	0.86
35	A"	50	50	0.17	0.21	0.75	0.86
36	A"	27	27	1.00	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.336	0.036	0.000
C2	-0.922	-0.530	0.000
O3	0.000	0.490	0.000
O4	-0.624	-1.715	0.000
C5	1.404	0.067	0.000
C6	2.258	1.331	0.000
H7	-3.064	-0.793	0.000
H8	-2.491	0.676	0.891
H9	-2.491	0.676	-0.891
H10	1.586	-0.565	0.893
H11	1.586	-0.565	-0.893
H12	3.333	1.059	0.000
H13	2.056	1.948	-0.898
H14	2.056	1.948	0.898

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5222	2.3795	2.4487	3.7395	4.7727	1.1034	1.1085	1.1085	4.0668	4.0668	5.7606	4.8736	4.8736
C2	1.5222		1.3749	1.2224	2.4013	3.6846	2.1577	2.1700	2.1700	2.6630	2.6630	4.5426	3.9773	3.9773
O3	2.3795	1.3749		2.2915	1.4659	2.4095	3.3218	2.6521	2.6521	2.1040	2.1040	3.3815	2.6760	2.6760
O4	2.4487	1.2224	2.2915		2.6993	4.1931	2.6086	3.1622	3.1622	2.6464	2.6464	4.8328	4.6271	4.6271
C5	3.7395	2.4013	1.4659	2.6993		1.5255	4.5496	4.0413	4.0413	1.1096	1.1096	2.1698	2.1846	2.1846
C6	4.7727	3.6846	2.4095	4.1931	1.5255		5.7301	4.8758	4.8758	2.2011	2.2011	1.1090	1.1086	1.1086
H7	1.1034	2.1577	3.3218	2.6086	4.5496	5.7301		1.8117	1.8117	4.7405	4.7405	6.6600	5.8768	5.8768
H8	1.1085	2.1700	2.6521	3.1622	4.0413	4.8758	1.8117		1.7825	4.2617	4.6203	5.9043	5.0490	4.7214
H9	1.1085	2.1700	2.6521	3.1622	4.0413	4.8758	1.8117	1.7825		4.6203	4.2617	5.9043	4.7214	5.0490
H10	4.0668	2.6630	2.1040	2.6464	1.1096	2.2011	4.7405	4.2617	4.6203		1.7869	2.5476	3.1224	2.5574
H11	4.0668	2.6630	2.1040	2.6464	1.1096	2.2011	4.7405	4.6203	4.2617	1.7869		2.5476	2.5574	3.1224
H12	5.7606	4.5426	3.3815	4.8328	2.1698	1.1090	6.6600	5.9043	5.9043	2.5476	2.5476		1.7969	1.7969
H13	4.8736	3.9773	2.6760	4.6271	2.1846	1.1086	5.8768	5.0490	4.7214	3.1224	2.5574	1.7969		1.7960
H14	4.8736	3.9773	2.6760	4.6271	2.1846	1.1086	5.8768	4.7214	5.0490	2.5574	3.1224	1.7969	1.7960

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.329	C1	C2	O4	125.946
C2	C1	H7	109.495	C2	C1	H8	110.158
C2	C1	H9	110.158	C2	O3	C5	115.369
O3	C2	O4	123.724	O3	C5	C6	107.292
O3	C5	H10	108.767	O3	C5	H11	108.767
C5	C6	H12	109.890	C5	C6	H13	111.075
C5	C6	H14	111.075	C6	C5	H10	112.334
C6	C5	H11	112.334	H7	C1	H8	109.987
H7	C1	H9	109.987	H8	C1	H9	107.026
H10	C5	H11	107.260	H12	C6	H13	108.248
H12	C6	H14	108.248	H13	C6	H14	108.208

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

using model chemistry: BLYP/cc-pVDZ

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	0.046
2	C	0.090
3	O	-0.240
4	O	-0.216
5	C	0.126
6	C	0.011
7	H	0.028
8	H	0.037
9	H	0.037
10	H	0.015
11	H	0.015
12	H	0.012
13	H	0.019
14	H	0.019

	x	y	z	Total
	0.309	1.788	0.000	1.815
CHELPG
AIM
ESP

	x	y	z
x	9.748	0.601	0.000
y	0.601	7.884	0.000
z	0.000	0.000	6.042

<r²>	205.918
(<r²>)^1/2	14.350

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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