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	hartrees
Energy at 0K	-307.837223
Energy at 298.15K
HF Energy	-307.837223
Nuclear repulsion energy	243.308848

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'	3155	3045	7.94	59.76	0.66	0.79
2	A'	3103	2995	25.50	71.06	0.68	0.81
3	A'	3048	2942	18.25	18.18	0.22	0.36
4	A'	3047	2941	0.11	278.58	0.01	0.02
5	A'	3034	2929	18.46	177.79	0.01	0.01
6	A'	1774	1712	262.56	8.23	0.24	0.39
7	A'	1525	1472	5.60	0.79	0.75	0.86
8	A'	1506	1454	2.50	7.43	0.75	0.86
9	A'	1481	1429	15.62	6.15	0.60	0.75
10	A'	1425	1376	4.37	1.19	0.64	0.78
11	A'	1405	1356	31.35	0.26	0.54	0.70
12	A'	1389	1341	8.89	1.28	0.45	0.62
13	A'	1254	1211	392.72	1.48	0.54	0.70
14	A'	1134	1095	10.22	7.58	0.10	0.19
15	A'	1059	1022	136.01	2.02	0.74	0.85
16	A'	1009	974	5.84	1.63	0.17	0.29
17	A'	939	906	9.25	2.03	0.15	0.26
18	A'	851	822	9.64	7.81	0.20	0.34
19	A'	629	607	5.16	8.31	0.21	0.34
20	A'	417	403	0.89	0.32	0.62	0.76
21	A'	359	346	8.81	3.54	0.21	0.35
22	A'	187	180	5.51	0.41	0.52	0.69
23	A"	3113	3005	40.38	14.35	0.75	0.86
24	A"	3108	3000	5.78	54.06	0.75	0.86
25	A"	3083	2976	3.05	85.56	0.75	0.86
26	A"	1496	1444	5.72	5.28	0.75	0.86
27	A"	1488	1436	7.27	4.34	0.75	0.86
28	A"	1292	1247	1.03	3.56	0.75	0.86
29	A"	1177	1136	3.33	0.54	0.75	0.86
30	A"	1064	1027	4.17	0.06	0.75	0.86
31	A"	802	774	0.62	0.21	0.75	0.86
32	A"	600	580	4.40	0.33	0.75	0.86
33	A"	258	249	0.98	0.01	0.75	0.86
34	A"	153	147	4.53	0.04	0.75	0.86
35	A"	62	60	0.38	0.20	0.75	0.86
36	A"	33	32	0.26	0.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.315	0.042	0.000
C2	-0.915	-0.512	0.000
O3	0.000	0.484	0.000
O4	-0.621	-1.685	0.000
C5	1.386	0.057	0.000
C6	2.246	1.302	0.000
H7	-3.028	-0.778	0.000
H8	-2.467	0.670	0.880
H9	-2.467	0.670	-0.880
H10	1.556	-0.562	0.882
H11	1.556	-0.562	-0.882
H12	3.300	1.016	0.000
H13	2.054	1.909	-0.886
H14	2.054	1.909	0.886

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5062	2.3572	2.4197	3.7013	4.7320	1.0868	1.0915	1.0915	4.0161	4.0161	5.6993	4.8338	4.8338
C2	1.5062		1.3523	1.2095	2.3698	3.6439	2.1304	2.1403	2.1403	2.6237	2.6237	4.4831	3.9322	3.9322
O3	2.3572	1.3523		2.2563	1.4502	2.3901	3.2809	2.6260	2.6260	2.0722	2.0722	3.3427	2.6526	2.6526
O4	2.4197	1.2095	2.2563		2.6573	4.1399	2.5728	3.1192	3.1192	2.6031	2.6031	4.7612	4.5674	4.5674
C5	3.7013	2.3698	1.4502	2.6573		1.5129	4.4925	3.9995	3.9995	1.0914	1.0914	2.1410	2.1594	2.1594
C6	4.7320	3.6439	2.3901	4.1399	1.5129		5.6695	4.8360	4.8360	2.1748	2.1748	1.0922	1.0913	1.0913
H7	1.0868	2.1304	3.2809	2.5728	4.4925	5.6695		1.7849	1.7849	4.6732	4.6732	6.5779	5.8173	5.8173
H8	1.0915	2.1403	2.6260	3.1192	3.9995	4.8360	1.7849		1.7597	4.2074	4.5616	5.8443	5.0099	4.6884
H9	1.0915	2.1403	2.6260	3.1192	3.9995	4.8360	1.7849	1.7597		4.5616	4.2074	5.8443	4.6884	5.0099
H10	4.0161	2.6237	2.0722	2.6031	1.0914	2.1748	4.6732	4.2074	4.5616		1.7649	2.5126	3.0799	2.5216
H11	4.0161	2.6237	2.0722	2.6031	1.0914	2.1748	4.6732	4.5616	4.2074	1.7649		2.5126	2.5216	3.0799
H12	5.6993	4.4831	3.3427	4.7612	2.1410	1.0922	6.5779	5.8443	5.8443	2.5126	2.5126		1.7706	1.7706
H13	4.8338	3.9322	2.6526	4.5674	2.1594	1.0913	5.8173	5.0099	4.6884	3.0799	2.5216	1.7706		1.7717
H14	4.8338	3.9322	2.6526	4.5674	2.1594	1.0913	5.8173	4.6884	5.0099	2.5216	3.0799	1.7706	1.7717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.987	C1	C2	O4	125.641
C2	C1	H7	109.422	C2	C1	H8	109.931
C2	C1	H9	109.931	C2	O3	C5	115.432
O3	C2	O4	123.371	O3	C5	C6	107.513
O3	C5	H10	108.410	O3	C5	H11	108.410
C5	C6	H12	109.482	C5	C6	H13	111.001
C5	C6	H14	111.001	C6	C5	H10	112.237
C6	C5	H11	112.237	H7	C1	H8	110.050
H7	C1	H9	110.050	H8	C1	H9	107.436
H10	C5	H11	107.910	H12	C6	H13	108.370
H12	C6	H14	108.370	H13	C6	H14	108.538

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

using model chemistry: TPSSh/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	-0.097
2	C	0.371
3	O	-0.226
4	O	-0.689
5	C	0.148
6	C	-0.314
7	H	0.138
8	H	0.087
9	H	0.087
10	H	0.109
11	H	0.109
12	H	0.098
13	H	0.090
14	H	0.090

	x	y	z	Total
	0.334	2.023	0.000	2.051
CHELPG
AIM
ESP

	x	y	z
x	10.589	0.613	0.000
y	0.613	9.002	0.000
z	0.000	0.000	7.009

<r²>	201.811
(<r²>)^1/2	14.206

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

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

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