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	hartrees
Energy at 0K	-305.982820
Energy at 298.15K
HF Energy	-305.982820
Nuclear repulsion energy	245.864880

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'	3301	2999	12.91	61.70	0.66	0.79
2	A'	3242	2946	49.35	61.00	0.64	0.78
3	A'	3214	2921	12.24	114.72	0.13	0.23
4	A'	3196	2904	4.41	140.78	0.01	0.02
5	A'	3176	2886	22.45	133.52	0.01	0.02
6	A'	1977	1796	381.44	4.63	0.55	0.71
7	A'	1652	1501	5.04	2.95	0.72	0.84
8	A'	1618	1470	3.28	11.66	0.72	0.84
9	A'	1590	1445	14.15	7.67	0.74	0.85
10	A'	1571	1427	2.95	2.71	0.37	0.54
11	A'	1540	1399	96.45	1.14	0.73	0.84
12	A'	1520	1381	9.33	0.82	0.69	0.81
13	A'	1410	1281	535.91	0.66	0.75	0.86
14	A'	1239	1126	36.27	8.02	0.14	0.25
15	A'	1179	1072	95.65	3.03	0.60	0.75
16	A'	1098	997	3.58	3.28	0.24	0.39
17	A'	1019	926	4.68	2.32	0.38	0.55
18	A'	946	860	13.83	7.71	0.33	0.49
19	A'	690	627	11.01	7.76	0.30	0.46
20	A'	463	421	1.26	0.28	0.69	0.82
21	A'	397	361	10.55	2.38	0.27	0.42
22	A'	206	187	6.50	0.26	0.65	0.79
23	A"	3268	2969	63.05	4.04	0.75	0.86
24	A"	3258	2961	10.56	53.96	0.75	0.86
25	A"	3239	2943	3.38	99.05	0.75	0.86
26	A"	1604	1458	5.97	9.62	0.75	0.86
27	A"	1598	1452	7.61	8.98	0.75	0.86
28	A"	1418	1288	2.01	8.94	0.75	0.86
29	A"	1290	1172	5.17	0.43	0.75	0.86
30	A"	1173	1066	8.62	0.53	0.75	0.86
31	A"	877	797	0.00	0.20	0.75	0.86
32	A"	665	604	13.39	1.51	0.75	0.86
33	A"	283	257	1.20	0.07	0.75	0.86
34	A"	156	142	6.00	0.01	0.75	0.86
35	A"	87	79	0.06	0.25	0.75	0.86
36	A"	73	66	0.90	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.294	-0.016	0.000
C2	-0.886	-0.541	0.000
O3	0.000	0.442	0.000
O4	-0.590	-1.687	0.000
C5	1.381	0.095	0.000
C6	2.178	1.379	0.000
H7	-2.987	-0.843	0.000
H8	-2.452	0.603	0.875
H9	-2.452	0.603	-0.875
H10	1.594	-0.504	0.875
H11	1.594	-0.504	-0.875
H12	3.238	1.150	0.000
H13	1.955	1.972	-0.879
H14	1.955	1.972	0.879

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5032	2.3397	2.3872	3.6769	4.6851	1.0788	1.0830	1.0830	4.0152	4.0152	5.6539	4.7735	4.7735
C2	1.5032		1.3230	1.1838	2.3542	3.6158	2.1232	2.1271	2.1271	2.6296	2.6296	4.4569	3.8935	3.8935
O3	2.3397	1.3230		2.2087	1.4236	2.3713	3.2519	2.6081	2.6081	2.0495	2.0495	3.3145	2.6340	2.6340
O4	2.3872	1.1838	2.2087		2.6566	4.1304	2.5421	3.0780	3.0780	2.6323	2.6323	4.7640	4.5427	4.5427
C5	3.6769	2.3542	1.4236	2.6566		1.5114	4.4678	3.9637	3.9637	1.0817	1.0817	2.1357	2.1506	2.1506
C6	4.6851	3.6158	2.3713	4.1304	1.5114		5.6232	4.7753	4.7753	2.1576	2.1576	1.0845	1.0834	1.0834
H7	1.0788	2.1232	3.2519	2.5421	4.4678	5.6232		1.7725	1.7725	4.6761	4.6761	6.5365	5.7556	5.7556
H8	1.0830	2.1271	2.6081	3.0780	3.9637	4.7753	1.7725		1.7501	4.1942	4.5445	5.7825	4.9371	4.6149
H9	1.0830	2.1271	2.6081	3.0780	3.9637	4.7753	1.7725	1.7501		4.5445	4.1942	5.7825	4.6149	4.9371
H10	4.0152	2.6296	2.0495	2.6323	1.0817	2.1576	4.6761	4.1942	4.5445		1.7491	2.4910	3.0560	2.5027
H11	4.0152	2.6296	2.0495	2.6323	1.0817	2.1576	4.6761	4.5445	4.1942	1.7491		2.4910	2.5027	3.0560
H12	5.6539	4.4569	3.3145	4.7640	2.1357	1.0845	6.5365	5.7825	5.7825	2.4910	2.4910		1.7589	1.7589
H13	4.7735	3.8935	2.6340	4.5427	2.1506	1.0834	5.7556	4.9371	4.6149	3.0560	2.5027	1.7589		1.7583
H14	4.7735	3.8935	2.6340	4.5427	2.1506	1.0834	5.7556	4.6149	4.9371	2.5027	3.0560	1.7589	1.7583

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.603	C1	C2	O4	124.933
C2	C1	H7	109.532	C2	C1	H8	109.598
C2	C1	H9	109.598	C2	O3	C5	117.948
O3	C2	O4	123.463	O3	C5	C6	107.748
O3	C5	H10	109.025	O3	C5	H11	109.025
C5	C6	H12	109.617	C5	C6	H13	110.873
C5	C6	H14	110.873	C6	C5	H10	111.545
C6	C5	H11	111.545	H7	C1	H8	110.147
H7	C1	H9	110.147	H8	C1	H9	107.796
H10	C5	H11	107.905	H12	C6	H13	108.460
H12	C6	H14	108.460	H13	C6	H14	108.487

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

using model chemistry: HF/TZVP

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	-0.313
2	C	0.436
3	O	-0.279
4	O	-0.436
5	C	0.046
6	C	-0.222
7	H	0.123
8	H	0.110
9	H	0.110
10	H	0.087
11	H	0.087
12	H	0.081
13	H	0.086
14	H	0.086

	x	y	z	Total
	0.236	2.200	0.000	2.213
CHELPG
AIM
ESP

	x	y	z
x	8.158	0.345	0.000
y	0.345	7.628	0.000
z	0.000	0.000	6.084

<r²>	199.206
(<r²>)^1/2	14.114

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

using model chemistry: HF/TZVP

States and conformations

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