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	hartrees
Energy at 0K	-305.956993
Energy at 298.15K
HF Energy	-305.956993
Nuclear repulsion energy	245.875949

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'	3298	2996	15.02	65.95	0.67	0.80
2	A'	3240	2943	53.89	64.76	0.62	0.77
3	A'	3214	2920	11.92	111.84	0.16	0.27
4	A'	3192	2900	4.65	126.79	0.01	0.02
5	A'	3172	2882	23.80	117.17	0.01	0.03
6	A'	1995	1812	365.59	3.71	0.69	0.82
7	A'	1652	1500	4.23	3.06	0.72	0.84
8	A'	1617	1469	3.22	13.14	0.73	0.84
9	A'	1587	1442	14.73	8.87	0.74	0.85
10	A'	1569	1426	4.50	3.36	0.26	0.41
11	A'	1536	1396	119.11	1.53	0.72	0.84
12	A'	1515	1376	10.79	0.54	0.74	0.85
13	A'	1409	1280	523.24	0.75	0.75	0.86
14	A'	1239	1126	40.35	7.41	0.17	0.29
15	A'	1182	1074	89.97	3.10	0.57	0.72
16	A'	1096	996	3.99	3.15	0.27	0.42
17	A'	1023	930	4.42	2.12	0.40	0.57
18	A'	948	861	13.05	7.59	0.34	0.50
19	A'	691	628	12.79	7.63	0.31	0.48
20	A'	460	418	1.19	0.24	0.66	0.79
21	A'	397	361	11.30	2.30	0.29	0.45
22	A'	206	187	5.97	0.29	0.68	0.81
23	A"	3267	2968	68.56	5.96	0.75	0.86
24	A"	3255	2957	12.51	59.04	0.75	0.86
25	A"	3236	2940	4.92	106.02	0.75	0.86
26	A"	1601	1454	6.01	10.32	0.75	0.86
27	A"	1595	1449	7.44	10.18	0.75	0.86
28	A"	1416	1286	2.23	7.86	0.75	0.86
29	A"	1287	1169	5.64	0.35	0.75	0.86
30	A"	1170	1063	9.25	0.45	0.75	0.86
31	A"	874	794	0.02	0.18	0.75	0.86
32	A"	666	605	12.56	1.21	0.75	0.86
33	A"	285	259	1.15	0.02	0.75	0.86
34	A"	156	142	5.56	0.01	0.75	0.86
35	A"	90	82	0.02	0.11	0.75	0.86
36	A"	73	67	0.98	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.293	-0.014	0.000
C2	-0.885	-0.541	0.000
O3	0.000	0.444	0.000
O4	-0.589	-1.686	0.000
C5	1.380	0.093	0.000
C6	2.178	1.377	0.000
H7	-2.989	-0.839	0.000
H8	-2.447	0.607	0.876
H9	-2.447	0.607	-0.876
H10	1.591	-0.509	0.875
H11	1.591	-0.509	-0.875
H12	3.240	1.151	0.000
H13	1.952	1.970	-0.880
H14	1.952	1.970	0.880

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5032	2.3383	2.3876	3.6743	4.6823	1.0800	1.0842	1.0842	4.0118	4.0118	5.6541	4.7677	4.7677
C2	1.5032		1.3242	1.1829	2.3520	3.6144	2.1248	2.1268	2.1268	2.6264	2.6264	4.4587	3.8899	3.8899
O3	2.3383	1.3242		2.2098	1.4235	2.3695	3.2530	2.6043	2.6043	2.0501	2.0501	3.3160	2.6296	2.6296
O4	2.3876	1.1829	2.2098		2.6534	4.1281	2.5450	3.0784	3.0784	2.6275	2.6275	4.7655	4.5388	4.5388
C5	3.6743	2.3520	1.4235	2.6534		1.5124	4.4671	3.9592	3.9592	1.0827	1.0827	2.1401	2.1509	2.1509
C6	4.6823	3.6144	2.3695	4.1281	1.5124		5.6225	4.7698	4.7698	2.1606	2.1606	1.0857	1.0847	1.0847
H7	1.0800	2.1248	3.2530	2.5450	4.4671	5.6225		1.7755	1.7755	4.6744	4.6744	6.5392	5.7519	5.7519
H8	1.0842	2.1268	2.6043	3.0784	3.9592	4.7698	1.7755		1.7513	4.1891	4.5402	5.7796	4.9289	4.6057
H9	1.0842	2.1268	2.6043	3.0784	3.9592	4.7698	1.7755	1.7513		4.5402	4.1891	5.7796	4.6057	4.9289
H10	4.0118	2.6264	2.0501	2.6275	1.0827	2.1606	4.6744	4.1891	4.5402		1.7503	2.4981	3.0587	2.5051
H11	4.0118	2.6264	2.0501	2.6275	1.0827	2.1606	4.6744	4.5402	4.1891	1.7503		2.4981	2.5051	3.0587
H12	5.6541	4.4587	3.3160	4.7655	2.1401	1.0857	6.5392	5.7796	5.7796	2.4981	2.4981		1.7615	1.7615
H13	4.7677	3.8899	2.6296	4.5388	2.1509	1.0847	5.7519	4.9289	4.6057	3.0587	2.5051	1.7615		1.7599
H14	4.7677	3.8899	2.6296	4.5388	2.1509	1.0847	5.7519	4.6057	4.9289	2.5051	3.0587	1.7615	1.7599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.429	C1	C2	O4	125.040
C2	C1	H7	109.591	C2	C1	H8	109.499
C2	C1	H9	109.499	C2	O3	C5	117.691
O3	C2	O4	123.531	O3	C5	C6	107.581
O3	C5	H10	109.017	O3	C5	H11	109.017
C5	C6	H12	109.822	C5	C6	H13	110.751
C5	C6	H14	110.751	C6	C5	H10	111.657
C6	C5	H11	111.657	H7	C1	H8	110.243
H7	C1	H9	110.243	H8	C1	H9	107.736
H10	C5	H11	107.861	H12	C6	H13	108.508
H12	C6	H14	108.508	H13	C6	H14	108.435

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

using model chemistry: HF/6-311G**

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	-0.237
2	C	0.471
3	O	-0.449
4	O	-0.462
5	C	0.075
6	C	-0.250
7	H	0.127
8	H	0.119
9	H	0.119
10	H	0.100
11	H	0.100
12	H	0.092
13	H	0.098
14	H	0.098

	x	y	z	Total
	0.217	2.099	0.000	2.110
CHELPG
AIM
ESP

	x	y	z
x	7.960	0.358	0.000
y	0.358	7.242	0.000
z	0.000	0.000	5.736

<r²>	198.962
(<r²>)^1/2	14.105

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

using model chemistry: HF/6-311G**

States and conformations

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