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	hartrees
Energy at 0K	-307.700797
Energy at 298.15K
HF Energy	-307.700797
Nuclear repulsion energy	244.516972

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'	3197	3051	9.30	64.13	0.69	0.82
2	A'	3145	3002	29.11	75.25	0.70	0.82
3	A'	3085	2944	20.07	67.59	0.12	0.21
4	A'	3082	2941	1.31	151.63	0.01	0.02
5	A'	3068	2928	19.49	118.96	0.01	0.01
6	A'	1852	1767	264.62	3.16	0.36	0.53
7	A'	1541	1471	7.56	1.37	0.75	0.86
8	A'	1519	1449	3.14	16.88	0.75	0.86
9	A'	1492	1424	16.36	10.48	0.69	0.82
10	A'	1448	1382	6.45	3.41	0.69	0.82
11	A'	1419	1354	78.93	1.48	0.75	0.86
12	A'	1402	1338	22.43	2.25	0.75	0.85
13	A'	1295	1236	413.91	0.44	0.32	0.48
14	A'	1156	1103	18.03	6.16	0.16	0.27
15	A'	1101	1051	98.45	2.60	0.75	0.86
16	A'	1023	976	8.47	1.29	0.23	0.38
17	A'	970	926	5.61	2.05	0.16	0.28
18	A'	880	840	8.47	7.02	0.34	0.51
19	A'	650	621	6.72	7.54	0.34	0.50
20	A'	431	412	0.80	0.31	0.65	0.79
21	A'	373	356	9.97	2.79	0.32	0.48
22	A'	195	186	5.03	0.34	0.67	0.80
23	A"	3153	3010	48.00	17.34	0.75	0.86
24	A"	3150	3006	6.33	56.47	0.75	0.86
25	A"	3122	2980	5.52	95.46	0.75	0.86
26	A"	1507	1438	8.82	12.18	0.75	0.86
27	A"	1495	1427	10.91	10.71	0.75	0.86
28	A"	1319	1259	0.99	8.92	0.75	0.86
29	A"	1193	1139	4.46	0.68	0.75	0.86
30	A"	1075	1026	7.45	0.20	0.75	0.86
31	A"	816	779	0.84	0.20	0.75	0.86
32	A"	614	586	5.04	1.12	0.75	0.86
33	A"	270	257	1.06	0.04	0.75	0.86
34	A"	156	149	4.53	0.02	0.75	0.86
35	A"	65	62	0.25	0.26	0.75	0.86
36	A"	36	34	0.71	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.301	0.028	0.000
C2	-0.903	-0.520	0.000
O3	0.000	0.475	0.000
O4	-0.607	-1.684	0.000
C5	1.376	0.068	0.000
C6	2.220	1.317	0.000
H7	-3.014	-0.793	0.000
H8	-2.459	0.656	0.878
H9	-2.459	0.656	-0.878
H10	1.560	-0.553	0.880
H11	1.560	-0.553	-0.880
H12	3.279	1.054	0.000
H13	2.019	1.924	-0.884
H14	2.019	1.924	0.884

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5014	2.3442	2.4079	3.6775	4.7011	1.0867	1.0912	1.0912	4.0022	4.0022	5.6742	4.8003	4.8003
C2	1.5014		1.3432	1.2011	2.3535	3.6225	2.1285	2.1385	2.1385	2.6153	2.6153	4.4686	3.9104	3.9104
O3	2.3442	1.3432		2.2422	1.4351	2.3740	3.2696	2.6172	2.6172	2.0646	2.0646	3.3302	2.6379	2.6379
O4	2.4079	1.2011	2.2422		2.6458	4.1222	2.5664	3.1101	3.1101	2.5977	2.5977	4.7538	4.5490	4.5490
C5	3.6775	2.3535	1.4351	2.6458		1.5071	4.4735	3.9779	3.9779	1.0919	1.0919	2.1436	2.1542	2.1542
C6	4.7011	3.6225	2.3740	4.1222	1.5071		5.6427	4.8059	4.8059	2.1687	2.1687	1.0919	1.0912	1.0912
H7	1.0867	2.1285	3.2696	2.5664	4.4735	5.6427		1.7826	1.7826	4.6637	4.6637	6.5587	5.7873	5.7873
H8	1.0912	2.1385	2.6172	3.1101	3.9779	4.8059	1.7826		1.7564	4.1963	4.5496	5.8188	4.9765	4.6540
H9	1.0912	2.1385	2.6172	3.1101	3.9779	4.8059	1.7826	1.7564		4.5496	4.1963	5.8188	4.6540	4.9765
H10	4.0022	2.6153	2.0646	2.5977	1.0919	2.1687	4.6637	4.1963	4.5496		1.7592	2.5122	3.0749	2.5189
H11	4.0022	2.6153	2.0646	2.5977	1.0919	2.1687	4.6637	4.5496	4.1963	1.7592		2.5122	2.5189	3.0749
H12	5.6742	4.4686	3.3302	4.7538	2.1436	1.0919	6.5587	5.8188	5.8188	2.5122	2.5122		1.7685	1.7685
H13	4.8003	3.9104	2.6379	4.5490	2.1542	1.0912	5.7873	4.9765	4.6540	3.0749	2.5189	1.7685		1.7681
H14	4.8003	3.9104	2.6379	4.5490	2.1542	1.0912	5.7873	4.6540	4.9765	2.5189	3.0749	1.7685	1.7681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.870	C1	C2	O4	125.632
C2	C1	H7	109.612	C2	C1	H8	110.140
C2	C1	H9	110.140	C2	O3	C5	115.760
O3	C2	O4	123.498	O3	C5	C6	107.557
O3	C5	H10	108.814	O3	C5	H11	108.814
C5	C6	H12	110.103	C5	C6	H13	110.997
C5	C6	H14	110.997	C6	C5	H10	112.126
C6	C5	H11	112.126	H7	C1	H8	109.865
H7	C1	H9	109.865	H8	C1	H9	107.188
H10	C5	H11	107.328	H12	C6	H13	108.211
H12	C6	H14	108.211	H13	C6	H14	108.223

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

using model chemistry: mPW1PW91/6-311G*

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	-0.727
2	C	0.421
3	O	-0.311
4	O	-0.361
5	C	-0.252
6	C	-0.672
7	H	0.254
8	H	0.250
9	H	0.250
10	H	0.230
11	H	0.230
12	H	0.227
13	H	0.231
14	H	0.231

	x	y	z	Total
	0.283	1.918	0.000	1.939
CHELPG
AIM
ESP

	x	y	z
x	8.816	0.464	0.000
y	0.464	7.634	0.000
z	0.000	0.000	5.908

<r²>	199.876
(<r²>)^1/2	14.138

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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