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	hartrees
Energy at 0K	-305.900177
Energy at 298.15K
HF Energy	-305.900177
Nuclear repulsion energy	245.522489

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'	3326	3020	11.04	70.79	0.69	0.82
2	A'	3266	2966	40.97	75.36	0.69	0.82
3	A'	3227	2930	16.57	119.76	0.12	0.21
4	A'	3207	2912	4.74	128.61	0.01	0.02
5	A'	3187	2894	24.52	110.06	0.01	0.03
6	A'	2006	1821	356.73	3.71	0.71	0.83
7	A'	1631	1481	3.66	2.75	0.75	0.85
8	A'	1598	1451	3.37	15.16	0.73	0.85
9	A'	1567	1423	21.99	7.67	0.74	0.85
10	A'	1558	1415	5.66	6.69	0.52	0.68
11	A'	1526	1385	148.12	1.60	0.75	0.85
12	A'	1498	1360	11.19	0.49	0.50	0.66
13	A'	1410	1280	483.84	0.72	0.75	0.85
14	A'	1234	1120	39.19	7.67	0.15	0.27
15	A'	1182	1073	89.38	3.53	0.59	0.74
16	A'	1094	993	4.26	2.61	0.25	0.40
17	A'	1028	934	4.85	2.10	0.37	0.54
18	A'	945	858	12.75	7.72	0.32	0.49
19	A'	691	628	12.98	7.56	0.31	0.47
20	A'	458	415	1.13	0.25	0.65	0.79
21	A'	397	361	11.48	2.30	0.30	0.46
22	A'	207	188	5.63	0.29	0.67	0.80
23	A"	3288	2985	65.34	2.72	0.75	0.86
24	A"	3282	2980	7.75	65.37	0.75	0.86
25	A"	3261	2961	1.22	119.76	0.75	0.86
26	A"	1580	1435	5.62	12.82	0.75	0.86
27	A"	1575	1430	7.06	12.07	0.75	0.86
28	A"	1402	1273	1.78	7.02	0.75	0.86
29	A"	1277	1160	5.98	0.55	0.75	0.86
30	A"	1164	1057	10.69	0.29	0.75	0.86
31	A"	870	790	0.08	0.15	0.75	0.86
32	A"	665	604	11.61	1.05	0.75	0.86
33	A"	289	262	1.11	0.01	0.75	0.86
34	A"	157	142	5.20	0.01	0.75	0.86
35	A"	99	90	0.16	0.06	0.75	0.86
36	A"	75	69	0.81	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.295	-0.007	0.000
C2	-0.889	-0.535	0.000
O3	0.000	0.450	0.000
O4	-0.592	-1.684	0.000
C5	1.378	0.088	0.000
C6	2.186	1.365	0.000
H7	-2.996	-0.837	0.000
H8	-2.449	0.618	0.880
H9	-2.449	0.618	-0.880
H10	1.586	-0.520	0.880
H11	1.586	-0.520	-0.880
H12	3.252	1.129	0.000
H13	1.964	1.964	-0.885
H14	1.964	1.964	0.885

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5020	2.3400	2.3900	3.6742	4.6862	1.0861	1.0903	1.0903	4.0123	4.0123	5.6620	4.7757	4.7757
C2	1.5020		1.3269	1.1866	2.3510	3.6146	2.1288	2.1303	2.1303	2.6266	2.6266	4.4627	3.8947	3.8947
O3	2.3400	1.3269		2.2147	1.4247	2.3697	3.2607	2.6075	2.6075	2.0566	2.0566	3.3220	2.6330	2.6330
O4	2.3900	1.1866	2.2147		2.6499	4.1251	2.5491	3.0857	3.0857	2.6218	2.6218	4.7636	4.5416	4.5416
C5	3.6742	2.3510	1.4247	2.6499		1.5113	4.4709	3.9623	3.9623	1.0893	1.0893	2.1437	2.1555	2.1555
C6	4.6862	3.6146	2.3697	4.1251	1.5113		5.6304	4.7762	4.7762	2.1651	2.1651	1.0918	1.0912	1.0912
H7	1.0861	2.1288	3.2607	2.5491	4.4709	5.6304		1.7860	1.7860	4.6767	4.6767	6.5500	5.7645	5.7645
H8	1.0903	2.1303	2.6075	3.0857	3.9623	4.7762	1.7860		1.7597	4.1923	4.5465	5.7907	4.9395	4.6135
H9	1.0903	2.1303	2.6075	3.0857	3.9623	4.7762	1.7860	1.7597		4.5465	4.1923	5.7907	4.6135	4.9395
H10	4.0123	2.6266	2.0566	2.6218	1.0893	2.1651	4.6767	4.1923	4.5465		1.7593	2.5038	3.0703	2.5126
H11	4.0123	2.6266	2.0566	2.6218	1.0893	2.1651	4.6767	4.5465	4.1923	1.7593		2.5038	2.5126	3.0703
H12	5.6620	4.4627	3.3220	4.7636	2.1437	1.0918	6.5500	5.7907	5.7907	2.5038	2.5038		1.7714	1.7714
H13	4.7757	3.8947	2.6330	4.5416	2.1555	1.0912	5.7645	4.9395	4.6135	3.0703	2.5126	1.7714		1.7697
H14	4.7757	3.8947	2.6330	4.5416	2.1555	1.0912	5.7645	4.6135	4.9395	2.5126	3.0703	1.7714	1.7697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.471	C1	C2	O4	125.066
C2	C1	H7	109.628	C2	C1	H8	109.496
C2	C1	H9	109.496	C2	O3	C5	117.343
O3	C2	O4	123.462	O3	C5	C6	107.592
O3	C5	H10	109.054	O3	C5	H11	109.054
C5	C6	H12	109.829	C5	C6	H13	110.801
C5	C6	H14	110.801	C6	C5	H10	111.691
C6	C5	H11	111.691	H7	C1	H8	110.292
H7	C1	H9	110.292	H8	C1	H9	107.605
H10	C5	H11	107.710	H12	C6	H13	108.482
H12	C6	H14	108.482	H13	C6	H14	108.375

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

using model chemistry: HF/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	0.002
2	C	0.313
3	O	-0.443
4	O	-0.368
5	C	0.157
6	C	-0.044
7	H	0.060
8	H	0.062
9	H	0.062
10	H	0.040
11	H	0.040
12	H	0.034
13	H	0.042
14	H	0.042

	x	y	z	Total
	0.197	2.058	0.000	2.068
CHELPG
AIM
ESP

	x	y	z
x	7.893	0.362	0.000
y	0.362	7.079	0.000
z	0.000	0.000	5.609

<r²>	199.143
(<r²>)^1/2	14.112

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

using model chemistry: HF/cc-pVDZ

States and conformations

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