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	hartrees
Energy at 0K	-307.716733
Energy at 298.15K
HF Energy	-307.716733
Nuclear repulsion energy	241.052102

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'	3078	3069	8.62	69.08	0.65	0.79
2	A'	3026	3017	27.08	81.10	0.68	0.81
3	A'	2979	2970	5.82	129.92	0.01	0.01
4	A'	2975	2966	14.45	121.54	0.06	0.11
5	A'	2967	2958	18.37	178.66	0.01	0.01
6	A'	1716	1711	222.22	3.85	0.30	0.46
7	A'	1483	1478	4.66	1.15	0.72	0.84
8	A'	1464	1459	2.99	12.92	0.75	0.86
9	A'	1439	1435	14.34	9.01	0.66	0.79
10	A'	1383	1379	5.76	2.54	0.67	0.80
11	A'	1363	1359	15.60	0.50	0.59	0.74
12	A'	1352	1348	14.69	2.84	0.67	0.80
13	A'	1190	1187	347.46	0.91	0.35	0.52
14	A'	1098	1095	7.93	5.74	0.12	0.22
15	A'	1003	1000	165.25	2.33	0.69	0.81
16	A'	977	975	2.87	1.78	0.25	0.39
17	A'	900	897	17.36	1.57	0.08	0.15
18	A'	815	812	9.75	8.62	0.27	0.43
19	A'	611	609	3.04	9.07	0.28	0.44
20	A'	416	415	0.82	0.49	0.57	0.73
21	A'	354	353	7.68	4.09	0.29	0.45
22	A'	186	185	4.76	0.44	0.60	0.75
23	A"	3036	3027	41.61	17.78	0.75	0.86
24	A"	3029	3020	6.81	60.69	0.75	0.86
25	A"	3004	2995	4.59	95.23	0.75	0.86
26	A"	1453	1449	5.78	9.01	0.75	0.86
27	A"	1444	1440	7.08	7.98	0.75	0.86
28	A"	1255	1252	0.74	5.29	0.75	0.86
29	A"	1143	1140	3.13	1.09	0.75	0.86
30	A"	1034	1031	4.30	0.02	0.75	0.86
31	A"	794	791	0.76	0.12	0.75	0.86
32	A"	586	584	3.57	0.72	0.75	0.86
33	A"	253	252	1.02	0.03	0.75	0.86
34	A"	148	148	4.03	0.04	0.75	0.86
35	A"	55	55	0.37	0.19	0.75	0.86
36	A"	24	24	0.47	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.332	0.034	0.000
C2	-0.922	-0.529	0.000
O3	0.000	0.484	0.000
O4	-0.631	-1.710	0.000
C5	1.408	0.069	0.000
C6	2.257	1.332	0.000
H7	-3.050	-0.789	0.000
H8	-2.488	0.665	0.883
H9	-2.488	0.665	-0.883
H10	1.588	-0.552	0.886
H11	1.588	-0.552	-0.886
H12	3.320	1.061	0.000
H13	2.058	1.941	-0.889
H14	2.058	1.941	0.889

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5178	2.3753	2.4361	3.7402	4.7696	1.0917	1.0965	1.0965	4.0615	4.0615	5.7453	4.8691	4.8691
C2	1.5178		1.3698	1.2168	2.4058	3.6842	2.1437	2.1574	2.1574	2.6623	2.6623	4.5310	3.9723	3.9723
O3	2.3753	1.3698		2.2831	1.4676	2.4113	3.3051	2.6458	2.6458	2.0924	2.0924	3.3702	2.6744	2.6744
O4	2.4361	1.2168	2.2831		2.7063	4.1951	2.5888	3.1413	3.1413	2.6556	2.6556	4.8265	4.6217	4.6217
C5	3.7402	2.4058	1.4676	2.7063		1.5220	4.5399	4.0384	4.0384	1.0964	1.0964	2.1545	2.1725	2.1725
C6	4.7696	3.6842	2.4113	4.1951	1.5220		5.7156	4.8721	4.8721	2.1863	2.1863	1.0972	1.0962	1.0962
H7	1.0917	2.1437	3.3051	2.5888	4.5399	5.7156		1.7914	1.7914	4.7282	4.7282	6.6338	5.8604	5.8604
H8	1.0965	2.1574	2.6458	3.1413	4.0384	4.8721	1.7914		1.7658	4.2533	4.6063	5.8881	5.0434	4.7219
H9	1.0965	2.1574	2.6458	3.1413	4.0384	4.8721	1.7914	1.7658		4.6063	4.2533	5.8881	4.7219	5.0434
H10	4.0615	2.6623	2.0924	2.6556	1.0964	2.1863	4.7282	4.2533	4.6063		1.7712	2.5269	3.0962	2.5371
H11	4.0615	2.6623	2.0924	2.6556	1.0964	2.1863	4.7282	4.6063	4.2533	1.7712		2.5269	2.5371	3.0962
H12	5.7453	4.5310	3.3702	4.8265	2.1545	1.0972	6.6338	5.8881	5.8881	2.5269	2.5269		1.7772	1.7772
H13	4.8691	3.9723	2.6744	4.6217	2.1725	1.0962	5.8604	5.0434	4.7219	3.0962	2.5371	1.7772		1.7782
H14	4.8691	3.9723	2.6744	4.6217	2.1725	1.0962	5.8604	4.7219	5.0434	2.5371	3.0962	1.7772	1.7782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.580	C1	C2	O4	125.600
C2	C1	H7	109.381	C2	C1	H8	110.179
C2	C1	H9	110.179	C2	O3	C5	115.917
O3	C2	O4	123.820	O3	C5	C6	107.513
O3	C5	H10	108.524	O3	C5	H11	108.524
C5	C6	H12	109.623	C5	C6	H13	111.111
C5	C6	H14	111.111	C6	C5	H10	112.209
C6	C5	H11	112.209	H7	C1	H8	109.906
H7	C1	H9	109.906	H8	C1	H9	107.266
H10	C5	H11	107.753	H12	C6	H13	108.246
H12	C6	H14	108.246	H13	C6	H14	108.411

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

using model chemistry: BLYP/cc-pVTZ

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	-0.271
2	C	0.273
3	O	-0.240
4	O	-0.293
5	C	0.043
6	C	-0.264
7	H	0.110
8	H	0.103
9	H	0.103
10	H	0.082
11	H	0.082
12	H	0.088
13	H	0.092
14	H	0.092

	x	y	z	Total
	0.361	1.924	0.000	1.958
CHELPG
AIM
ESP

	x	y	z
x	10.538	0.658	0.000
y	0.658	8.655	0.000
z	0.000	0.000	6.740

<r²>	205.754
(<r²>)^1/2	14.344

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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