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	hartrees
Energy at 0K	-306.029413
Energy at 298.15K
HF Energy	-306.029413
Nuclear repulsion energy	240.222026

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'	3176	3067	8.62	70.37	0.66	0.80
2	A'	3127	3020	24.63	71.30	0.72	0.84
3	A'	3074	2968	11.75	85.64	0.11	0.20
4	A'	3069	2964	1.17	118.35	0.01	0.01
5	A'	3059	2954	15.82	98.41	0.03	0.06
6	A'	1740	1681	132.68	1.42	0.50	0.67
7	A'	1576	1522	6.47	3.83	0.73	0.84
8	A'	1563	1509	4.38	27.83	0.75	0.86
9	A'	1531	1479	20.14	19.84	0.74	0.85
10	A'	1461	1411	8.68	6.06	0.64	0.78
11	A'	1437	1387	28.41	6.52	0.66	0.80
12	A'	1400	1352	2.69	4.31	0.75	0.86
13	A'	1225	1183	342.79	0.74	0.30	0.46
14	A'	1140	1101	11.46	6.38	0.17	0.29
15	A'	1041	1006	151.70	2.14	0.54	0.70
16	A'	1011	976	0.90	2.86	0.56	0.72
17	A'	914	883	4.51	1.41	0.61	0.76
18	A'	822	794	8.58	15.85	0.27	0.42
19	A'	614	593	4.95	10.59	0.33	0.50
20	A'	394	381	0.44	0.36	0.54	0.70
21	A'	347	335	12.64	2.91	0.36	0.53
22	A'	180	174	5.00	0.32	0.68	0.81
23	A"	3144	3036	38.80	11.87	0.75	0.86
24	A"	3129	3021	5.00	58.48	0.75	0.86
25	A"	3111	3005	4.89	92.41	0.75	0.86
26	A"	1555	1502	6.77	24.74	0.75	0.86
27	A"	1544	1491	10.28	21.77	0.75	0.86
28	A"	1304	1259	0.09	12.58	0.75	0.86
29	A"	1178	1137	4.39	5.39	0.75	0.86
30	A"	1093	1055	8.55	0.49	0.75	0.86
31	A"	833	804	2.05	0.08	0.75	0.86
32	A"	587	567	3.32	1.45	0.75	0.86
33	A"	253	244	1.77	0.00	0.75	0.86
34	A"	153	148	5.60	0.01	0.75	0.86
35	A"	63	61	1.10	0.13	0.75	0.86
36	A"	30	29	0.30	0.32	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.331	0.084	0.000
C2	-0.941	-0.520	0.000
O3	0.000	0.502	0.000
O4	-0.628	-1.712	0.000
C5	1.417	0.025	0.000
C6	2.262	1.297	0.000
H7	-3.073	-0.715	0.000
H8	-2.452	0.718	0.885
H9	-2.452	0.718	-0.885
H10	1.582	-0.592	0.888
H11	1.582	-0.592	-0.888
H12	3.328	1.042	0.000
H13	2.036	1.894	-0.890
H14	2.036	1.894	0.890

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5153	2.3678	2.4740	3.7475	4.7497	1.0910	1.0957	1.0957	4.0684	4.0684	5.7392	4.8103	4.8103
C2	1.5153		1.3891	1.2319	2.4194	3.6819	2.1417	2.1451	2.1451	2.6753	2.6753	4.5457	3.9348	3.9348
O3	2.3678	1.3891		2.3013	1.4946	2.3972	3.3058	2.6162	2.6162	2.1187	2.1187	3.3716	2.6222	2.6222
O4	2.4740	1.2319	2.3013		2.6830	4.1719	2.6403	3.1644	3.1644	2.6320	2.6320	4.8206	4.5711	4.5711
C5	3.7475	2.4194	1.4946	2.6830		1.5270	4.5506	4.0289	4.0289	1.0944	1.0944	2.1653	2.1607	2.1607
C6	4.7497	3.6819	2.3972	4.1719	1.5270		5.7019	4.8313	4.8313	2.1956	2.1956	1.0965	1.0949	1.0949
H7	1.0910	2.1417	3.3058	2.6403	4.5506	5.7019		1.7953	1.7953	4.7408	4.7408	6.6384	5.8061	5.8061
H8	1.0957	2.1451	2.6162	3.1644	4.0289	4.8313	1.7953		1.7705	4.2416	4.5974	5.8569	4.9682	4.6404
H9	1.0957	2.1451	2.6162	3.1644	4.0289	4.8313	1.7953	1.7705		4.5974	4.2416	5.8569	4.6404	4.9682
H10	4.0684	2.6753	2.1187	2.6320	1.0944	2.1956	4.7408	4.2416	4.5974		1.7766	2.5515	3.0903	2.5276
H11	4.0684	2.6753	2.1187	2.6320	1.0944	2.1956	4.7408	4.5974	4.2416	1.7766		2.5515	2.5276	3.0903
H12	5.7392	4.5457	3.3716	4.8206	2.1653	1.0965	6.6384	5.8569	5.8569	2.5515	2.5515		1.7849	1.7849
H13	4.8103	3.9348	2.6222	4.5711	2.1607	1.0949	5.8061	4.9682	4.6404	3.0903	2.5276	1.7849		1.7793
H14	4.8103	3.9348	2.6222	4.5711	2.1607	1.0949	5.8061	4.6404	4.9682	2.5276	3.0903	1.7849	1.7793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.143	C1	C2	O4	128.163
C2	C1	H7	109.438	C2	C1	H8	109.427
C2	C1	H9	109.427	C2	O3	C5	114.015
O3	C2	O4	122.694	O3	C5	C6	104.994
O3	C5	H10	108.853	O3	C5	H11	108.853
C5	C6	H12	110.168	C5	C6	H13	109.902
C5	C6	H14	109.902	C6	C5	H10	112.728
C6	C5	H11	112.728	H7	C1	H8	110.367
H7	C1	H9	110.367	H8	C1	H9	107.788
H10	C5	H11	108.528	H12	C6	H13	109.074
H12	C6	H14	109.074	H13	C6	H14	108.692

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

using model chemistry: TPSSh/3-21G*

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	-0.663
2	C	0.626
3	O	-0.500
4	O	-0.487
5	C	-0.188
6	C	-0.617
7	H	0.237
8	H	0.244
9	H	0.244
10	H	0.229
11	H	0.229
12	H	0.206
13	H	0.221
14	H	0.221

	x	y	z	Total
	0.321	1.670	0.000	1.701
CHELPG
AIM
ESP

	x	y	z
x	8.429	0.517	0.000
y	0.517	6.891	0.000
z	0.000	0.000	5.132

<r²>	204.469
(<r²>)^1/2	14.299

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

using model chemistry: TPSSh/3-21G*

States and conformations

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