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	hartrees
Energy at 0K	-307.373651
Energy at 298.15K
HF Energy	-307.373651
Nuclear repulsion energy	244.108058

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'	3212	3089	3.34	67.75	0.70	0.83
2	A'	3161	3040	16.25	82.19	0.71	0.83
3	A'	3081	2963	2.17	121.79	0.00	0.01
4	A'	3073	2955	14.42	160.69	0.04	0.08
5	A'	3068	2950	17.21	85.71	0.01	0.02
6	A'	1861	1789	249.90	2.96	0.40	0.57
7	A'	1495	1438	6.33	1.67	0.74	0.85
8	A'	1471	1415	2.34	18.09	0.75	0.86
9	A'	1439	1384	18.12	11.49	0.70	0.82
10	A'	1422	1368	13.58	4.43	0.74	0.85
11	A'	1387	1334	127.59	2.38	0.75	0.85
12	A'	1361	1309	28.38	1.57	0.61	0.76
13	A'	1291	1242	353.29	0.63	0.51	0.67
14	A'	1143	1099	14.81	6.48	0.14	0.25
15	A'	1107	1064	82.61	2.49	0.75	0.86
16	A'	1005	966	9.71	0.84	0.22	0.36
17	A'	974	937	3.92	2.37	0.12	0.22
18	A'	874	841	6.53	6.69	0.32	0.49
19	A'	649	624	7.48	7.22	0.33	0.49
20	A'	427	410	0.75	0.29	0.64	0.78
21	A'	373	359	10.20	2.65	0.33	0.49
22	A'	195	188	4.65	0.37	0.67	0.80
23	A"	3166	3044	3.16	65.29	0.75	0.86
24	A"	3163	3041	24.23	30.41	0.75	0.86
25	A"	3120	3000	11.75	86.72	0.75	0.86
26	A"	1455	1399	7.08	14.56	0.75	0.86
27	A"	1444	1389	9.42	12.19	0.75	0.86
28	A"	1284	1234	1.01	7.09	0.75	0.86
29	A"	1168	1123	4.71	0.90	0.75	0.86
30	A"	1051	1011	8.13	0.04	0.75	0.86
31	A"	804	773	1.37	0.17	0.75	0.86
32	A"	607	583	3.85	0.86	0.75	0.86
33	A"	269	259	1.01	0.02	0.75	0.86
34	A"	155	149	3.88	0.04	0.75	0.86
35	A"	60	58	0.03	0.19	0.75	0.86
36	A"	45	43	1.08	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.303	0.034	0.000
C2	-0.906	-0.513	0.000
O3	0.000	0.482	0.000
O4	-0.608	-1.682	0.000
C5	1.372	0.063	0.000
C6	2.227	1.304	0.000
H7	-3.021	-0.793	0.000
H8	-2.457	0.669	0.885
H9	-2.457	0.669	-0.885
H10	1.553	-0.567	0.886
H11	1.553	-0.567	-0.886
H12	3.292	1.027	0.000
H13	2.030	1.918	-0.891
H14	2.030	1.918	0.891

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5011	2.3466	2.4129	3.6751	4.7051	1.0951	1.0997	1.0997	4.0024	4.0024	5.6828	4.8084	4.8084
C2	1.5011		1.3457	1.2064	2.3489	3.6216	2.1337	2.1416	2.1416	2.6140	2.6140	4.4714	3.9144	3.9144
O3	2.3466	1.3457		2.2479	1.4342	2.3739	3.2790	2.6181	2.6181	2.0729	2.0729	3.3368	2.6413	2.6413
O4	2.4129	1.2064	2.2479		2.6384	4.1172	2.5719	3.1193	3.1193	2.5878	2.5878	4.7484	4.5509	4.5509
C5	3.6751	2.3489	1.4342	2.6384		1.5074	4.4750	3.9759	3.9759	1.1016	1.1016	2.1490	2.1609	2.1609
C6	4.7051	3.6216	2.3739	4.1172	1.5074		5.6514	4.8090	4.8090	2.1766	2.1766	1.1001	1.1001	1.1001
H7	1.0951	2.1337	3.2790	2.5719	4.4750	5.6514		1.7995	1.7995	4.6645	4.6645	6.5701	5.8013	5.8013
H8	1.0997	2.1416	2.6181	3.1193	3.9759	4.8090	1.7995		1.7697	4.1962	4.5544	5.8276	4.9847	4.6575
H9	1.0997	2.1416	2.6181	3.1193	3.9759	4.8090	1.7995	1.7697		4.5544	4.1962	5.8276	4.6575	4.9847
H10	4.0024	2.6140	2.0729	2.5878	1.1016	2.1766	4.6645	4.1962	4.5544		1.7711	2.5197	3.0916	2.5301
H11	4.0024	2.6140	2.0729	2.5878	1.1016	2.1766	4.6645	4.5544	4.1962	1.7711		2.5197	2.5301	3.0916
H12	5.6828	4.4714	3.3368	4.7484	2.1490	1.1001	6.5701	5.8276	5.8276	2.5197	2.5197		1.7832	1.7832
H13	4.8084	3.9144	2.6413	4.5509	2.1609	1.1001	5.8013	4.9847	4.6575	3.0916	2.5301	1.7832		1.7824
H14	4.8084	3.9144	2.6413	4.5509	2.1609	1.1001	5.8013	4.6575	4.9847	2.5301	3.0916	1.7832	1.7824

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.916	C1	C2	O4	125.696
C2	C1	H7	109.547	C2	C1	H8	109.902
C2	C1	H9	109.902	C2	O3	C5	115.302
O3	C2	O4	123.388	O3	C5	C6	107.581
O3	C5	H10	108.954	O3	C5	H11	108.954
C5	C6	H12	110.026	C5	C6	H13	110.969
C5	C6	H14	110.969	C6	C5	H10	112.145
C6	C5	H11	112.145	H7	C1	H8	110.153
H7	C1	H9	110.153	H8	C1	H9	107.154
H10	C5	H11	106.997	H12	C6	H13	108.285
H12	C6	H14	108.285	H13	C6	H14	108.215

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

using model chemistry: PBE1PBE/cc-pVDZ

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	-0.052
2	C	0.150
3	O	-0.285
4	O	-0.264
5	C	0.059
6	C	-0.092
7	H	0.068
8	H	0.075
9	H	0.075
10	H	0.053
11	H	0.053
12	H	0.049
13	H	0.056
14	H	0.056

	x	y	z	Total
	0.231	1.879	0.000	1.893
CHELPG
AIM
ESP

	x	y	z
x	8.902	0.483	0.000
y	0.483	7.508	0.000
z	0.000	0.000	5.834

<r²>	199.877
(<r²>)^1/2	14.138

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

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

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