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	hartrees
Energy at 0K	-268.489287
Energy at 298.15K	-268.496442
HF Energy	-268.489287
Nuclear repulsion energy	177.489347

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3106	3002	22.62
2	A'	3053	2951	11.67
3	A'	3040	2939	14.01
4	A'	3030	2929	66.72
5	A'	1796	1736	307.63
6	A'	1521	1470	7.20
7	A'	1500	1450	2.57
8	A'	1425	1378	11.71
9	A'	1400	1353	0.57
10	A'	1397	1350	3.80
11	A'	1204	1164	403.79
12	A'	1132	1094	10.81
13	A'	1025	991	21.73
14	A'	853	824	14.23
15	A'	788	762	1.00
16	A'	380	367	5.21
17	A'	224	217	7.07
18	A"	3115	3011	36.85
19	A"	3086	2983	2.73
20	A"	1488	1438	6.27
21	A"	1297	1254	1.29
22	A"	1181	1141	4.00
23	A"	1041	1007	0.02
24	A"	813	786	0.76
25	A"	345	333	20.45
26	A"	230	222	1.88
27	A"	58	56	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	-2.183	-0.282	0.000
C2	-0.700	-0.576	0.000
O3	0.000	0.693	0.000
C4	1.337	0.634	0.000
O5	2.000	-0.366	0.000
H6	-2.743	-1.217	0.000
H7	-2.468	0.288	0.884
H8	-2.468	0.288	-0.884
H9	-0.393	-1.141	-0.880
H10	-0.393	-1.141	0.880
H11	1.741	1.654	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5115	2.3905	3.6363	4.1836	1.0904	1.0898	1.0898	2.1716	2.1716	4.3748
C2	1.5115		1.4499	2.3690	2.7084	2.1407	2.1572	2.1572	1.0900	1.0900	3.3062
O3	2.3905	1.4499		1.3380	2.2635	3.3426	2.6524	2.6524	2.0723	2.0723	1.9881
C4	3.6363	2.3690	1.3380		1.1999	4.4795	3.9209	3.9209	2.6299	2.6299	1.0973
O5	4.1836	2.7084	2.2635	1.1999		4.8185	4.6012	4.6012	2.6651	2.6651	2.0366
H6	1.0904	2.1407	3.3426	4.4795	4.8185		1.7675	1.7675	2.5102	2.5102	5.3239
H7	1.0898	2.1572	2.6524	3.9209	4.6012	1.7675		1.7681	3.0756	2.5192	4.5118
H8	1.0898	2.1572	2.6524	3.9209	4.6012	1.7675	1.7681		2.5192	3.0756	4.5118
H9	2.1716	1.0900	2.0723	2.6299	2.6651	2.5102	3.0756	2.5192		1.7607	3.6247
H10	2.1716	1.0900	2.0723	2.6299	2.6651	2.5102	2.5192	3.0756	1.7607		3.6247
H11	4.3748	3.3062	1.9881	1.0973	2.0366	5.3239	4.5118	4.5118	3.6247	3.6247

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.631	C1	C2	H9	112.160
C1	C2	H10	112.160	C2	C1	H6	109.658
C2	C1	H7	111.007	C2	C1	H8	111.007
C2	O3	C4	116.310	O3	C2	H9	108.521
O3	C2	H10	108.521	O3	C4	O5	126.130
O3	C4	H11	109.047	O5	C4	H11	124.823
H6	C1	H7	108.328	H6	C1	H8	108.328
H7	C1	H8	108.429	H9	C2	H10	107.741

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

using model chemistry: B3LYP/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	-0.280
2	C	0.033
3	O	-0.224
4	C	0.227
5	O	-0.309
6	H	0.095
7	H	0.101
8	H	0.101
9	H	0.093
10	H	0.093
11	H	0.069

	x	y	z	Total
	-2.079	0.541	0.000	2.148
CHELPG
AIM
ESP

	x	y	z
x	7.926	0.286	0.000
y	0.286	6.371	0.000
z	0.000	0.000	4.995

<r²>	136.422
(<r²>)^1/2	11.680

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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