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	hartrees
Energy at 0K	-307.588746
Energy at 298.15K
HF Energy	-307.215384
Nuclear repulsion energy	243.843083

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'	3189	3189	6.07	58.63	0.67	0.80
2	A'	3139	3139	21.69	67.19	0.69	0.82
3	A'	3081	3081	17.11	51.75	0.11	0.19
4	A'	3079	3079	0.52	199.18	0.01	0.01
5	A'	3066	3066	15.52	156.40	0.01	0.01
6	A'	1785	1785	243.07	5.02	0.32	0.49
7	A'	1533	1533	5.80	1.22	0.75	0.86
8	A'	1512	1512	2.99	10.10	0.75	0.86
9	A'	1485	1485	14.77	7.37	0.67	0.80
10	A'	1438	1438	5.01	1.53	0.72	0.83
11	A'	1416	1416	39.58	0.17	0.75	0.86
12	A'	1402	1402	16.80	1.21	0.68	0.81
13	A'	1273	1273	410.69	0.68	0.50	0.67
14	A'	1145	1145	9.58	7.84	0.11	0.20
15	A'	1081	1081	119.28	2.30	0.75	0.86
16	A'	1020	1020	7.38	1.76	0.18	0.30
17	A'	953	953	8.15	1.99	0.15	0.26
18	A'	863	863	10.68	8.71	0.23	0.37
19	A'	641	641	6.00	7.89	0.26	0.41
20	A'	431	431	0.83	0.29	0.68	0.81
21	A'	370	370	8.57	3.04	0.27	0.42
22	A'	195	195	5.31	0.37	0.61	0.76
23	A"	3149	3149	35.06	14.05	0.75	0.86
24	A"	3146	3146	4.09	51.15	0.75	0.86
25	A"	3120	3120	3.38	82.77	0.75	0.86
26	A"	1500	1500	6.37	7.64	0.75	0.86
27	A"	1492	1492	7.93	6.51	0.75	0.86
28	A"	1307	1307	1.14	5.51	0.75	0.86
29	A"	1190	1190	3.49	0.57	0.75	0.86
30	A"	1074	1074	4.83	0.08	0.75	0.86
31	A"	818	818	0.55	0.13	0.75	0.86
32	A"	611	611	4.74	0.86	0.75	0.86
33	A"	265	265	0.99	0.03	0.75	0.86
34	A"	154	154	4.53	0.02	0.75	0.86
35	A"	67	67	0.31	0.24	0.75	0.86
36	A"	43	43	0.40	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.308	0.029	0.000
C2	-0.909	-0.519	0.000
O3	0.000	0.479	0.000
O4	-0.612	-1.690	0.000
C5	1.384	0.067	0.000
C6	2.228	1.319	0.000
H7	-3.017	-0.791	0.000
H8	-2.460	0.654	0.878
H9	-2.460	0.654	-0.878
H10	1.564	-0.549	0.879
H11	1.564	-0.549	-0.879
H12	3.283	1.050	0.000
H13	2.028	1.922	-0.883
H14	2.028	1.922	0.883

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5032	2.3518	2.4144	3.6923	4.7163	1.0839	1.0882	1.0882	4.0131	4.0131	5.6842	4.8130	4.8130
C2	1.5032		1.3499	1.2073	2.3661	3.6356	2.1263	2.1341	2.1341	2.6248	2.6248	4.4760	3.9194	3.9194
O3	2.3518	1.3499		2.2536	1.4439	2.3811	3.2738	2.6179	2.6179	2.0682	2.0682	3.3327	2.6407	2.6407
O4	2.4144	1.2073	2.2536		2.6590	4.1375	2.5675	3.1110	3.1110	2.6099	2.6099	4.7625	4.5601	4.5601
C5	3.6923	2.3661	1.4439	2.6590		1.5099	4.4841	3.9864	3.9864	1.0885	1.0885	2.1388	2.1532	2.1532
C6	4.7163	3.6356	2.3811	4.1375	1.5099		5.6540	4.8159	4.8159	2.1684	2.1684	1.0890	1.0882	1.0882
H7	1.0839	2.1263	3.2738	2.5675	4.4841	5.6540		1.7801	1.7801	4.6717	4.6717	6.5643	5.7960	5.7960
H8	1.0882	2.1341	2.6179	3.1110	3.9864	4.8159	1.7801		1.7551	4.2007	4.5532	5.8238	4.9849	4.6636
H9	1.0882	2.1341	2.6179	3.1110	3.9864	4.8159	1.7801	1.7551		4.5532	4.2007	5.8238	4.6636	4.9849
H10	4.0131	2.6248	2.0682	2.6099	1.0885	2.1684	4.6717	4.2007	4.5532		1.7580	2.5068	3.0703	2.5143
H11	4.0131	2.6248	2.0682	2.6099	1.0885	2.1684	4.6717	4.5532	4.2007	1.7580		2.5068	2.5143	3.0703
H12	5.6842	4.4760	3.3327	4.7625	2.1388	1.0890	6.5643	5.8238	5.8238	2.5068	2.5068		1.7658	1.7658
H13	4.8130	3.9194	2.6407	4.5601	2.1532	1.0882	5.7960	4.9849	4.6636	3.0703	2.5143	1.7658		1.7662
H14	4.8130	3.9194	2.6407	4.5601	2.1532	1.0882	5.7960	4.6636	4.9849	2.5143	3.0703	1.7658	1.7662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.922	C1	C2	O4	125.587
C2	C1	H7	109.478	C2	C1	H8	109.849
C2	C1	H9	109.849	C2	O3	C5	115.718
O3	C2	O4	123.491	O3	C5	C6	107.415
O3	C5	H10	108.700	O3	C5	H11	108.700
C5	C6	H12	109.704	C5	C6	H13	110.894
C5	C6	H14	110.894	C6	C5	H10	112.112
C6	C5	H11	112.112	H7	C1	H8	110.074
H7	C1	H9	110.074	H8	C1	H9	107.494
H10	C5	H11	107.713	H12	C6	H13	108.393
H12	C6	H14	108.393	H13	C6	H14	108.487

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

using model chemistry: B2PLYP/Def2TZVPP

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	-0.267
2	C	0.324
3	O	-0.271
4	O	-0.337
5	C	0.025
6	C	-0.233
7	H	0.113
8	H	0.104
9	H	0.104
10	H	0.093
11	H	0.093
12	H	0.080
13	H	0.086
14	H	0.086

	x	y	z	Total
	0.302	1.981	0.000	2.004
CHELPG
AIM
ESP

	x	y	z
x	9.810	0.565	0.000
y	0.565	8.455	0.001
z	0.000	0.001	6.629

<r²>	201.224
(<r²>)^1/2	14.185

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

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

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