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	hartrees
Energy at 0K	-307.679441
Energy at 298.15K
HF Energy	-307.679441
Nuclear repulsion energy	244.525204

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'	3205	3033	3.39	54.35	0.68	0.81
2	A'	3158	2988	16.24	63.43	0.70	0.82
3	A'	3093	2927	1.44	121.17	0.00	0.00
4	A'	3089	2923	12.43	97.17	0.07	0.14
5	A'	3081	2915	11.61	159.23	0.00	0.01
6	A'	1858	1758	303.91	5.10	0.32	0.48
7	A'	1532	1450	6.51	1.76	0.75	0.85
8	A'	1507	1426	3.53	12.25	0.74	0.85
9	A'	1481	1401	13.72	7.69	0.69	0.82
10	A'	1447	1369	7.04	2.41	0.64	0.78
11	A'	1415	1339	87.14	0.72	0.75	0.86
12	A'	1400	1324	22.61	1.59	0.75	0.85
13	A'	1306	1236	431.20	0.24	0.49	0.66
14	A'	1156	1094	22.37	7.78	0.12	0.21
15	A'	1111	1051	80.29	2.81	0.69	0.82
16	A'	1025	970	7.77	1.53	0.20	0.33
17	A'	973	921	5.42	2.30	0.21	0.34
18	A'	887	839	10.63	6.77	0.30	0.47
19	A'	654	619	7.79	7.64	0.31	0.48
20	A'	437	413	0.85	0.25	0.69	0.82
21	A'	381	360	9.46	2.85	0.29	0.45
22	A'	200	190	5.39	0.32	0.66	0.79
23	A"	3164	2994	26.30	26.89	0.75	0.86
24	A"	3164	2994	0.64	40.34	0.75	0.86
25	A"	3130	2962	6.16	71.16	0.75	0.86
26	A"	1494	1413	7.73	9.46	0.75	0.86
27	A"	1484	1404	9.87	7.91	0.75	0.86
28	A"	1315	1244	1.44	9.18	0.75	0.86
29	A"	1189	1125	4.45	0.66	0.75	0.86
30	A"	1075	1017	6.64	0.25	0.75	0.86
31	A"	819	775	0.46	0.15	0.75	0.86
32	A"	610	577	6.64	1.36	0.75	0.86
33	A"	263	249	1.22	0.06	0.75	0.86
34	A"	154	146	5.23	0.02	0.75	0.86
35	A"	76	72	0.26	0.35	0.75	0.86
36	A"	46	44	0.57	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.306	0.019	0.000
C2	-0.903	-0.519	0.000
O3	0.000	0.474	0.000
O4	-0.601	-1.682	0.000
C5	1.378	0.069	0.000
C6	2.217	1.325	0.000
H7	-3.009	-0.809	0.000
H8	-2.458	0.644	0.880
H9	-2.458	0.644	-0.880
H10	1.563	-0.547	0.881
H11	1.563	-0.547	-0.881
H12	3.275	1.062	0.000
H13	2.009	1.926	-0.885
H14	2.009	1.926	0.885

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5026	2.3507	2.4084	3.6845	4.7078	1.0856	1.0897	1.0897	4.0081	4.0081	5.6782	4.7999	4.7999
C2	1.5026		1.3429	1.2009	2.3559	3.6244	2.1252	2.1320	2.1320	2.6188	2.6188	4.4680	3.9043	3.9043
O3	2.3507	1.3429		2.2380	1.4363	2.3744	3.2709	2.6166	2.6166	2.0645	2.0645	3.3276	2.6316	2.6316
O4	2.4084	1.2009	2.2380		2.6419	4.1201	2.5614	3.1036	3.1036	2.5966	2.5966	4.7489	4.5394	4.5394
C5	3.6845	2.3559	1.4363	2.6419		1.5100	4.4736	3.9777	3.9777	1.0910	1.0910	2.1416	2.1514	2.1514
C6	4.7078	3.6244	2.3744	4.1201	1.5100		5.6443	4.8060	4.8060	2.1699	2.1699	1.0903	1.0897	1.0897
H7	1.0856	2.1252	3.2709	2.5614	4.4736	5.6443		1.7849	1.7849	4.6629	4.6629	6.5567	5.7825	5.7825
H8	1.0897	2.1320	2.6166	3.1036	3.9777	4.8060	1.7849		1.7596	4.1939	4.5485	5.8160	4.9715	4.6478
H9	1.0897	2.1320	2.6166	3.1036	3.9777	4.8060	1.7849	1.7596		4.5485	4.1939	5.8160	4.6478	4.9715
H10	4.0081	2.6188	2.0645	2.5966	1.0910	2.1699	4.6629	4.1939	4.5485		1.7618	2.5101	3.0714	2.5133
H11	4.0081	2.6188	2.0645	2.5966	1.0910	2.1699	4.6629	4.5485	4.1939	1.7618		2.5101	2.5133	3.0714
H12	5.6782	4.4680	3.3276	4.7489	2.1416	1.0903	6.5567	5.8160	5.8160	2.5101	2.5101		1.7697	1.7697
H13	4.7999	3.9043	2.6316	4.5394	2.1514	1.0897	5.7825	4.9715	4.6478	3.0714	2.5133	1.7697		1.7693
H14	4.7999	3.9043	2.6316	4.5394	2.1514	1.0897	5.7825	4.6478	4.9715	2.5133	3.0714	1.7697	1.7693

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.276	C1	C2	O4	125.592
C2	C1	H7	109.333	C2	C1	H8	109.626
C2	C1	H9	109.626	C2	O3	C5	115.885
O3	C2	O4	123.132	O3	C5	C6	107.369
O3	C5	H10	108.779	O3	C5	H11	108.779
C5	C6	H12	109.843	C5	C6	H13	110.655
C5	C6	H14	110.655	C6	C5	H10	112.072
C6	C5	H11	112.072	H7	C1	H8	110.279
H7	C1	H9	110.279	H8	C1	H9	107.675
H10	C5	H11	107.690	H12	C6	H13	108.538
H12	C6	H14	108.538	H13	C6	H14	108.549

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

using model chemistry: M06-2X/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	-0.462
2	C	0.358
3	O	-0.243
4	O	-0.366
5	C	-0.108
6	C	-0.387
7	H	0.167
8	H	0.161
9	H	0.161
10	H	0.150
11	H	0.150
12	H	0.134
13	H	0.142
14	H	0.142

	x	y	z	Total
	0.248	2.004	0.000	2.020
CHELPG
AIM
ESP

	x	y	z
x	9.040	0.468	0.000
y	0.468	8.179	0.000
z	0.000	0.000	6.390

<r²>	200.142
(<r²>)^1/2	14.147

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

using model chemistry: M06-2X/TZVP

States and conformations

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