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	hartrees
Energy at 0K	-303.709654
Energy at 298.15K
HF Energy	-303.709654
Nuclear repulsion energy	239.280088

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'	3573	3573	1.20	30.24	0.74	0.85
2	A'	3565	3565	0.02	32.77	0.73	0.85
3	A'	3394	3394	0.04	40.18	0.01	0.02
4	A'	3388	3388	2.90	40.74	0.00	0.00
5	A'	3364	3364	2.61	31.15	0.13	0.23
6	A'	1967	1967	82.06	2.40	0.40	0.57
7	A'	1701	1701	4.17	4.12	0.75	0.85
8	A'	1676	1676	3.74	21.77	0.73	0.84
9	A'	1670	1670	7.57	16.09	0.75	0.86
10	A'	1588	1588	2.32	6.52	0.68	0.81
11	A'	1551	1551	10.04	4.46	0.68	0.81
12	A'	1509	1509	10.87	1.48	0.75	0.86
13	A'	1373	1373	269.58	1.30	0.58	0.74
14	A'	1255	1255	8.54	5.12	0.21	0.34
15	A'	1187	1187	1.92	5.38	0.69	0.81
16	A'	1083	1083	6.58	1.46	0.30	0.47
17	A'	1009	1009	2.88	3.21	0.74	0.85
18	A'	930	930	3.24	7.12	0.21	0.35
19	A'	630	630	8.73	7.39	0.37	0.54
20	A'	411	411	0.28	0.24	0.73	0.85
21	A'	367	367	6.01	2.43	0.40	0.57
22	A'	194	194	2.54	0.16	0.61	0.76
23	A"	3568	3568	0.01	21.35	0.75	0.86
24	A"	3552	3552	1.08	28.22	0.75	0.86
25	A"	3464	3464	2.50	25.08	0.75	0.86
26	A"	1684	1684	3.18	17.95	0.75	0.86
27	A"	1667	1667	4.73	16.87	0.75	0.86
28	A"	1376	1376	0.02	13.40	0.75	0.86
29	A"	1244	1244	6.75	2.95	0.75	0.86
30	A"	1121	1121	8.24	0.88	0.75	0.86
31	A"	871	871	1.07	0.03	0.75	0.86
32	A"	563	563	3.92	0.93	0.75	0.86
33	A"	220	220	1.23	0.01	0.75	0.86
34	A"	140	140	2.43	0.01	0.75	0.86
35	A"	67	67	0.00	0.34	0.75	0.86
36	A"	51	51	0.13	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.369	0.099	0.000
C2	-0.939	-0.493	0.000
O3	0.000	0.559	0.000
O4	-0.622	-1.689	0.000
C5	1.361	0.018	0.000
C6	2.337	1.214	0.000
H7	-3.101	-0.715	0.000
H8	-2.515	0.723	0.889
H9	-2.515	0.723	-0.889
H10	1.521	-0.618	0.891
H11	1.521	-0.618	-0.891
H12	3.370	0.849	0.000
H13	2.179	1.832	-0.890
H14	2.179	1.832	0.890

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5480	2.4134	2.4993	3.7308	4.8363	1.0947	1.0963	1.0963	4.0551	4.0551	5.7878	4.9483	4.9483
C2	1.5480		1.4104	1.2366	2.3558	3.6938	2.1738	2.1804	2.1804	2.6197	2.6197	4.5130	3.9904	3.9904
O3	2.4134	1.4104		2.3326	1.4646	2.4268	3.3529	2.6726	2.6726	2.1201	2.1201	3.3824	2.6763	2.6763
O4	2.4993	1.2366	2.3326		2.6165	4.1452	2.6633	3.1919	3.1919	2.5568	2.5568	4.7306	4.5869	4.5869
C5	3.7308	2.3558	1.4646	2.6165		1.5437	4.5219	4.0385	4.0385	1.1065	1.1065	2.1742	2.1804	2.1804
C6	4.8363	3.6938	2.4268	4.1452	1.5437		5.7701	4.9571	4.9571	2.1942	2.1942	1.0956	1.0953	1.0953
H7	1.0947	2.1738	3.3529	2.6633	4.5219	5.7701		1.7894	1.7894	4.7089	4.7089	6.6575	5.9301	5.9301
H8	1.0963	2.1804	2.6726	3.1919	4.0385	4.9571	1.7894		1.7790	4.2532	4.6109	5.9531	5.1415	4.8236
H9	1.0963	2.1804	2.6726	3.1919	4.0385	4.9571	1.7894	1.7790		4.6109	4.2532	5.9531	4.8236	5.1415
H10	4.0551	2.6197	2.1201	2.5568	1.1065	2.1942	4.7089	4.2532	4.6109		1.7827	2.5225	3.0999	2.5369
H11	4.0551	2.6197	2.1201	2.5568	1.1065	2.1942	4.7089	4.6109	4.2532	1.7827		2.5225	2.5369	3.0999
H12	5.7878	4.5130	3.3824	4.7306	2.1742	1.0956	6.6575	5.9531	5.9531	2.5225	2.5225		1.7824	1.7824
H13	4.9483	3.9904	2.6763	4.5869	2.1804	1.0953	5.9301	5.1415	4.8236	3.0999	2.5369	1.7824		1.7804
H14	4.9483	3.9904	2.6763	4.5869	2.1804	1.0953	5.9301	4.8236	5.1415	2.5369	3.0999	1.7824	1.7804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.239	C1	C2	O4	127.313
C2	C1	H7	109.492	C2	C1	H8	109.916
C2	C1	H9	109.916	C2	O3	C5	110.032
O3	C2	O4	123.447	O3	C5	C6	107.522
O3	C5	H10	110.319	O3	C5	H11	110.319
C5	C6	H12	109.764	C5	C6	H13	110.271
C5	C6	H14	110.271	C6	C5	H10	110.691
C6	C5	H11	110.691	H7	C1	H8	109.517
H7	C1	H9	109.517	H8	C1	H9	108.465
H10	C5	H11	107.322	H12	C6	H13	108.884
H12	C6	H14	108.884	H13	C6	H14	108.733

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

using model chemistry: M06-2X/STO-3G

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	-0.235
2	C	0.239
3	O	-0.200
4	O	-0.226
5	C	-0.030
6	C	-0.214
7	H	0.089
8	H	0.090
9	H	0.090
10	H	0.079
11	H	0.079
12	H	0.079
13	H	0.080
14	H	0.080

	x	y	z	Total
	0.261	0.987	0.000	1.021
CHELPG
AIM
ESP

	x	y	z
x	5.049	0.327	0.000
y	0.327	4.126	0.000
z	0.000	0.000	2.697

<r²>	204.837
(<r²>)^1/2	14.312

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

using model chemistry: M06-2X/STO-3G

States and conformations

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