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	hartrees
Energy at 0K	-307.610457
Energy at 298.15K
HF Energy	-307.610457
Nuclear repulsion energy	240.232535

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'	3188	3067	7.93	67.25	0.68	0.81
2	A'	3135	3016	26.84	72.77	0.73	0.84
3	A'	3077	2960	12.89	92.36	0.10	0.18
4	A'	3071	2954	1.80	129.53	0.01	0.01
5	A'	3058	2942	17.98	109.00	0.02	0.04
6	A'	1730	1665	186.27	2.30	0.41	0.59
7	A'	1558	1499	7.31	1.00	0.69	0.82
8	A'	1544	1485	4.29	28.52	0.75	0.86
9	A'	1514	1457	20.35	17.80	0.73	0.85
10	A'	1465	1409	7.85	6.40	0.67	0.80
11	A'	1447	1392	34.97	5.11	0.68	0.81
12	A'	1422	1368	0.68	4.70	0.72	0.84
13	A'	1272	1224	392.43	0.63	0.45	0.62
14	A'	1153	1110	6.23	6.86	0.21	0.34
15	A'	1065	1025	136.69	3.22	0.55	0.71
16	A'	1037	997	2.15	2.01	0.43	0.60
17	A'	943	907	23.20	1.50	0.28	0.44
18	A'	829	798	8.83	13.95	0.29	0.44
19	A'	633	609	6.60	9.73	0.35	0.52
20	A'	423	407	0.84	0.71	0.62	0.77
21	A'	360	346	10.23	3.80	0.36	0.53
22	A'	184	177	6.19	0.36	0.67	0.80
23	A"	3152	3032	42.96	14.17	0.75	0.86
24	A"	3139	3020	5.74	60.59	0.75	0.86
25	A"	3121	3002	4.50	93.54	0.75	0.86
26	A"	1531	1473	7.44	23.30	0.75	0.86
27	A"	1520	1462	11.66	19.94	0.75	0.86
28	A"	1304	1255	0.03	13.66	0.75	0.86
29	A"	1192	1147	5.83	3.73	0.75	0.86
30	A"	1096	1054	9.48	0.85	0.75	0.86
31	A"	838	806	1.36	0.10	0.75	0.86
32	A"	591	568	6.19	1.61	0.75	0.86
33	A"	255	245	1.84	0.01	0.75	0.86
34	A"	152	146	6.84	0.01	0.75	0.86
35	A"	60	57	0.43	0.29	0.75	0.86
36	A"	44	42	0.90	0.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.331	0.009	0.000
C2	-0.931	-0.538	0.000
O3	0.000	0.478	0.000
O4	-0.617	-1.733	0.000
C5	1.428	0.085	0.000
C6	2.234	1.371	0.000
H7	-3.044	-0.816	0.000
H8	-2.491	0.637	0.882
H9	-2.491	0.637	-0.882
H10	1.617	-0.530	0.885
H11	1.617	-0.530	-0.885
H12	3.305	1.140	0.000
H13	2.010	1.971	-0.887
H14	2.010	1.971	0.887

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5033	2.3779	2.4439	3.7603	4.7643	1.0901	1.0948	1.0948	4.0814	4.0814	5.7491	4.8460	4.8460
C2	1.5033		1.3778	1.2355	2.4402	3.6963	2.1314	2.1432	2.1432	2.6968	2.6968	4.5567	3.9664	3.9664
O3	2.3779	1.3778		2.2952	1.4812	2.4062	3.3075	2.6472	2.6472	2.1004	2.1004	3.3713	2.6567	2.6567
O4	2.4439	1.2355	2.2952		2.7369	4.2149	2.5947	3.1479	3.1479	2.6869	2.6869	4.8623	4.6271	4.6271
C5	3.7603	2.4402	1.4812	2.7369		1.5173	4.5623	4.0549	4.0549	1.0943	1.0943	2.1532	2.1637	2.1637
C6	4.7643	3.6963	2.4062	4.2149	1.5173		5.7134	4.8623	4.8623	2.1860	2.1860	1.0958	1.0943	1.0943
H7	1.0901	2.1314	3.3075	2.5947	4.5623	5.7134		1.7878	1.7878	4.7525	4.7525	6.6441	5.8394	5.8394
H8	1.0948	2.1432	2.6472	3.1479	4.0549	4.8623	1.7878		1.7639	4.2700	4.6212	5.8846	5.0165	4.6942
H9	1.0948	2.1432	2.6472	3.1479	4.0549	4.8623	1.7878	1.7639		4.6212	4.2700	5.8846	4.6942	5.0165
H10	4.0814	2.6968	2.1004	2.6869	1.0943	2.1860	4.7525	4.2700	4.6212		1.7703	2.5349	3.0906	2.5320
H11	4.0814	2.6968	2.1004	2.6869	1.0943	2.1860	4.7525	4.6212	4.2700	1.7703		2.5349	2.5320	3.0906
H12	5.7491	4.5567	3.3713	4.8623	2.1532	1.0958	6.6441	5.8846	5.8846	2.5349	2.5349		1.7765	1.7765
H13	4.8460	3.9664	2.6567	4.6271	2.1637	1.0943	5.8394	5.0165	4.6942	3.0906	2.5320	1.7765		1.7740
H14	4.8460	3.9664	2.6567	4.6271	2.1637	1.0943	5.8394	4.6942	5.0165	2.5320	3.0906	1.7765	1.7740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.172	C1	C2	O4	126.053
C2	C1	H7	109.509	C2	C1	H8	110.166
C2	C1	H9	110.166	C2	O3	C5	117.153
O3	C2	O4	122.775	O3	C5	C6	106.729
O3	C5	H10	108.342	O3	C5	H11	108.342
C5	C6	H12	109.923	C5	C6	H13	110.850
C5	C6	H14	110.850	C6	C5	H10	112.651
C6	C5	H11	112.651	H7	C1	H8	109.821
H7	C1	H9	109.821	H8	C1	H9	107.331
H10	C5	H11	107.967	H12	C6	H13	108.417
H12	C6	H14	108.417	H13	C6	H14	108.306

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

using model chemistry: B3LYP/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	-0.452
2	C	0.512
3	O	-0.506
4	O	-0.429
5	C	-0.018
6	C	-0.414
7	H	0.174
8	H	0.178
9	H	0.178
10	H	0.163
11	H	0.163
12	H	0.141
13	H	0.155
14	H	0.155

	x	y	z	Total
	0.385	1.996	0.000	2.033
CHELPG
AIM
ESP

	x	y	z
x	8.497	0.523	0.000
y	0.523	7.368	0.000
z	0.000	0.000	5.407

<r²>	206.220
(<r²>)^1/2	14.360

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

using model chemistry: B3LYP/6-31G

States and conformations

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