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	hartrees
Energy at 0K	-268.243513
Energy at 298.15K	-268.250531
HF Energy	-268.243513
Nuclear repulsion energy	176.624381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3076	3076	23.47
2	A'	3001	3001	16.86
3	A'	2996	2996	16.87
4	A'	2955	2955	82.51
5	A'	1771	1771	252.83
6	A'	1486	1486	5.94
7	A'	1467	1467	2.24
8	A'	1389	1389	9.52
9	A'	1372	1372	1.11
10	A'	1361	1361	6.52
11	A'	1160	1160	340.84
12	A'	1106	1106	10.55
13	A'	1005	1005	24.31
14	A'	828	828	11.98
15	A'	769	769	0.98
16	A'	370	370	5.11
17	A'	220	220	6.02
18	A"	3083	3083	35.89
19	A"	3043	3043	9.79
20	A"	1458	1458	4.24
21	A"	1265	1265	0.90
22	A"	1154	1154	3.95
23	A"	1006	1006	0.07
24	A"	792	792	0.80
25	A"	345	345	16.32
26	A"	222	222	1.33
27	A"	37	37	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	-2.191	-0.274	0.000
C2	-0.701	-0.569	0.000
O3	0.000	0.707	0.000
C4	1.345	0.625	0.000
O5	2.002	-0.389	0.000
H6	-2.753	-1.217	0.000
H7	-2.477	0.300	0.890
H8	-2.477	0.300	-0.890
H9	-0.390	-1.138	-0.886
H10	-0.390	-1.138	0.886
H11	1.754	1.653	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5190	2.4004	3.6482	4.1939	1.0977	1.0970	1.0970	2.1854	2.1854	4.3899
C2	1.5190		1.4561	2.3687	2.7084	2.1515	2.1684	2.1684	1.0982	1.0982	3.3111
O3	2.4004	1.4561		1.3477	2.2821	3.3583	2.6632	2.6632	2.0843	2.0843	1.9925
C4	3.6482	2.3687	1.3477		1.2075	4.4923	3.9376	3.9376	2.6276	2.6276	1.1070
O5	4.1939	2.7084	2.2821	1.2075		4.8256	4.6177	4.6177	2.6583	2.6583	2.0574
H6	1.0977	2.1515	3.3583	4.4923	4.8256		1.7803	1.7803	2.5245	2.5245	5.3425
H7	1.0970	2.1684	2.6632	3.9376	4.6177	1.7803		1.7802	3.0951	2.5347	4.5298
H8	1.0970	2.1684	2.6632	3.9376	4.6177	1.7803	1.7802		2.5347	3.0951	4.5298
H9	2.1854	1.0982	2.0843	2.6276	2.6583	2.5245	3.0951	2.5347		1.7722	3.6297
H10	2.1854	1.0982	2.0843	2.6276	2.6583	2.5245	2.5347	3.0951	1.7722		3.6297
H11	4.3899	3.3111	1.9925	1.1070	2.0574	5.3425	4.5298	4.5298	3.6297	3.6297

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.558	C1	C2	H9	112.241
C1	C2	H10	112.241	C2	C1	H6	109.567
C2	C1	H7	110.944	C2	C1	H8	110.944
C2	O3	C4	115.251	O3	C2	H9	108.560
O3	C2	H10	108.560	O3	C4	O5	126.451
O3	C4	H11	108.131	O5	C4	H11	125.418
H6	C1	H7	108.425	H6	C1	H8	108.425
H7	C1	H8	108.462	H9	C2	H10	107.575

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

using model chemistry: B97D3/6-31G(2df,p)

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	-0.397
2	C	-0.046
3	O	-0.212
4	C	0.192
5	O	-0.304
6	H	0.129
7	H	0.136
8	H	0.136
9	H	0.130
10	H	0.130
11	H	0.106

	x	y	z	Total
	-2.021	0.464	0.000	2.074
CHELPG
AIM
ESP

	x	y	z
x	7.638	0.398	0.000
y	0.398	5.992	0.000
z	0.000	0.000	4.625

<r²>	136.701
(<r²>)^1/2	11.692

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

using model chemistry: B97D3/6-31G(2df,p)

States and conformations

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