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	hartrees
Energy at 0K	-307.639336
Energy at 298.15K
HF Energy	-307.639336
Nuclear repulsion energy	244.170917

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'	3218	3062	5.26	64.16	0.69	0.82
2	A'	3169	3015	19.83	73.71	0.71	0.83
3	A'	3094	2944	3.08	94.94	0.00	0.01
4	A'	3091	2941	15.47	104.81	0.07	0.14
5	A'	3083	2933	14.84	116.37	0.01	0.01
6	A'	1867	1776	240.07	3.20	0.35	0.52
7	A'	1535	1461	6.08	1.15	0.71	0.83
8	A'	1514	1441	2.09	22.30	0.75	0.86
9	A'	1485	1413	13.12	14.31	0.73	0.84
10	A'	1447	1377	8.67	4.92	0.73	0.85
11	A'	1419	1350	94.42	3.30	0.74	0.85
12	A'	1396	1328	15.43	3.08	0.61	0.76
13	A'	1309	1245	394.82	0.38	0.26	0.41
14	A'	1154	1098	21.29	6.36	0.16	0.27
15	A'	1107	1053	77.73	2.74	0.75	0.86
16	A'	1021	971	5.40	1.13	0.21	0.35
17	A'	971	924	3.80	2.10	0.19	0.32
18	A'	880	837	6.76	8.41	0.34	0.51
19	A'	649	618	7.07	7.42	0.33	0.49
20	A'	430	409	0.91	0.34	0.69	0.82
21	A'	372	354	10.31	2.51	0.32	0.48
22	A'	194	185	5.35	0.29	0.66	0.80
23	A"	3175	3021	30.40	29.39	0.75	0.86
24	A"	3172	3018	3.42	55.86	0.75	0.86
25	A"	3136	2984	10.28	78.71	0.75	0.86
26	A"	1502	1429	6.24	18.75	0.75	0.86
27	A"	1491	1419	9.01	15.67	0.75	0.86
28	A"	1305	1242	0.68	10.88	0.75	0.86
29	A"	1190	1132	4.81	1.27	0.75	0.86
30	A"	1069	1017	8.50	0.58	0.75	0.86
31	A"	813	774	1.09	0.19	0.75	0.86
32	A"	609	579	5.07	1.32	0.75	0.86
33	A"	269	256	1.04	0.01	0.75	0.86
34	A"	157	149	4.33	0.01	0.75	0.86
35	A"	61	58	0.01	0.33	0.75	0.86
36	A"	48	46	0.96	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.305	0.033	0.000
C2	-0.905	-0.515	0.000
O3	0.000	0.480	0.000
O4	-0.608	-1.686	0.000
C5	1.374	0.064	0.000
C6	2.227	1.310	0.000
H7	-3.016	-0.791	0.000
H8	-2.461	0.661	0.880
H9	-2.461	0.661	-0.880
H10	1.556	-0.558	0.880
H11	1.556	-0.558	-0.880
H12	3.285	1.037	0.000
H13	2.029	1.918	-0.885
H14	2.029	1.918	0.885

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5034	2.3478	2.4146	3.6791	4.7082	1.0877	1.0921	1.0921	4.0042	4.0042	5.6790	4.8086	4.8086
C2	1.5034		1.3447	1.2076	2.3513	3.6246	2.1288	2.1394	2.1394	2.6143	2.6143	4.4677	3.9131	3.9131
O3	2.3478	1.3447		2.2493	1.4357	2.3765	3.2723	2.6194	2.6194	2.0677	2.0677	3.3316	2.6402	2.6402
O4	2.4146	1.2076	2.2493		2.6442	4.1247	2.5682	3.1161	3.1161	2.5947	2.5947	4.7508	4.5529	4.5529
C5	3.6791	2.3513	1.4357	2.6442		1.5099	4.4722	3.9794	3.9794	1.0934	1.0934	2.1441	2.1566	2.1566
C6	4.7082	3.6246	2.3765	4.1247	1.5099		5.6476	4.8132	4.8132	2.1715	2.1715	1.0925	1.0920	1.0920
H7	1.0877	2.1288	3.2723	2.5682	4.4722	5.6476		1.7856	1.7856	4.6618	4.6618	6.5600	5.7942	5.7942
H8	1.0921	2.1394	2.6194	3.1161	3.9794	4.8132	1.7856		1.7593	4.1980	4.5520	5.8244	4.9855	4.6626
H9	1.0921	2.1394	2.6194	3.1161	3.9794	4.8132	1.7856	1.7593		4.5520	4.1980	5.8244	4.6626	4.9855
H10	4.0042	2.6143	2.0677	2.5947	1.0934	2.1715	4.6618	4.1980	4.5520		1.7607	2.5115	3.0781	2.5213
H11	4.0042	2.6143	2.0677	2.5947	1.0934	2.1715	4.6618	4.5520	4.1980	1.7607		2.5115	2.5213	3.0781
H12	5.6790	4.4677	3.3316	4.7508	2.1441	1.0925	6.5600	5.8244	5.8244	2.5115	2.5115		1.7709	1.7709
H13	4.8086	3.9131	2.6402	4.5529	2.1566	1.0920	5.7942	4.9855	4.6626	3.0781	2.5213	1.7709		1.7706
H14	4.8086	3.9131	2.6402	4.5529	2.1566	1.0920	5.7942	4.6626	4.9855	2.5213	3.0781	1.7709	1.7706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.922	C1	C2	O4	125.569
C2	C1	H7	109.441	C2	C1	H8	110.023
C2	C1	H9	110.023	C2	O3	C5	115.452
O3	C2	O4	123.509	O3	C5	C6	107.544
O3	C5	H10	108.930	O3	C5	H11	108.930
C5	C6	H12	109.911	C5	C6	H13	110.943
C5	C6	H14	110.943	C6	C5	H10	112.063
C6	C5	H11	112.063	H7	C1	H8	110.006
H7	C1	H9	110.006	H8	C1	H9	107.318
H10	C5	H11	107.246	H12	C6	H13	108.315
H12	C6	H14	108.315	H13	C6	H14	108.328

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

using model chemistry: mPW1PW91/6-31G**

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	-0.469
2	C	0.602
3	O	-0.470
4	O	-0.479
5	C	-0.004
6	C	-0.421
7	H	0.170
8	H	0.169
9	H	0.169
10	H	0.148
11	H	0.148
12	H	0.140
13	H	0.149
14	H	0.149

	x	y	z	Total
	0.278	1.957	0.000	1.976
CHELPG
AIM
ESP

	x	y	z
x	8.499	0.466	0.000
y	0.466	7.324	0.000
z	0.000	0.000	5.660

<r²>	199.830
(<r²>)^1/2	14.136

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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