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	hartrees
Energy at 0K	-305.876629
Energy at 298.15K
HF Energy	-305.876629
Nuclear repulsion energy	245.623510

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'	3339	3001	13.23	67.79	0.67	0.80
2	A'	3283	2950	48.82	62.91	0.65	0.79
3	A'	3259	2928	11.13	102.11	0.18	0.31
4	A'	3230	2902	4.58	109.13	0.02	0.03
5	A'	3215	2889	22.93	99.60	0.02	0.04
6	A'	2015	1811	340.15	3.82	0.64	0.78
7	A'	1674	1504	2.76	2.59	0.75	0.86
8	A'	1643	1476	2.23	21.10	0.74	0.85
9	A'	1614	1450	13.71	14.05	0.75	0.86
10	A'	1589	1428	5.92	3.34	0.51	0.68
11	A'	1564	1405	96.26	3.00	0.75	0.86
12	A'	1539	1383	7.82	1.73	0.51	0.67
13	A'	1432	1287	527.12	0.86	0.75	0.85
14	A'	1250	1123	39.42	7.29	0.16	0.28
15	A'	1191	1070	81.42	3.56	0.67	0.80
16	A'	1109	996	3.70	2.99	0.30	0.46
17	A'	1028	924	3.87	2.28	0.45	0.62
18	A'	952	855	13.52	9.54	0.35	0.52
19	A'	691	621	12.87	7.63	0.31	0.47
20	A'	459	413	1.26	0.30	0.69	0.82
21	A'	397	357	11.67	2.19	0.28	0.44
22	A'	206	185	6.16	0.23	0.67	0.80
23	A"	3313	2977	62.34	8.56	0.75	0.86
24	A"	3294	2959	10.87	61.81	0.75	0.86
25	A"	3282	2949	5.76	102.13	0.75	0.86
26	A"	1630	1465	4.04	18.63	0.75	0.86
27	A"	1621	1456	6.10	16.64	0.75	0.86
28	A"	1426	1281	1.35	11.44	0.75	0.86
29	A"	1299	1167	6.10	1.08	0.75	0.86
30	A"	1182	1062	10.05	1.11	0.75	0.86
31	A"	881	792	0.00	0.23	0.75	0.86
32	A"	667	599	14.42	1.58	0.75	0.86
33	A"	284	255	1.16	0.01	0.75	0.86
34	A"	158	142	5.48	0.01	0.75	0.86
35	A"	97	87	0.06	0.14	0.75	0.86
36	A"	77	69	0.78	0.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.295	-0.014	0.000
C2	-0.885	-0.540	0.000
O3	0.000	0.447	0.000
O4	-0.586	-1.690	0.000
C5	1.379	0.092	0.000
C6	2.178	1.378	0.000
H7	-2.990	-0.841	0.000
H8	-2.454	0.605	0.875
H9	-2.454	0.605	-0.875
H10	1.588	-0.509	0.874
H11	1.588	-0.509	-0.874
H12	3.240	1.154	0.000
H13	1.953	1.971	-0.879
H14	1.953	1.971	0.879

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5048	2.3408	2.3934	3.6757	4.6851	1.0798	1.0839	1.0839	4.0110	4.0110	5.6567	4.7711	4.7711
C2	1.5048		1.3256	1.1884	2.3509	3.6144	2.1263	2.1309	2.1309	2.6234	2.6234	4.4590	3.8904	3.8904
O3	2.3408	1.3256		2.2161	1.4241	2.3691	3.2554	2.6105	2.6105	2.0494	2.0494	3.3161	2.6291	2.6291
O4	2.3934	1.1884	2.2161		2.6535	4.1303	2.5493	3.0863	3.0863	2.6248	2.6248	4.7673	4.5420	4.5420
C5	3.6757	2.3509	1.4241	2.6535		1.5141	4.4677	3.9656	3.9656	1.0814	1.0814	2.1420	2.1525	2.1525
C6	4.6851	3.6144	2.3691	4.1303	1.5141		5.6245	4.7776	4.7776	2.1618	2.1618	1.0852	1.0841	1.0841
H7	1.0798	2.1263	3.2554	2.5493	4.4677	5.6245		1.7730	1.7730	4.6727	4.6727	6.5412	5.7546	5.7546
H8	1.0839	2.1309	2.6105	3.0863	3.9656	4.7776	1.7730		1.7497	4.1934	4.5436	5.7872	4.9366	4.6145
H9	1.0839	2.1309	2.6105	3.0863	3.9656	4.7776	1.7730	1.7497		4.5436	4.1934	5.7872	4.6145	4.9366
H10	4.0110	2.6234	2.0494	2.6248	1.0814	2.1618	4.6727	4.1934	4.5436		1.7488	2.5011	3.0592	2.5067
H11	4.0110	2.6234	2.0494	2.6248	1.0814	2.1618	4.6727	4.5436	4.1934	1.7488		2.5011	2.5067	3.0592
H12	5.6567	4.4590	3.3161	4.7673	2.1420	1.0852	6.5412	5.7872	5.7872	2.5011	2.5011		1.7599	1.7599
H13	4.7711	3.8904	2.6291	4.5420	2.1525	1.0841	5.7546	4.9366	4.6145	3.0592	2.5067	1.7599		1.7584
H14	4.7711	3.8904	2.6291	4.5420	2.1525	1.0841	5.7546	4.6145	4.9366	2.5067	3.0592	1.7599	1.7584

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.435	C1	C2	O4	125.002
C2	C1	H7	109.613	C2	C1	H8	109.731
C2	C1	H9	109.731	C2	O3	C5	117.467
O3	C2	O4	123.563	O3	C5	C6	107.439
O3	C5	H10	108.999	O3	C5	H11	108.999
C5	C6	H12	109.895	C5	C6	H13	110.795
C5	C6	H14	110.795	C6	C5	H10	111.718
C6	C5	H11	111.718	H7	C1	H8	110.055
H7	C1	H9	110.055	H8	C1	H9	107.631
H10	C5	H11	107.914	H12	C6	H13	108.448
H12	C6	H14	108.448	H13	C6	H14	108.388

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

using model chemistry: HF/6-31G*

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	-0.563
2	C	0.760
3	O	-0.613
4	O	-0.566
5	C	-0.005
6	C	-0.497
7	H	0.206
8	H	0.199
9	H	0.199
10	H	0.180
11	H	0.180
12	H	0.168
13	H	0.176
14	H	0.176

	x	y	z	Total
	0.235	2.121	0.000	2.134
CHELPG
AIM
ESP

	x	y	z
x	7.471	0.326	0.000
y	0.326	6.876	0.000
z	0.000	0.000	5.434

<r²>	199.138
(<r²>)^1/2	14.112

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

using model chemistry: HF/6-31G*

States and conformations

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