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	hartrees
Energy at 0K	-307.505981
Energy at 298.15K
HF Energy	-307.505981
Nuclear repulsion energy	244.718405

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'	3188	3188	4.99	58.71	0.67	0.80
2	A'	3137	3137	19.14	69.76	0.68	0.81
3	A'	3072	3072	2.71	132.75	0.00	0.01
4	A'	3067	3067	14.80	114.04	0.05	0.10
5	A'	3058	3058	14.67	169.94	0.00	0.01
6	A'	1828	1828	270.67	4.43	0.29	0.45
7	A'	1516	1516	7.21	1.34	0.73	0.84
8	A'	1492	1492	3.06	9.79	0.75	0.86
9	A'	1464	1464	14.80	7.12	0.66	0.79
10	A'	1429	1429	8.85	1.74	0.75	0.86
11	A'	1402	1402	70.50	0.39	0.74	0.85
12	A'	1385	1385	26.12	1.28	0.62	0.77
13	A'	1289	1289	400.49	0.62	0.43	0.60
14	A'	1145	1145	12.61	7.18	0.11	0.20
15	A'	1096	1096	96.39	2.01	0.74	0.85
16	A'	1014	1014	7.93	1.20	0.16	0.28
17	A'	967	967	5.11	2.21	0.12	0.22
18	A'	872	872	7.26	6.67	0.25	0.40
19	A'	648	648	6.27	7.12	0.26	0.42
20	A'	432	432	0.92	0.25	0.67	0.80
21	A'	373	373	9.32	2.74	0.26	0.42
22	A'	195	195	5.50	0.37	0.62	0.77
23	A"	3142	3142	32.06	26.56	0.75	0.86
24	A"	3141	3141	1.43	46.43	0.75	0.86
25	A"	3105	3105	5.92	78.86	0.75	0.86
26	A"	1480	1480	7.27	7.56	0.75	0.86
27	A"	1470	1470	8.86	6.26	0.75	0.86
28	A"	1299	1299	1.21	5.47	0.75	0.86
29	A"	1180	1180	3.77	0.43	0.75	0.86
30	A"	1065	1065	6.48	0.09	0.75	0.86
31	A"	809	809	1.05	0.14	0.75	0.86
32	A"	615	615	4.27	0.82	0.75	0.86
33	A"	265	265	0.94	0.03	0.75	0.86
34	A"	155	155	4.35	0.02	0.75	0.86
35	A"	66	66	0.33	0.23	0.75	0.86
36	A"	42	42	0.43	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.301	0.030	0.000
C2	-0.904	-0.514	0.000
O3	0.000	0.475	0.000
O4	-0.611	-1.680	0.000
C5	1.374	0.067	0.000
C6	2.224	1.309	0.000
H7	-3.011	-0.791	0.000
H8	-2.455	0.658	0.878
H9	-2.455	0.658	-0.878
H10	1.557	-0.554	0.879
H11	1.557	-0.554	-0.879
H12	3.280	1.034	0.000
H13	2.029	1.917	-0.884
H14	2.029	1.917	0.884

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4986	2.3433	2.4035	3.6751	4.7019	1.0860	1.0906	1.0906	3.9992	3.9992	5.6700	4.8054	4.8054
C2	1.4986		1.3406	1.2015	2.3517	3.6211	2.1248	2.1334	2.1334	2.6138	2.6138	4.4615	3.9117	3.9117
O3	2.3433	1.3406		2.2399	1.4337	2.3752	3.2666	2.6140	2.6140	2.0629	2.0629	3.3271	2.6419	2.6419
O4	2.4035	1.2015	2.2399		2.6446	4.1197	2.5589	3.1042	3.1042	2.5966	2.5966	4.7440	4.5488	4.5488
C5	3.6751	2.3517	1.4337	2.6446		1.5049	4.4686	3.9732	3.9732	1.0917	1.0917	2.1368	2.1526	2.1526
C6	4.7019	3.6211	2.3752	4.1197	1.5049		5.6407	4.8053	4.8053	2.1653	2.1653	1.0911	1.0906	1.0906
H7	1.0860	2.1248	3.2666	2.5589	4.4686	5.6407		1.7834	1.7834	4.6578	4.6578	6.5503	5.7900	5.7900
H8	1.0906	2.1334	2.6140	3.1042	3.9732	4.8053	1.7834		1.7565	4.1910	4.5447	5.8142	4.9805	4.6581
H9	1.0906	2.1334	2.6140	3.1042	3.9732	4.8053	1.7834	1.7565		4.5447	4.1910	5.8142	4.6581	4.9805
H10	3.9992	2.6138	2.0629	2.5966	1.0917	2.1653	4.6578	4.1910	4.5447		1.7589	2.5026	3.0721	2.5154
H11	3.9992	2.6138	2.0629	2.5966	1.0917	2.1653	4.6578	4.5447	4.1910	1.7589		2.5026	2.5154	3.0721
H12	5.6700	4.4615	3.3271	4.7440	2.1368	1.0911	6.5503	5.8142	5.8142	2.5026	2.5026		1.7678	1.7678
H13	4.8054	3.9117	2.6419	4.5488	2.1526	1.0906	5.7900	4.9805	4.6581	3.0721	2.5154	1.7678		1.7688
H14	4.8054	3.9117	2.6419	4.5488	2.1526	1.0906	5.7900	4.6581	4.9805	2.5154	3.0721	1.7678	1.7688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.118	C1	C2	O4	125.421
C2	C1	H7	109.553	C2	C1	H8	109.958
C2	C1	H9	109.958	C2	O3	C5	115.881
O3	C2	O4	123.462	O3	C5	C6	107.835
O3	C5	H10	108.788	O3	C5	H11	108.788
C5	C6	H12	109.771	C5	C6	H13	111.055
C5	C6	H14	111.055	C6	C5	H10	112.014
C6	C5	H11	112.014	H7	C1	H8	110.038
H7	C1	H9	110.038	H8	C1	H9	107.267
H10	C5	H11	107.324	H12	C6	H13	108.250
H12	C6	H14	108.250	H13	C6	H14	108.369

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

using model chemistry: HSEh1PBE/Def2TZVPP

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	-0.247
2	C	0.311
3	O	-0.246
4	O	-0.338
5	C	0.020
6	C	-0.224
7	H	0.107
8	H	0.099
9	H	0.099
10	H	0.088
11	H	0.088
12	H	0.077
13	H	0.082
14	H	0.082

	x	y	z	Total
	0.271	2.045	0.000	2.063
CHELPG
AIM
ESP

	x	y	z
x	9.824	0.543	0.000
y	0.543	8.430	0.000
z	0.000	0.000	6.647

<r²>	199.763
(<r²>)^1/2	14.134

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

using model chemistry: HSEh1PBE/Def2TZVPP

States and conformations

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