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	hartrees
Energy at 0K	-307.701062
Energy at 298.15K
HF Energy	-307.701062
Nuclear repulsion energy	243.888664

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'	3178	3065	5.56	60.77	0.68	0.81
2	A'	3127	3015	21.32	71.71	0.70	0.83
3	A'	3064	2955	2.95	127.88	0.00	0.01
4	A'	3060	2950	14.94	116.07	0.06	0.12
5	A'	3051	2942	15.47	159.33	0.00	0.01
6	A'	1815	1751	277.93	4.53	0.27	0.42
7	A'	1517	1462	7.28	1.57	0.75	0.86
8	A'	1495	1442	3.26	13.54	0.75	0.85
9	A'	1468	1416	14.49	8.48	0.67	0.80
10	A'	1429	1378	5.42	3.06	0.75	0.86
11	A'	1402	1352	56.98	0.61	0.72	0.84
12	A'	1387	1337	20.49	2.63	0.70	0.83
13	A'	1275	1229	418.27	0.31	0.22	0.36
14	A'	1141	1100	11.64	7.28	0.12	0.22
15	A'	1080	1042	109.25	2.55	0.75	0.85
16	A'	1013	977	7.29	1.33	0.20	0.33
17	A'	956	922	7.00	2.23	0.14	0.25
18	A'	867	836	9.19	7.10	0.31	0.47
19	A'	645	622	5.07	7.85	0.31	0.48
20	A'	433	417	0.87	0.36	0.66	0.79
21	A'	370	357	8.94	3.05	0.29	0.46
22	A'	193	186	5.58	0.32	0.62	0.77
23	A"	3135	3023	33.40	23.78	0.75	0.86
24	A"	3133	3021	3.29	51.71	0.75	0.86
25	A"	3100	2989	6.58	81.94	0.75	0.86
26	A"	1483	1430	7.69	10.48	0.75	0.86
27	A"	1473	1421	10.35	8.49	0.75	0.86
28	A"	1299	1252	0.89	9.31	0.75	0.86
29	A"	1177	1135	4.11	0.76	0.75	0.86
30	A"	1063	1025	6.56	0.19	0.75	0.86
31	A"	812	783	0.87	0.18	0.75	0.86
32	A"	608	586	4.96	1.42	0.75	0.86
33	A"	266	256	1.09	0.07	0.75	0.86
34	A"	155	149	5.04	0.02	0.75	0.86
35	A"	63	60	0.37	0.37	0.75	0.86
36	A"	29	28	0.51	0.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.307	0.027	0.000
C2	-0.908	-0.521	0.000
O3	0.000	0.474	0.000
O4	-0.614	-1.689	0.000
C5	1.383	0.071	0.000
C6	2.227	1.322	0.000
H7	-3.018	-0.795	0.000
H8	-2.463	0.655	0.880
H9	-2.463	0.655	-0.880
H10	1.571	-0.547	0.881
H11	1.571	-0.547	-0.881
H12	3.285	1.051	0.000
H13	2.030	1.929	-0.885
H14	2.030	1.929	0.885

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5024	2.3496	2.4104	3.6905	4.7151	1.0873	1.0917	1.0917	4.0177	4.0177	5.6853	4.8170	4.8170
C2	1.5024		1.3466	1.2046	2.3666	3.6365	2.1279	2.1384	2.1384	2.6309	2.6309	4.4785	3.9260	3.9260
O3	2.3496	1.3466		2.2482	1.4407	2.3831	3.2739	2.6214	2.6214	2.0702	2.0702	3.3359	2.6496	2.6496
O4	2.4104	1.2046	2.2482		2.6626	4.1399	2.5646	3.1118	3.1118	2.6182	2.6182	4.7664	4.5676	4.5676
C5	3.6905	2.3666	1.4407	2.6626		1.5086	4.4860	3.9884	3.9884	1.0927	1.0927	2.1398	2.1568	2.1568
C6	4.7151	3.6365	2.3831	4.1399	1.5086		5.6563	4.8181	4.8181	2.1680	2.1680	1.0924	1.0916	1.0916
H7	1.0873	2.1279	3.2739	2.5646	4.4860	5.6563		1.7843	1.7843	4.6793	4.6793	6.5684	5.8036	5.8036
H8	1.0917	2.1384	2.6214	3.1118	3.9884	4.8181	1.7843		1.7594	4.2088	4.5623	5.8287	4.9920	4.6695
H9	1.0917	2.1384	2.6214	3.1118	3.9884	4.8181	1.7843	1.7594		4.5623	4.2088	5.8287	4.6695	4.9920
H10	4.0177	2.6309	2.0702	2.6182	1.0927	2.1680	4.6793	4.2088	4.5623		1.7623	2.5043	3.0759	2.5180
H11	4.0177	2.6309	2.0702	2.6182	1.0927	2.1680	4.6793	4.5623	4.2088	1.7623		2.5043	2.5180	3.0759
H12	5.6853	4.4785	3.3359	4.7664	2.1398	1.0924	6.5684	5.8287	5.8287	2.5043	2.5043		1.7695	1.7695
H13	4.8170	3.9260	2.6496	4.5676	2.1568	1.0916	5.8036	4.9920	4.6695	3.0759	2.5180	1.7695		1.7710
H14	4.8170	3.9260	2.6496	4.5676	2.1568	1.0916	5.8036	4.6695	4.9920	2.5180	3.0759	1.7695	1.7710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.006	C1	C2	O4	125.504
C2	C1	H7	109.464	C2	C1	H8	110.037
C2	C1	H9	110.037	C2	O3	C5	116.183
O3	C2	O4	123.491	O3	C5	C6	107.787
O3	C5	H10	108.828	O3	C5	H11	108.828
C5	C6	H12	109.670	C5	C6	H13	111.084
C5	C6	H14	111.084	C6	C5	H10	111.915
C6	C5	H11	111.915	H7	C1	H8	109.947
H7	C1	H9	109.947	H8	C1	H9	107.384
H10	C5	H11	107.496	H12	C6	H13	108.239
H12	C6	H14	108.239	H13	C6	H14	108.431

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

using model chemistry: B3PW91/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	-0.399
2	C	0.270
3	O	-0.193
4	O	-0.327
5	C	-0.097
6	C	-0.332
7	H	0.154
8	H	0.143
9	H	0.143
10	H	0.133
11	H	0.133
12	H	0.121
13	H	0.126
14	H	0.126

	x	y	z	Total
	0.326	2.033	0.000	2.059
CHELPG
AIM
ESP

	x	y	z
x	9.375	0.501	0.000
y	0.501	8.292	0.000
z	0.000	0.000	6.456

<r²>	201.088
(<r²>)^1/2	14.181

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

using model chemistry: B3PW91/TZVP

States and conformations

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