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	hartrees
Energy at 0K	-305.663901
Energy at 298.15K
HF Energy	-305.663901
Nuclear repulsion energy	241.760556

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'	3211	3084	4.03	63.22	0.68	0.81
2	A'	3163	3038	15.85	67.33	0.72	0.84
3	A'	3095	2972	1.93	56.02	0.00	0.00
4	A'	3093	2971	9.12	128.69	0.07	0.13
5	A'	3084	2962	10.67	95.48	0.02	0.03
6	A'	1800	1728	152.91	1.83	0.48	0.64
7	A'	1573	1511	9.28	0.98	0.72	0.84
8	A'	1561	1499	4.73	30.06	0.75	0.86
9	A'	1524	1464	19.60	19.22	0.74	0.85
10	A'	1461	1403	14.11	5.76	0.67	0.80
11	A'	1439	1382	49.80	5.22	0.68	0.81
12	A'	1416	1360	0.76	4.41	0.74	0.85
13	A'	1267	1217	406.11	0.66	0.37	0.54
14	A'	1155	1109	12.75	6.20	0.15	0.26
15	A'	1081	1038	107.82	2.71	0.65	0.79
16	A'	1032	991	2.71	2.00	0.45	0.62
17	A'	947	910	2.43	1.42	0.46	0.63
18	A'	849	815	7.69	13.67	0.28	0.43
19	A'	637	612	6.12	9.16	0.34	0.51
20	A'	410	393	0.59	0.29	0.59	0.74
21	A'	360	346	13.29	2.59	0.37	0.54
22	A'	186	179	5.37	0.30	0.68	0.81
23	A"	3174	3048	24.14	19.18	0.75	0.86
24	A"	3163	3037	1.74	54.81	0.75	0.86
25	A"	3135	3011	7.71	79.80	0.75	0.86
26	A"	1549	1488	8.94	23.88	0.75	0.86
27	A"	1537	1476	12.72	21.04	0.75	0.86
28	A"	1315	1263	0.07	12.76	0.75	0.86
29	A"	1192	1145	5.80	4.07	0.75	0.86
30	A"	1101	1058	12.62	0.38	0.75	0.86
31	A"	843	810	2.83	0.11	0.75	0.86
32	A"	605	581	3.81	1.42	0.75	0.86
33	A"	259	249	1.77	0.00	0.75	0.86
34	A"	155	149	5.77	0.01	0.75	0.86
35	A"	76	73	1.26	0.12	0.75	0.86
36	A"	35	34	0.32	0.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.314	0.065	0.000
C2	-0.930	-0.524	0.000
O3	0.000	0.488	0.000
O4	-0.618	-1.707	0.000
C5	1.406	0.041	0.000
C6	2.236	1.312	0.000
H7	-3.052	-0.738	0.000
H8	-2.442	0.699	0.884
H9	-2.442	0.699	-0.884
H10	1.586	-0.576	0.886
H11	1.586	-0.576	-0.886
H12	3.304	1.069	0.000
H13	2.006	1.909	-0.888
H14	2.006	1.909	0.888

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5048	2.3525	2.4533	3.7201	4.7180	1.0900	1.0948	1.0948	4.0510	4.0510	5.7069	4.7808	4.7808
C2	1.5048		1.3739	1.2235	2.4028	3.6596	2.1330	2.1359	2.1359	2.6678	2.6678	4.5230	3.9150	3.9150
O3	2.3525	1.3739		2.2801	1.4748	2.3832	3.2886	2.6051	2.6051	2.1054	2.1054	3.3543	2.6141	2.6141
O4	2.4533	1.2235	2.2801		2.6742	4.1546	2.6202	3.1457	3.1457	2.6309	2.6309	4.8045	4.5551	4.5551
C5	3.7201	2.4028	1.4748	2.6742		1.5181	4.5251	4.0018	4.0018	1.0947	1.0947	2.1582	2.1532	2.1532
C6	4.7180	3.6596	2.3832	4.1546	1.5181		5.6712	4.7996	4.7996	2.1847	2.1847	1.0952	1.0941	1.0941
H7	1.0900	2.1330	3.2886	2.6202	4.5251	5.6712		1.7933	1.7933	4.7249	4.7249	6.6072	5.7773	5.7773
H8	1.0948	2.1359	2.6051	3.1457	4.0018	4.7996	1.7933		1.7671	4.2249	4.5804	5.8245	4.9383	4.6096
H9	1.0948	2.1359	2.6051	3.1457	4.0018	4.7996	1.7933	1.7671		4.5804	4.2249	5.8245	4.6096	4.9383
H10	4.0510	2.6678	2.1054	2.6309	1.0947	2.1847	4.7249	4.2249	4.5804		1.7713	2.5375	3.0817	2.5200
H11	4.0510	2.6678	2.1054	2.6309	1.0947	2.1847	4.7249	4.5804	4.2249	1.7713		2.5375	2.5200	3.0817
H12	5.7069	4.5230	3.3543	4.8045	2.1582	1.0952	6.6072	5.8245	5.8245	2.5375	2.5375		1.7824	1.7824
H13	4.7808	3.9150	2.6141	4.5551	2.1532	1.0941	5.7773	4.9383	4.6096	3.0817	2.5200	1.7824		1.7763
H14	4.7808	3.9150	2.6141	4.5551	2.1532	1.0941	5.7773	4.6096	4.9383	2.5200	3.0817	1.7824	1.7763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.530	C1	C2	O4	127.814
C2	C1	H7	109.541	C2	C1	H8	109.488
C2	C1	H9	109.488	C2	O3	C5	114.964
O3	C2	O4	122.657	O3	C5	C6	105.537
O3	C5	H10	109.150	O3	C5	H11	109.150
C5	C6	H12	110.298	C5	C6	H13	109.972
C5	C6	H14	109.972	C6	C5	H10	112.458
C6	C5	H11	112.458	H7	C1	H8	110.335
H7	C1	H9	110.335	H8	C1	H9	107.624
H10	C5	H11	108.003	H12	C6	H13	109.008
H12	C6	H14	109.008	H13	C6	H14	108.547

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

using model chemistry: PBE1PBE/3-21G

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	-0.710
2	C	0.656
3	O	-0.523
4	O	-0.497
5	C	-0.202
6	C	-0.658
7	H	0.251
8	H	0.259
9	H	0.259
10	H	0.239
11	H	0.239
12	H	0.220
13	H	0.235
14	H	0.235

	x	y	z	Total
	0.277	1.731	0.000	1.753
CHELPG
AIM
ESP

	x	y	z
x	8.047	0.473	0.000
y	0.473	6.771	0.000
z	0.000	0.000	5.071

<r²>	202.385
(<r²>)^1/2	14.226

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

using model chemistry: PBE1PBE/3-21G

States and conformations

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