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	hartrees
Energy at 0K	-307.615592
Energy at 298.15K
HF Energy	-307.615592
Nuclear repulsion energy	244.057970

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'	3208	3208	4.06	56.83	0.67	0.81
2	A'	3158	3158	18.81	68.80	0.68	0.81
3	A'	3092	3092	15.15	83.59	0.06	0.12
4	A'	3087	3087	0.70	192.29	0.00	0.01
5	A'	3074	3074	13.90	189.62	0.00	0.01
6	A'	1848	1848	290.73	7.33	0.29	0.44
7	A'	1500	1500	6.94	1.07	0.75	0.86
8	A'	1474	1474	3.12	6.57	0.75	0.86
9	A'	1450	1450	15.14	4.84	0.64	0.78
10	A'	1425	1425	17.32	1.37	0.59	0.75
11	A'	1390	1390	137.36	0.30	0.69	0.82
12	A'	1367	1367	10.69	0.59	0.24	0.38
13	A'	1297	1297	357.48	0.91	0.68	0.81
14	A'	1145	1145	23.04	8.55	0.11	0.20
15	A'	1113	1113	71.22	2.15	0.55	0.71
16	A'	1012	1012	8.87	1.29	0.17	0.29
17	A'	972	972	5.09	2.78	0.16	0.27
18	A'	878	878	7.17	5.91	0.21	0.35
19	A'	650	650	8.75	7.54	0.20	0.34
20	A'	432	432	0.97	0.24	0.65	0.79
21	A'	378	378	9.57	3.15	0.20	0.34
22	A'	201	201	5.64	0.39	0.58	0.74
23	A"	3163	3163	30.32	15.75	0.75	0.86
24	A"	3162	3162	2.77	51.71	0.75	0.86
25	A"	3135	3135	3.85	81.38	0.75	0.86
26	A"	1464	1464	7.43	4.84	0.75	0.86
27	A"	1456	1456	8.42	4.20	0.75	0.86
28	A"	1289	1289	1.30	3.74	0.75	0.86
29	A"	1172	1172	3.75	0.24	0.75	0.86
30	A"	1058	1058	6.35	0.05	0.75	0.86
31	A"	800	800	0.75	0.20	0.75	0.86
32	A"	608	608	4.99	0.34	0.75	0.86
33	A"	254	254	1.14	0.01	0.75	0.86
34	A"	154	154	4.69	0.03	0.75	0.86
35	A"	79	79	0.26	0.18	0.75	0.86
36	A"	48	48	0.39	0.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.311	0.026	0.000
C2	-0.906	-0.512	0.000
O3	0.000	0.483	0.000
O4	-0.604	-1.680	0.000
C5	1.375	0.063	0.000
C6	2.229	1.311	0.000
H7	-3.014	-0.808	0.000
H8	-2.461	0.654	0.884
H9	-2.461	0.654	-0.884
H10	1.550	-0.558	0.886
H11	1.550	-0.558	-0.886
H12	3.289	1.031	0.000
H13	2.027	1.916	-0.890
H14	2.027	1.916	0.890

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5041	2.3557	2.4134	3.6860	4.7185	1.0905	1.0952	1.0952	4.0044	4.0044	5.6890	4.8153	4.8153
C2	1.5041		1.3462	1.2064	2.3528	3.6271	2.1284	2.1355	2.1355	2.6120	2.6120	4.4699	3.9111	3.9111
O3	2.3557	1.3462		2.2459	1.4376	2.3780	3.2789	2.6209	2.6209	2.0669	2.0669	3.3339	2.6375	2.6375
O4	2.4134	1.2064	2.2459		2.6370	4.1196	2.5635	3.1116	3.1116	2.5853	2.5853	4.7435	4.5440	4.5440
C5	3.6860	2.3528	1.4376	2.6370		1.5121	4.4747	3.9810	3.9810	1.0960	1.0960	2.1446	2.1568	2.1568
C6	4.7185	3.6271	2.3780	4.1196	1.5121		5.6552	4.8182	4.8182	2.1765	2.1765	1.0955	1.0953	1.0953
H7	1.0905	2.1284	3.2789	2.5635	4.4747	5.6552		1.7957	1.7957	4.6564	4.6564	6.5655	5.7991	5.7991
H8	1.0952	2.1355	2.6209	3.1116	3.9810	4.8182	1.7957		1.7684	4.1909	4.5493	5.8297	4.9890	4.6628
H9	1.0952	2.1355	2.6209	3.1116	3.9810	4.8182	1.7957	1.7684		4.5493	4.1909	5.8297	4.6628	4.9890
H10	4.0044	2.6120	2.0669	2.5853	1.0960	2.1765	4.6564	4.1909	4.5493		1.7715	2.5162	3.0826	2.5197
H11	4.0044	2.6120	2.0669	2.5853	1.0960	2.1765	4.6564	4.5493	4.1909	1.7715		2.5162	2.5197	3.0826
H12	5.6890	4.4699	3.3339	4.7435	2.1446	1.0955	6.5655	5.8297	5.8297	2.5162	2.5162		1.7792	1.7792
H13	4.8153	3.9111	2.6375	4.5440	2.1568	1.0953	5.7991	4.9890	4.6628	3.0826	2.5197	1.7792		1.7802
H14	4.8153	3.9111	2.6375	4.5440	2.1568	1.0953	5.7991	4.6628	4.9890	2.5197	3.0826	1.7792	1.7802

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.358	C1	C2	O4	125.493
C2	C1	H7	109.198	C2	C1	H8	109.486
C2	C1	H9	109.486	C2	O3	C5	115.336
O3	C2	O4	123.149	O3	C5	C6	107.421
O3	C5	H10	108.583	O3	C5	H11	108.583
C5	C6	H12	109.629	C5	C6	H13	110.607
C5	C6	H14	110.607	C6	C5	H10	112.155
C6	C5	H11	112.155	H7	C1	H8	110.485
H7	C1	H9	110.485	H8	C1	H9	107.678
H10	C5	H11	107.841	H12	C6	H13	108.613
H12	C6	H14	108.613	H13	C6	H14	108.719

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

using model chemistry: M06-2X/daug-cc-pVDZ

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	1.402
2	C	0.169
3	O	-0.706
4	O	-0.869
5	C	2.379
6	C	0.460
7	H	-0.410
8	H	-0.133
9	H	-0.133
10	H	-0.667
11	H	-0.667
12	H	-0.438
13	H	-0.194
14	H	-0.194

	x	y	z
x	10.157	0.568	0.000
y	0.568	8.817	0.000
z	0.000	0.000	6.979

<r²>	200.536
(<r²>)^1/2	14.161

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

using model chemistry: M06-2X/daug-cc-pVDZ

States and conformations

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