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	hartrees
Energy at 0K	-305.783527
Energy at 298.15K
HF Energy	-305.783527
Nuclear repulsion energy	242.141110

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'	3362	3027	17.57	59.74	0.68	0.81
2	A'	3299	2970	60.56	55.14	0.69	0.82
3	A'	3269	2943	16.35	120.99	0.11	0.19
4	A'	3234	2912	7.96	148.19	0.01	0.02
5	A'	3212	2892	34.69	134.55	0.02	0.04
6	A'	1859	1674	331.45	4.58	0.57	0.72
7	A'	1671	1505	8.26	4.87	0.67	0.80
8	A'	1650	1485	6.36	17.30	0.73	0.84
9	A'	1622	1461	29.06	14.12	0.74	0.85
10	A'	1580	1423	6.06	1.72	0.27	0.42
11	A'	1571	1415	54.39	1.50	0.72	0.84
12	A'	1546	1392	0.90	2.71	0.65	0.79
13	A'	1403	1263	525.75	1.59	0.64	0.78
14	A'	1244	1120	14.49	12.04	0.19	0.32
15	A'	1182	1064	135.62	3.86	0.74	0.85
16	A'	1117	1006	10.59	5.97	0.42	0.59
17	A'	1014	913	18.83	2.73	0.66	0.80
18	A'	904	814	17.90	14.74	0.26	0.41
19	A'	673	606	15.69	9.70	0.33	0.50
20	A'	447	403	1.06	0.46	0.63	0.77
21	A'	381	343	13.38	3.02	0.35	0.52
22	A'	191	172	8.60	0.38	0.69	0.81
23	A"	3336	3004	73.10	7.94	0.75	0.86
24	A"	3319	2989	14.34	56.09	0.75	0.86
25	A"	3305	2976	10.53	85.06	0.75	0.86
26	A"	1634	1472	9.30	14.69	0.75	0.86
27	A"	1629	1466	13.74	14.72	0.75	0.86
28	A"	1416	1275	0.77	16.04	0.75	0.86
29	A"	1297	1168	9.40	1.80	0.75	0.86
30	A"	1203	1083	14.12	2.60	0.75	0.86
31	A"	896	807	0.48	0.18	0.75	0.86
32	A"	651	586	18.33	2.33	0.75	0.86
33	A"	266	240	2.32	0.02	0.75	0.86
34	A"	155	139	10.30	0.01	0.75	0.86
35	A"	100	90	0.13	0.14	0.75	0.86
36	A"	64	57	1.20	0.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.316	-0.061	0.000
C2	-0.904	-0.573	0.000
O3	0.000	0.433	0.000
O4	-0.576	-1.746	0.000
C5	1.430	0.135	0.000
C6	2.160	1.466	0.000
H7	-3.005	-0.889	0.000
H8	-2.478	0.556	0.874
H9	-2.478	0.556	-0.874
H10	1.655	-0.456	0.876
H11	1.655	-0.456	-0.876
H12	3.232	1.299	0.000
H13	1.901	2.044	-0.878
H14	1.901	2.044	0.878

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5011	2.3676	2.4222	3.7507	4.7289	1.0779	1.0819	1.0819	4.0855	4.0855	5.7113	4.7938	4.7938
C2	1.5011		1.3523	1.2188	2.4392	3.6806	2.1249	2.1244	2.1244	2.7080	2.7080	4.5395	3.9354	3.9354
O3	2.3676	1.3523		2.2540	1.4609	2.3945	3.2834	2.6300	2.6300	2.0731	2.0731	3.3456	2.6420	2.6420
O4	2.4222	1.2188	2.2540		2.7499	4.2196	2.5765	3.1117	3.1117	2.7224	2.7224	4.8753	4.6121	4.6121
C5	3.7507	2.4392	1.4609	2.7499		1.5184	4.5522	4.0263	4.0263	1.0804	1.0804	2.1448	2.1534	2.1534
C6	4.7289	3.6806	2.3945	4.2196	1.5184		5.6772	4.8061	4.8061	2.1716	2.1716	1.0845	1.0824	1.0824
H7	1.0779	2.1249	3.2834	2.5765	4.5522	5.6772		1.7696	1.7696	4.7623	4.7623	6.6097	5.7834	5.7834
H8	1.0819	2.1244	2.6300	3.1117	4.0263	4.8061	1.7696		1.7471	4.2551	4.6008	5.8231	4.9450	4.6245
H9	1.0819	2.1244	2.6300	3.1117	4.0263	4.8061	1.7696	1.7471		4.6008	4.2551	5.8231	4.6245	4.9450
H10	4.0855	2.7080	2.0731	2.7224	1.0804	2.1716	4.7623	4.2551	4.6008		1.7525	2.5160	3.0635	2.5116
H11	4.0855	2.7080	2.0731	2.7224	1.0804	2.1716	4.7623	4.6008	4.2551	1.7525		2.5160	2.5116	3.0635
H12	5.7113	4.5395	3.3456	4.8753	2.1448	1.0845	6.6097	5.8231	5.8231	2.5160	2.5160		1.7595	1.7595
H13	4.7938	3.9354	2.6420	4.6121	2.1534	1.0824	5.7834	4.9450	4.6245	3.0635	2.5116	1.7595		1.7557
H14	4.7938	3.9354	2.6420	4.6121	2.1534	1.0824	5.7834	4.6245	4.9450	2.5116	3.0635	1.7595	1.7557

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	112.036	C1	C2	O4	125.565
C2	C1	H7	109.868	C2	C1	H8	109.594
C2	C1	H9	109.594	C2	O3	C5	120.190
O3	C2	O4	122.399	O3	C5	C6	106.958
O3	C5	H10	108.399	O3	C5	H11	108.399
C5	C6	H12	109.856	C5	C6	H13	110.673
C5	C6	H14	110.673	C6	C5	H10	112.271
C6	C5	H11	112.271	H7	C1	H8	110.031
H7	C1	H9	110.031	H8	C1	H9	107.690
H10	C5	H11	108.403	H12	C6	H13	108.588
H12	C6	H14	108.588	H13	C6	H14	108.401

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

using model chemistry: HF/SDD

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	-0.648
2	C	0.598
3	O	-0.516
4	O	-0.432
5	C	-0.034
6	C	-0.558
7	H	0.217
8	H	0.215
9	H	0.215
10	H	0.193
11	H	0.193
12	H	0.173
13	H	0.192
14	H	0.192

	x	y	z	Total
	0.298	2.389	0.000	2.408
CHELPG
AIM
ESP

	x	y	z
x	7.312	0.371	0.000
y	0.371	7.010	0.000
z	0.000	0.000	5.226

<r²>	204.862
(<r²>)^1/2	14.313

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

using model chemistry: HF/SDD

States and conformations

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