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	hartrees
Energy at 0K	-268.464942
Energy at 298.15K	-268.472057
HF Energy	-268.464942
Nuclear repulsion energy	177.277233

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3111	3111	29.19
2	A'	3056	3056	12.43
3	A'	3040	3040	16.94
4	A'	3035	3035	77.12
5	A'	1791	1791	299.41
6	A'	1529	1529	6.41
7	A'	1512	1512	2.49
8	A'	1429	1429	12.67
9	A'	1397	1397	0.65
10	A'	1390	1390	5.84
11	A'	1192	1192	388.67
12	A'	1132	1132	14.39
13	A'	1025	1025	21.92
14	A'	851	851	15.04
15	A'	782	782	1.11
16	A'	371	371	6.21
17	A'	220	220	6.67
18	A"	3123	3123	47.21
19	A"	3094	3094	4.45
20	A"	1499	1499	6.29
21	A"	1294	1294	1.32
22	A"	1179	1179	4.47
23	A"	1032	1032	0.00
24	A"	803	803	0.66
25	A"	352	352	21.48
26	A"	230	230	1.80
27	A"	49	49	0.66

Atom	x (Å)	y (Å)	z (Å)
C1	-2.181	-0.274	0.000
C2	-0.696	-0.573	0.000
O3	0.000	0.706	0.000
C4	1.341	0.628	0.000
O5	1.987	-0.388	0.000
H6	-2.745	-1.211	0.000
H7	-2.461	0.299	0.887
H8	-2.461	0.299	-0.887
H9	-0.384	-1.134	-0.884
H10	-0.384	-1.134	0.884
H11	1.755	1.646	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5147	2.3908	3.6354	4.1699	1.0937	1.0925	1.0925	2.1796	2.1796	4.3790
C2	1.5147		1.4558	2.3645	2.6898	2.1458	2.1593	2.1593	1.0928	1.0928	3.3061
O3	2.3908	1.4558		1.3430	2.2684	3.3478	2.6475	2.6475	2.0772	2.0772	1.9908
C4	3.6354	2.3645	1.3430		1.2042	4.4804	3.9179	3.9179	2.6196	2.6196	1.0990
O5	4.1699	2.6898	2.2684	1.2042		4.8033	4.5878	4.5878	2.6387	2.6387	2.0471
H6	1.0937	2.1458	3.3478	4.4804	4.8033		1.7741	1.7741	2.5220	2.5220	5.3300
H7	1.0925	2.1593	2.6475	3.9179	4.5878	1.7741		1.7741	3.0831	2.5236	4.5139
H8	1.0925	2.1593	2.6475	3.9179	4.5878	1.7741	1.7741		2.5236	3.0831	4.5139
H9	2.1796	1.0928	2.0772	2.6196	2.6387	2.5220	3.0831	2.5236		1.7683	3.6175
H10	2.1796	1.0928	2.0772	2.6196	2.6387	2.5220	2.5236	3.0831	1.7683		3.6175
H11	4.3790	3.3061	1.9908	1.0990	2.0471	5.3300	4.5139	4.5139	3.6175	3.6175

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.176	C1	C2	H9	112.412
C1	C2	H10	112.412	C2	C1	H6	109.648
C2	C1	H7	110.791	C2	C1	H8	110.791
C2	O3	C4	115.246	O3	C2	H9	108.340
O3	C2	H10	108.340	O3	C4	O5	125.796
O3	C4	H11	108.812	O5	C4	H11	125.392
H6	C1	H7	108.488	H6	C1	H8	108.488
H7	C1	H8	108.569	H9	C2	H10	108.017

All results from a given calculation for HCOOC₂H₅ (Ethyl formate)

using model chemistry: TPSSh/6-311G**

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	-0.312
2	C	-0.045
3	O	-0.315
4	C	0.296
5	O	-0.345
6	H	0.115
7	H	0.121
8	H	0.121
9	H	0.133
10	H	0.133
11	H	0.098

	x	y	z	Total
	-1.963	0.503	0.000	2.026
CHELPG
AIM
ESP

	x	y	z
x	7.456	0.256	0.000
y	0.256	6.000	0.000
z	0.000	0.000	4.567

<r²>	135.891
(<r²>)^1/2	11.657

All results from a given calculation for HCOOC2H5 (Ethyl formate)

using model chemistry: TPSSh/6-311G**

States and conformations

All results from a given calculation for HCOOC₂H₅ (Ethyl formate)