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	hartrees
Energy at 0K	-307.643951
Energy at 298.15K
HF Energy	-307.643951
Nuclear repulsion energy	242.369320

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'	3113	3065	8.86	61.82	0.66	0.79
2	A'	3060	3013	26.58	76.54	0.68	0.81
3	A'	3003	2957	6.54	160.50	0.01	0.01
4	A'	2999	2953	17.01	132.65	0.04	0.08
5	A'	2990	2944	20.54	206.67	0.00	0.01
6	A'	1737	1711	258.44	8.97	0.22	0.36
7	A'	1487	1464	5.66	0.94	0.74	0.85
8	A'	1469	1447	2.64	7.29	0.75	0.86
9	A'	1444	1422	15.23	6.10	0.58	0.73
10	A'	1392	1370	5.64	1.82	0.59	0.74
11	A'	1371	1350	15.85	0.22	0.68	0.81
12	A'	1359	1338	19.95	1.67	0.42	0.59
13	A'	1213	1195	371.18	1.76	0.52	0.69
14	A'	1110	1093	7.51	6.85	0.10	0.18
15	A'	1028	1012	151.72	2.10	0.73	0.84
16	A'	989	974	7.68	1.39	0.15	0.25
17	A'	918	904	12.75	2.07	0.11	0.20
18	A'	831	819	9.31	7.32	0.21	0.35
19	A'	621	611	3.32	8.69	0.20	0.34
20	A'	424	417	0.91	0.44	0.58	0.73
21	A'	360	355	7.75	4.26	0.21	0.35
22	A'	190	187	5.28	0.42	0.51	0.67
23	A"	3069	3022	42.11	20.03	0.75	0.86
24	A"	3065	3018	6.37	56.24	0.75	0.86
25	A"	3034	2988	5.82	86.07	0.75	0.86
26	A"	1458	1436	5.86	5.20	0.75	0.86
27	A"	1449	1427	7.35	4.22	0.75	0.86
28	A"	1270	1250	0.83	3.66	0.75	0.86
29	A"	1151	1133	3.07	0.58	0.75	0.86
30	A"	1040	1024	4.33	0.08	0.75	0.86
31	A"	798	786	0.72	0.24	0.75	0.86
32	A"	593	584	3.77	0.31	0.75	0.86
33	A"	257	253	0.84	0.02	0.75	0.86
34	A"	149	146	4.41	0.04	0.75	0.86
35	A"	63	62	0.38	0.21	0.75	0.86
36	A"	27	26	0.27	0.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.319	0.035	0.000
C2	-0.916	-0.524	0.000
O3	0.000	0.480	0.000
O4	-0.627	-1.701	0.000
C5	1.395	0.069	0.000
C6	2.246	1.322	0.000
H7	-3.037	-0.784	0.000
H8	-2.472	0.666	0.881
H9	-2.472	0.666	-0.881
H10	1.575	-0.551	0.884
H11	1.575	-0.551	-0.884
H12	3.305	1.045	0.000
H13	2.050	1.931	-0.888
H14	2.050	1.931	0.888

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5104	2.3613	2.4250	3.7145	4.7428	1.0894	1.0942	1.0942	4.0363	4.0363	5.7139	4.8442	4.8442
C2	1.5104		1.3595	1.2122	2.3862	3.6615	2.1367	2.1476	2.1476	2.6437	2.6437	4.5032	3.9509	3.9509
O3	2.3613	1.3595		2.2698	1.4548	2.3984	3.2896	2.6305	2.6305	2.0802	2.0802	3.3529	2.6632	2.6632
O4	2.4250	1.2122	2.2698		2.6872	4.1703	2.5790	3.1279	3.1279	2.6367	2.6367	4.7956	4.5979	4.5979
C5	3.7145	2.3862	1.4548	2.6872		1.5147	4.5135	4.0107	4.0107	1.0947	1.0947	2.1447	2.1640	2.1640
C6	4.7428	3.6615	2.3984	4.1703	1.5147		5.6871	4.8436	4.8436	2.1773	2.1773	1.0948	1.0940	1.0940
H7	1.0894	2.1367	3.2896	2.5790	4.5135	5.6871		1.7884	1.7884	4.7019	4.7019	6.6003	5.8336	5.8336
H8	1.0942	2.1476	2.6305	3.1279	4.0107	4.8436	1.7884		1.7625	4.2258	4.5797	5.8556	5.0171	4.6948
H9	1.0942	2.1476	2.6305	3.1279	4.0107	4.8436	1.7884	1.7625		4.5797	4.2258	5.8556	4.6948	5.0171
H10	4.0363	2.6437	2.0802	2.6367	1.0947	2.1773	4.7019	4.2258	4.5797		1.7682	2.5141	3.0860	2.5267
H11	4.0363	2.6437	2.0802	2.6367	1.0947	2.1773	4.7019	4.5797	4.2258	1.7682		2.5141	2.5267	3.0860
H12	5.7139	4.5032	3.3529	4.7956	2.1447	1.0948	6.6003	5.8556	5.8556	2.5141	2.5141		1.7743	1.7743
H13	4.8442	3.9509	2.6632	4.5979	2.1640	1.0940	5.8336	5.0171	4.6948	3.0860	2.5267	1.7743		1.7756
H14	4.8442	3.9509	2.6632	4.5979	2.1640	1.0940	5.8336	4.6948	5.0171	2.5267	3.0860	1.7743	1.7756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.619	C1	C2	O4	125.563
C2	C1	H7	109.474	C2	C1	H8	110.052
C2	C1	H9	110.052	C2	O3	C5	115.929
O3	C2	O4	123.818	O3	C5	C6	107.726
O3	C5	H10	108.537	O3	C5	H11	108.537
C5	C6	H12	109.491	C5	C6	H13	111.073
C5	C6	H14	111.073	C6	C5	H10	112.103
C6	C5	H11	112.103	H7	C1	H8	109.970
H7	C1	H9	109.970	H8	C1	H9	107.297
H10	C5	H11	107.730	H12	C6	H13	108.316
H12	C6	H14	108.316	H13	C6	H14	108.488

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

using model chemistry: B97D3/aug-cc-pVTZ

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	-0.252
2	C	0.387
3	O	-0.156
4	O	-0.659
5	C	0.093
6	C	-0.508
7	H	0.175
8	H	0.117
9	H	0.117
10	H	0.145
11	H	0.145
12	H	0.148
13	H	0.125
14	H	0.125

	x	y	z	Total
	0.372	2.030	0.000	2.064
CHELPG
AIM
ESP

	x	y	z
x	10.976	0.651	0.000
y	0.651	9.283	0.000
z	0.000	0.000	7.203

<r²>	203.490
(<r²>)^1/2	14.265

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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