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	hartrees
Energy at 0K	-307.588212
Energy at 298.15K
HF Energy	-307.207166
Nuclear repulsion energy	243.719336

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'	3184	3060	5.69	54.87	0.67	0.80
2	A'	3134	3012	21.02	64.97	0.69	0.82
3	A'	3076	2956	17.26	17.71	0.22	0.36
4	A'	3075	2955	0.13	259.06	0.01	0.02
5	A'	3061	2941	15.57	179.64	0.00	0.01
6	A'	1776	1707	257.65	9.28	0.25	0.40
7	A'	1533	1473	6.22	1.03	0.74	0.85
8	A'	1513	1454	2.92	6.86	0.75	0.86
9	A'	1486	1428	15.66	5.82	0.60	0.75
10	A'	1436	1380	4.48	0.89	0.75	0.86
11	A'	1416	1361	37.21	0.10	0.71	0.83
12	A'	1401	1347	14.73	0.88	0.43	0.61
13	A'	1270	1221	407.72	1.35	0.61	0.75
14	A'	1145	1100	9.16	8.24	0.10	0.18
15	A'	1078	1036	123.00	2.00	0.74	0.85
16	A'	1020	980	6.79	1.84	0.17	0.29
17	A'	951	914	8.58	2.12	0.14	0.25
18	A'	862	828	10.92	8.31	0.18	0.31
19	A'	639	614	5.77	8.15	0.20	0.33
20	A'	431	414	0.86	0.31	0.67	0.80
21	A'	369	355	8.46	3.50	0.21	0.35
22	A'	194	187	5.60	0.38	0.51	0.68
23	A"	3143	3021	34.02	14.14	0.75	0.86
24	A"	3141	3019	3.65	49.27	0.75	0.86
25	A"	3114	2993	3.06	78.94	0.75	0.86
26	A"	1501	1443	6.33	4.93	0.75	0.86
27	A"	1494	1435	7.77	4.07	0.75	0.86
28	A"	1307	1256	1.05	3.42	0.75	0.86
29	A"	1189	1142	3.45	0.42	0.75	0.86
30	A"	1076	1034	4.87	0.07	0.75	0.86
31	A"	818	786	0.56	0.20	0.75	0.86
32	A"	611	587	5.03	0.33	0.75	0.86
33	A"	264	254	0.98	0.01	0.75	0.86
34	A"	153	147	4.79	0.03	0.75	0.86
35	A"	70	67	0.33	0.20	0.75	0.86
36	A"	44	43	0.31	0.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.309	0.030	0.000
C2	-0.910	-0.519	0.000
O3	0.000	0.480	0.000
O4	-0.613	-1.690	0.000
C5	1.385	0.066	0.000
C6	2.230	1.318	0.000
H7	-3.019	-0.790	0.000
H8	-2.461	0.655	0.878
H9	-2.461	0.655	-0.878
H10	1.564	-0.549	0.880
H11	1.564	-0.549	-0.880
H12	3.285	1.048	0.000
H13	2.030	1.922	-0.883
H14	2.030	1.922	0.883

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5030	2.3527	2.4157	3.6945	4.7185	1.0840	1.0883	1.0883	4.0144	4.0144	5.6861	4.8154	4.8154
C2	1.5030		1.3506	1.2088	2.3683	3.6375	2.1263	2.1339	2.1339	2.6262	2.6262	4.4777	3.9214	3.9214
O3	2.3527	1.3506		2.2550	1.4453	2.3824	3.2748	2.6186	2.6186	2.0688	2.0688	3.3337	2.6421	2.6421
O4	2.4157	1.2088	2.2550		2.6609	4.1395	2.5685	3.1122	3.1122	2.6112	2.6112	4.7639	4.5623	4.5623
C5	3.6945	2.3683	1.4453	2.6609		1.5102	4.4863	3.9884	3.9884	1.0887	1.0887	2.1384	2.1536	2.1536
C6	4.7185	3.6375	2.3824	4.1395	1.5102		5.6562	4.8180	4.8180	2.1690	2.1690	1.0891	1.0884	1.0884
H7	1.0840	2.1263	3.2748	2.5685	4.4863	5.6562		1.7804	1.7804	4.6731	4.6731	6.5661	5.7984	5.7984
H8	1.0883	2.1339	2.6186	3.1122	3.9884	4.8180	1.7804		1.7555	4.2017	4.5544	5.8257	4.9872	4.6659
H9	1.0883	2.1339	2.6186	3.1122	3.9884	4.8180	1.7804	1.7555		4.5544	4.2017	5.8257	4.6659	4.9872
H10	4.0144	2.6262	2.0688	2.6112	1.0887	2.1690	4.6731	4.2017	4.5544		1.7593	2.5070	3.0710	2.5146
H11	4.0144	2.6262	2.0688	2.6112	1.0887	2.1690	4.6731	4.5544	4.2017	1.7593		2.5070	2.5146	3.0710
H12	5.6861	4.4777	3.3337	4.7639	2.1384	1.0891	6.5661	5.8257	5.8257	2.5070	2.5070		1.7662	1.7662
H13	4.8154	3.9214	2.6421	4.5623	2.1536	1.0884	5.7984	4.9872	4.6659	3.0710	2.5146	1.7662		1.7666
H14	4.8154	3.9214	2.6421	4.5623	2.1536	1.0884	5.7984	4.6659	4.9872	2.5146	3.0710	1.7662	1.7666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.955	C1	C2	O4	125.597
C2	C1	H7	109.483	C2	C1	H8	109.833
C2	C1	H9	109.833	C2	O3	C5	115.745
O3	C2	O4	123.448	O3	C5	C6	107.413
O3	C5	H10	108.640	O3	C5	H11	108.640
C5	C6	H12	109.646	C5	C6	H13	110.906
C5	C6	H14	110.906	C6	C5	H10	112.127
C6	C5	H11	112.127	H7	C1	H8	110.079
H7	C1	H9	110.079	H8	C1	H9	107.510
H10	C5	H11	107.797	H12	C6	H13	108.405
H12	C6	H14	108.405	H13	C6	H14	108.499

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

using model chemistry: B2PLYP/aug-cc-pVTZ

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	-0.553
2	C	0.300
3	O	-0.167
4	O	-0.621
5	C	-0.107
6	C	-0.831
7	H	0.304
8	H	0.222
9	H	0.222
10	H	0.266
11	H	0.266
12	H	0.269
13	H	0.216
14	H	0.216

	x	y	z	Total
	0.318	2.021	0.000	2.045
CHELPG
AIM
ESP

	x	y	z
x	10.293	0.602	0.000
y	0.602	8.917	0.001
z	0.000	0.001	6.945

<r²>	201.452
(<r²>)^1/2	14.193

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

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

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