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	hartrees
Energy at 0K	-307.744335
Energy at 298.15K
HF Energy	-307.744335
Nuclear repulsion energy	243.311029

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'	3170	3059	9.54	65.93	0.68	0.81
2	A'	3121	3012	25.94	76.12	0.70	0.83
3	A'	3055	2948	6.37	91.76	0.00	0.01
4	A'	3052	2945	13.99	123.25	0.06	0.11
5	A'	3044	2938	19.29	107.70	0.01	0.02
6	A'	1806	1743	212.68	3.24	0.29	0.44
7	A'	1528	1475	4.31	0.81	0.69	0.81
8	A'	1508	1455	1.94	19.14	0.75	0.86
9	A'	1482	1431	12.13	13.35	0.71	0.83
10	A'	1425	1375	4.12	4.62	0.69	0.82
11	A'	1402	1353	30.66	1.58	0.70	0.82
12	A'	1386	1337	10.62	3.15	0.59	0.74
13	A'	1263	1218	379.99	0.46	0.18	0.30
14	A'	1135	1095	14.24	6.58	0.12	0.22
15	A'	1068	1030	113.26	2.52	0.74	0.85
16	A'	1008	972	7.93	1.37	0.18	0.30
17	A'	942	909	5.38	1.73	0.18	0.30
18	A'	855	825	7.58	9.60	0.29	0.45
19	A'	630	608	5.79	7.80	0.30	0.46
20	A'	412	397	0.74	0.32	0.68	0.81
21	A'	359	346	9.68	2.63	0.28	0.43
22	A'	187	180	4.66	0.31	0.63	0.78
23	A"	3128	3019	39.37	22.77	0.75	0.86
24	A"	3123	3014	6.62	57.54	0.75	0.86
25	A"	3092	2984	7.96	82.77	0.75	0.86
26	A"	1499	1446	4.15	15.96	0.75	0.86
27	A"	1489	1437	5.98	13.35	0.75	0.86
28	A"	1287	1242	0.91	8.54	0.75	0.86
29	A"	1181	1140	3.76	1.31	0.75	0.86
30	A"	1061	1024	5.00	0.29	0.75	0.86
31	A"	797	769	0.65	0.20	0.75	0.86
32	A"	599	579	4.21	0.97	0.75	0.86
33	A"	258	249	0.98	0.00	0.75	0.86
34	A"	154	148	3.66	0.02	0.75	0.86
35	A"	55	53	0.12	0.26	0.75	0.86
36	A"	42	41	0.58	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.315	0.049	0.000
C2	-0.912	-0.511	0.000
O3	0.000	0.489	0.000
O4	-0.617	-1.684	0.000
C5	1.378	0.051	0.000
C6	2.247	1.295	0.000
H7	-3.031	-0.772	0.000
H8	-2.467	0.679	0.881
H9	-2.467	0.679	-0.881
H10	1.548	-0.573	0.883
H11	1.548	-0.573	-0.883
H12	3.303	1.008	0.000
H13	2.054	1.904	-0.887
H14	2.054	1.904	0.887

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5110	2.3565	2.4260	3.6935	4.7293	1.0894	1.0939	1.0939	4.0113	4.0113	5.6998	4.8290	4.8290
C2	1.5110		1.3526	1.2093	2.3577	3.6382	2.1356	2.1475	2.1475	2.6140	2.6140	4.4801	3.9261	3.9261
O3	2.3565	1.3526		2.2581	1.4463	2.3873	3.2829	2.6268	2.6268	2.0746	2.0746	3.3439	2.6477	2.6477
O4	2.4260	1.2093	2.2581		2.6436	4.1319	2.5805	3.1275	3.1275	2.5882	2.5882	4.7553	4.5601	4.5601
C5	3.6935	2.3577	1.4463	2.6436		1.5174	4.4856	3.9950	3.9950	1.0944	1.0944	2.1499	2.1634	2.1634
C6	4.7293	3.6382	2.3873	4.1319	1.5174		5.6685	4.8354	4.8354	2.1813	2.1813	1.0944	1.0938	1.0938
H7	1.0894	2.1356	3.2829	2.5805	4.4856	5.6685		1.7889	1.7889	4.6677	4.6677	6.5798	5.8146	5.8146
H8	1.0939	2.1475	2.6268	3.1275	3.9950	4.8354	1.7889		1.7626	4.2060	4.5610	5.8468	5.0071	4.6844
H9	1.0939	2.1475	2.6268	3.1275	3.9950	4.8354	1.7889	1.7626		4.5610	4.2060	5.8468	4.6844	5.0071
H10	4.0113	2.6140	2.0746	2.5882	1.0944	2.1813	4.6677	4.2060	4.5610		1.7659	2.5222	3.0869	2.5289
H11	4.0113	2.6140	2.0746	2.5882	1.0944	2.1813	4.6677	4.5610	4.2060	1.7659		2.5222	2.5289	3.0869
H12	5.6998	4.4801	3.3439	4.7553	2.1499	1.0944	6.5798	5.8468	5.8468	2.5222	2.5222		1.7753	1.7753
H13	4.8290	3.9261	2.6477	4.5601	2.1634	1.0938	5.8146	5.0071	4.6844	3.0869	2.5289	1.7753		1.7746
H14	4.8290	3.9261	2.6477	4.5601	2.1634	1.0938	5.8146	4.6844	5.0071	2.5289	3.0869	1.7753	1.7746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.635	C1	C2	O4	125.837
C2	C1	H7	109.350	C2	C1	H8	110.024
C2	C1	H9	110.024	C2	O3	C5	114.741
O3	C2	O4	123.528	O3	C5	C6	107.298
O3	C5	H10	108.686	O3	C5	H11	108.686
C5	C6	H12	109.744	C5	C6	H13	110.848
C5	C6	H14	110.848	C6	C5	H10	112.254
C6	C5	H11	112.254	H7	C1	H8	110.037
H7	C1	H9	110.037	H8	C1	H9	107.349
H10	C5	H11	107.568	H12	C6	H13	108.448
H12	C6	H14	108.448	H13	C6	H14	108.432

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

using model chemistry: TPSSh/6-31G(2df,p)

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	-0.536
2	C	0.477
3	O	-0.274
4	O	-0.381
5	C	-0.077
6	C	-0.448
7	H	0.169
8	H	0.168
9	H	0.168
10	H	0.146
11	H	0.146
12	H	0.144
13	H	0.149
14	H	0.149

	x	y	z	Total
	0.299	1.871	0.000	1.895
CHELPG
AIM
ESP

	x	y	z
x	9.224	0.556	0.000
y	0.556	7.617	0.000
z	0.000	0.000	5.975

<r²>	200.976
(<r²>)^1/2	14.177

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

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