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	hartrees
Energy at 0K	-307.671977
Energy at 298.15K
HF Energy	-307.671977
Nuclear repulsion energy	243.900557

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'	3203	3203	5.76	55.59	0.68	0.81
2	A'	3151	3151	21.77	67.94	0.69	0.81
3	A'	3082	3082	17.47	82.84	0.05	0.10
4	A'	3077	3077	1.25	200.37	0.00	0.01
5	A'	3064	3064	17.02	180.44	0.00	0.01
6	A'	1821	1821	278.10	7.61	0.23	0.37
7	A'	1499	1499	7.18	1.00	0.75	0.85
8	A'	1476	1476	2.57	6.82	0.75	0.86
9	A'	1449	1449	14.71	5.53	0.60	0.75
10	A'	1420	1420	10.57	1.43	0.75	0.86
11	A'	1389	1389	102.38	0.36	0.62	0.77
12	A'	1368	1368	11.37	0.86	0.30	0.46
13	A'	1285	1285	366.14	1.16	0.62	0.77
14	A'	1140	1140	9.61	7.97	0.10	0.19
15	A'	1096	1096	96.65	1.86	0.75	0.86
16	A'	1010	1010	9.05	1.09	0.16	0.27
17	A'	966	966	5.98	2.59	0.12	0.21
18	A'	869	869	7.07	6.19	0.21	0.35
19	A'	646	646	6.60	7.47	0.20	0.33
20	A'	429	429	0.97	0.28	0.64	0.78
21	A'	369	369	9.23	3.21	0.21	0.34
22	A'	194	194	5.81	0.38	0.53	0.69
23	A"	3158	3158	35.08	16.36	0.75	0.86
24	A"	3155	3155	4.16	51.70	0.75	0.86
25	A"	3128	3128	4.03	79.83	0.75	0.86
26	A"	1465	1465	6.96	5.05	0.75	0.86
27	A"	1457	1457	8.30	4.21	0.75	0.86
28	A"	1287	1287	1.16	3.68	0.75	0.86
29	A"	1170	1170	3.47	0.30	0.75	0.86
30	A"	1055	1055	5.92	0.06	0.75	0.86
31	A"	802	802	0.95	0.21	0.75	0.86
32	A"	610	610	4.44	0.34	0.75	0.86
33	A"	258	258	1.01	0.01	0.75	0.86
34	A"	156	156	4.57	0.03	0.75	0.86
35	A"	65	65	0.42	0.20	0.75	0.86
36	A"	36	36	0.36	0.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.308	0.032	0.000
C2	-0.909	-0.512	0.000
O3	0.000	0.480	0.000
O4	-0.613	-1.684	0.000
C5	1.377	0.064	0.000
C6	2.233	1.307	0.000
H7	-3.019	-0.795	0.000
H8	-2.463	0.663	0.883
H9	-2.463	0.663	-0.883
H10	1.556	-0.558	0.885
H11	1.556	-0.558	-0.885
H12	3.292	1.023	0.000
H13	2.041	1.918	-0.890
H14	2.041	1.918	0.890

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5011	2.3509	2.4117	3.6853	4.7166	1.0910	1.0959	1.0959	4.0072	4.0072	5.6867	4.8227	4.8227
C2	1.5011		1.3454	1.2084	2.3576	3.6307	2.1290	2.1386	2.1386	2.6188	2.6188	4.4723	3.9237	3.9237
O3	2.3509	1.3454		2.2490	1.4387	2.3815	3.2772	2.6225	2.6225	2.0690	2.0690	3.3364	2.6502	2.6502
O4	2.4117	1.2084	2.2490		2.6489	4.1288	2.5646	3.1153	3.1153	2.5985	2.5985	4.7512	4.5612	4.5612
C5	3.6853	2.3576	1.4387	2.6489		1.5092	4.4794	3.9853	3.9853	1.0964	1.0964	2.1411	2.1603	2.1603
C6	4.7166	3.6307	2.3815	4.1288	1.5092		5.6573	4.8214	4.8214	2.1731	2.1731	1.0964	1.0959	1.0959
H7	1.0910	2.1290	3.2772	2.5646	4.4794	5.6573		1.7929	1.7929	4.6652	4.6652	6.5675	5.8097	5.8097
H8	1.0959	2.1386	2.6225	3.1153	3.9853	4.8214	1.7929		1.7661	4.1996	4.5565	5.8330	4.9999	4.6751
H9	1.0959	2.1386	2.6225	3.1153	3.9853	4.8214	1.7929	1.7661		4.5565	4.1996	5.8330	4.6751	4.9999
H10	4.0072	2.6188	2.0690	2.5985	1.0964	2.1731	4.6652	4.1996	4.5565		1.7694	2.5094	3.0846	2.5232
H11	4.0072	2.6188	2.0690	2.5985	1.0964	2.1731	4.6652	4.5565	4.1996	1.7694		2.5094	2.5232	3.0846
H12	5.6867	4.4723	3.3364	4.7512	2.1411	1.0964	6.5675	5.8330	5.8330	2.5094	2.5094		1.7770	1.7770
H13	4.8227	3.9237	2.6502	4.5612	2.1603	1.0959	5.8097	4.9999	4.6751	3.0846	2.5232	1.7770		1.7792
H14	4.8227	3.9237	2.6502	4.5612	2.1603	1.0959	5.8097	4.6751	4.9999	2.5232	3.0846	1.7770	1.7792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.236	C1	C2	O4	125.422
C2	C1	H7	109.415	C2	C1	H8	109.884
C2	C1	H9	109.884	C2	O3	C5	115.691
O3	C2	O4	123.342	O3	C5	C6	107.749
O3	C5	H10	108.650	O3	C5	H11	108.650
C5	C6	H12	109.503	C5	C6	H13	111.056
C5	C6	H14	111.056	C6	C5	H10	112.055
C6	C5	H11	112.055	H7	C1	H8	110.135
H7	C1	H9	110.135	H8	C1	H9	107.364
H10	C5	H11	107.591	H12	C6	H13	108.302
H12	C6	H14	108.302	H13	C6	H14	108.537

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

using model chemistry: mPW1PW91/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	0.775
2	C	0.477
3	O	-0.608
4	O	-0.888
5	C	1.857
6	C	0.070
7	H	-0.249
8	H	-0.009
9	H	-0.009
10	H	-0.491
11	H	-0.491
12	H	-0.260
13	H	-0.086
14	H	-0.086

	x	y	z	Total
	0.282	2.075	0.000	2.094
CHELPG
AIM
ESP

	x	y	z
x	10.312	0.582	0.000
y	0.582	8.884	0.000
z	0.000	0.000	6.978

<r²>	200.828
(<r²>)^1/2	14.171

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

using model chemistry: mPW1PW91/daug-cc-pVDZ

States and conformations

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