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	hartrees
Energy at 0K	-266.902295
Energy at 298.15K	-266.909336
HF Energy	-266.902295
Nuclear repulsion energy	175.090623

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3025	18.97
2	A'	3080	2972	8.47
3	A'	3069	2961	10.36
4	A'	3064	2956	69.66
5	A'	1734	1673	191.45
6	A'	1576	1521	9.68
7	A'	1564	1509	5.36
8	A'	1466	1415	9.35
9	A'	1405	1356	9.39
10	A'	1401	1352	5.60
11	A'	1159	1119	344.18
12	A'	1142	1102	18.02
13	A'	1016	980	15.10
14	A'	830	801	8.66
15	A'	777	750	2.61
16	A'	365	352	8.17
17	A'	215	207	6.94
18	A"	3149	3039	31.30
19	A"	3117	3007	5.71
20	A"	1553	1499	7.08
21	A"	1312	1266	0.00
22	A"	1188	1146	6.21
23	A"	1043	1006	0.06
24	A"	843	814	1.96
25	A"	339	327	25.10
26	A"	225	217	1.91
27	A"	28	27	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	-2.201	-0.247	0.000
C2	-0.717	-0.593	0.000
O3	0.000	0.714	0.000
C4	1.368	0.630	0.000
O5	2.008	-0.412	0.000
H6	-2.801	-1.163	0.000
H7	-2.449	0.340	0.888
H8	-2.449	0.340	-0.888
H9	-0.419	-1.160	-0.887
H10	-0.419	-1.160	0.887
H11	1.774	1.647	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5239	2.4018	3.6753	4.2119	1.0948	1.0934	1.0934	2.1896	2.1896	4.4034
C2	1.5239		1.4907	2.4173	2.7306	2.1605	2.1588	2.1588	1.0935	1.0935	3.3502
O3	2.4018	1.4907		1.3705	2.3018	3.3716	2.6317	2.6317	2.1146	2.1146	2.0045
C4	3.6753	2.4173	1.3705		1.2229	4.5381	3.9296	3.9296	2.6801	2.6801	1.0951
O5	4.2119	2.7306	2.3018	1.2229		4.8668	4.6062	4.6062	2.6895	2.6895	2.0724
H6	1.0948	2.1605	3.3716	4.5381	4.8668		1.7814	1.7814	2.5415	2.5415	5.3691
H7	1.0934	2.1588	2.6317	3.9296	4.6062	1.7814		1.7759	3.0856	2.5243	4.5089
H8	1.0934	2.1588	2.6317	3.9296	4.6062	1.7814	1.7759		2.5243	3.0856	4.5089
H9	2.1896	1.0935	2.1146	2.6801	2.6895	2.5415	3.0856	2.5243		1.7730	3.6707
H10	2.1896	1.0935	2.1146	2.6801	2.6895	2.5415	2.5243	3.0856	1.7730		3.6707
H11	4.4034	3.3502	2.0045	1.0951	2.0724	5.3691	4.5089	4.5089	3.6707	3.6707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	105.629	C1	C2	H9	112.517
C1	C2	H10	112.517	C2	C1	H6	110.103
C2	C1	H7	110.055	C2	C1	H8	110.055
C2	O3	C4	115.249	O3	C2	H9	108.858
O3	C2	H10	108.858	O3	C4	O5	125.038
O3	C4	H11	108.268	O5	C4	H11	126.694
H6	C1	H7	108.995	H6	C1	H8	108.995
H7	C1	H8	108.604	H9	C2	H10	108.336

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

using model chemistry: B3LYP/3-21G

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	-0.578
2	C	-0.162
3	O	-0.489
4	C	0.439
5	O	-0.461
6	H	0.196
7	H	0.211
8	H	0.211
9	H	0.217
10	H	0.217
11	H	0.199

	x	y	z	Total
	-1.817	0.333	0.000	1.847
CHELPG
AIM
ESP

	x	y	z
x	6.598	0.330	0.000
y	0.330	5.212	0.000
z	0.000	0.000	3.706

<r²>	138.280
(<r²>)^1/2	11.759

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

using model chemistry: B3LYP/3-21G

States and conformations

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