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	hartrees
Energy at 0K	-307.331461
Energy at 298.15K
HF Energy	-307.331461
Nuclear repulsion energy	241.765617

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'	3125	3073	6.25	67.84	0.67	0.80
2	A'	3077	3026	20.41	80.41	0.70	0.83
3	A'	3007	2957	3.11	110.81	0.01	0.01
4	A'	2998	2949	17.69	70.44	0.02	0.04
5	A'	2996	2947	15.23	142.25	0.04	0.08
6	A'	1778	1749	200.48	3.19	0.26	0.41
7	A'	1496	1471	5.60	1.61	0.67	0.80
8	A'	1478	1453	2.57	24.18	0.75	0.86
9	A'	1453	1429	13.27	15.75	0.71	0.83
10	A'	1398	1375	6.03	9.32	0.66	0.80
11	A'	1371	1348	44.41	3.50	0.66	0.80
12	A'	1353	1331	9.70	5.12	0.66	0.79
13	A'	1237	1216	366.62	0.57	0.04	0.08
14	A'	1115	1097	11.99	5.57	0.18	0.31
15	A'	1051	1033	101.67	2.52	0.68	0.81
16	A'	987	971	10.65	1.01	0.21	0.34
17	A'	932	916	6.27	2.00	0.16	0.28
18	A'	840	826	6.56	9.42	0.34	0.50
19	A'	623	613	4.44	8.01	0.33	0.50
20	A'	416	409	0.72	0.46	0.65	0.79
21	A'	359	353	9.15	3.13	0.32	0.49
22	A'	188	185	4.72	0.31	0.65	0.79
23	A"	3082	3031	29.91	32.49	0.75	0.86
24	A"	3075	3025	4.72	60.62	0.75	0.86
25	A"	3036	2986	12.76	77.07	0.75	0.86
26	A"	1469	1445	6.32	20.64	0.75	0.86
27	A"	1457	1433	9.11	17.30	0.75	0.86
28	A"	1260	1240	0.31	12.05	0.75	0.86
29	A"	1151	1132	4.14	1.97	0.75	0.86
30	A"	1033	1016	6.95	0.66	0.75	0.86
31	A"	791	778	1.41	0.20	0.75	0.86
32	A"	582	573	3.08	1.37	0.75	0.86
33	A"	264	259	0.93	0.01	0.75	0.86
34	A"	154	152	3.76	0.02	0.75	0.86
35	A"	54	53	0.19	0.36	0.75	0.86
36	A"	20	20	0.83	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.323	0.044	0.000
C2	-0.916	-0.518	0.000
O3	0.000	0.494	0.000
O4	-0.619	-1.703	0.000
C5	1.386	0.061	0.000
C6	2.253	1.308	0.000
H7	-3.045	-0.784	0.000
H8	-2.482	0.679	0.887
H9	-2.482	0.679	-0.887
H10	1.563	-0.570	0.889
H11	1.563	-0.570	-0.889
H12	3.319	1.023	0.000
H13	2.059	1.924	-0.894
H14	2.059	1.924	0.894

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5149	2.3662	2.4397	3.7094	4.7473	1.0981	1.1028	1.1028	4.0330	4.0330	5.7260	4.8518	4.8518
C2	1.5149		1.3644	1.2215	2.3738	3.6570	2.1457	2.1614	2.1614	2.6337	2.6337	4.5062	3.9513	3.9513
O3	2.3662	1.3644		2.2817	1.4523	2.3955	3.3021	2.6426	2.6426	2.0888	2.0888	3.3605	2.6619	2.6619
O4	2.4397	1.2215	2.2817		2.6704	4.1607	2.5941	3.1510	3.1510	2.6139	2.6139	4.7892	4.5962	4.5962
C5	3.7094	2.3738	1.4523	2.6704		1.5187	4.5111	4.0168	4.0168	1.1041	1.1041	2.1587	2.1733	2.1733
C6	4.7473	3.6570	2.3955	4.1607	1.5187		5.6958	4.8584	4.8584	2.1894	2.1894	1.1030	1.1025	1.1025
H7	1.0981	2.1457	3.3021	2.5941	4.5111	5.6958		1.8008	1.8008	4.6975	4.6975	6.6152	5.8469	5.8469
H8	1.1028	2.1614	2.6426	3.1510	4.0168	4.8584	1.8008		1.7748	4.2333	4.5908	5.8784	5.0348	4.7093
H9	1.1028	2.1614	2.6426	3.1510	4.0168	4.8584	1.8008	1.7748		4.5908	4.2333	5.8784	4.7093	5.0348
H10	4.0330	2.6337	2.0888	2.6139	1.1041	2.1894	4.6975	4.2333	4.5908		1.7775	2.5323	3.1055	2.5431
H11	4.0330	2.6337	2.0888	2.6139	1.1041	2.1894	4.6975	4.5908	4.2333	1.7775		2.5323	2.5431	3.1055
H12	5.7260	4.5062	3.3605	4.7892	2.1587	1.1030	6.6152	5.8784	5.8784	2.5323	2.5323		1.7875	1.7875
H13	4.8518	3.9513	2.6619	4.5962	2.1733	1.1025	5.8469	5.0348	4.7093	3.1055	2.5431	1.7875		1.7873
H14	4.8518	3.9513	2.6619	4.5962	2.1733	1.1025	5.8469	4.7093	5.0348	2.5431	3.1055	1.7875	1.7873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.427	C1	C2	O4	125.806
C2	C1	H7	109.367	C2	C1	H8	110.330
C2	C1	H9	110.330	C2	O3	C5	114.831
O3	C2	O4	123.767	O3	C5	C6	107.449
O3	C5	H10	108.829	O3	C5	H11	108.829
C5	C6	H12	109.841	C5	C6	H13	111.026
C5	C6	H14	111.026	C6	C5	H10	112.218
C6	C5	H11	112.218	H7	C1	H8	109.815
H7	C1	H9	109.815	H8	C1	H9	107.160
H10	C5	H11	107.219	H12	C6	H13	108.279
H12	C6	H14	108.279	H13	C6	H14	108.301

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.570
2	C	0.554
3	O	-0.401
4	O	-0.435
5	C	-0.083
6	C	-0.505
7	H	0.194
8	H	0.193
9	H	0.193
10	H	0.171
11	H	0.171
12	H	0.167
13	H	0.175
14	H	0.175

	x	y	z	Total
	0.325	1.879	0.000	1.907
CHELPG
AIM
ESP

	x	y	z
x	9.054	0.549	0.000
y	0.549	7.541	0.000
z	0.000	0.000	5.732

<r²>	203.194
(<r²>)^1/2	14.255

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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