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	hartrees
Energy at 0K	-268.402813
Energy at 298.15K	-268.409821
HF Energy	-268.402813
Nuclear repulsion energy	175.263746

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3032	3024	24.25
2	A'	2982	2974	12.43
3	A'	2972	2965	15.48
4	A'	2944	2936	67.02
5	A'	1709	1705	297.03
6	A'	1480	1476	6.98
7	A'	1464	1460	3.03
8	A'	1389	1386	10.27
9	A'	1362	1359	0.96
10	A'	1354	1350	9.88
11	A'	1113	1110	330.34
12	A'	1096	1093	41.24
13	A'	978	975	26.78
14	A'	805	803	16.83
15	A'	748	746	0.66
16	A'	365	364	4.64
17	A'	215	214	6.58
18	A"	3046	3038	38.37
19	A"	3016	3009	3.48
20	A"	1454	1450	6.51
21	A"	1258	1255	0.77
22	A"	1142	1139	4.15
23	A"	984	982	0.09
24	A"	796	794	0.63
25	A"	340	339	20.80
26	A"	226	225	1.89
27	A"	49	49	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	-2.209	-0.281	0.000
C2	-0.718	-0.587	0.000
O3	0.000	0.703	0.000
C4	1.357	0.638	0.000
O5	2.031	-0.371	0.000
H6	-2.775	-1.223	0.000
H7	-2.496	0.292	0.891
H8	-2.496	0.292	-0.891
H9	-0.409	-1.153	-0.888
H10	-0.409	-1.153	0.888
H11	1.757	1.669	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5217	2.4182	3.6823	4.2401	1.0987	1.0973	1.0973	2.1880	2.1880	4.4191
C2	1.5217		1.4767	2.4098	2.7570	2.1530	2.1737	2.1737	1.0976	1.0976	3.3489
O3	2.4182	1.4767		1.3586	2.2973	3.3780	2.6815	2.6815	2.0983	2.0983	2.0047
C4	3.6823	2.4098	1.3586		1.2135	4.5318	3.9693	3.9693	2.6678	2.6678	1.1056
O5	4.2401	2.7570	2.2973	1.2135		4.8804	4.6602	4.6602	2.7115	2.7115	2.0585
H6	1.0987	2.1530	3.3780	4.5318	4.8804		1.7791	1.7791	2.5281	2.5281	5.3759
H7	1.0973	2.1737	2.6815	3.9693	4.6602	1.7791		1.7814	3.0992	2.5378	4.5577
H8	1.0973	2.1737	2.6815	3.9693	4.6602	1.7791	1.7814		2.5378	3.0992	4.5577
H9	2.1880	1.0976	2.0983	2.6678	2.7115	2.5281	3.0992	2.5378		1.7764	3.6667
H10	2.1880	1.0976	2.0983	2.6678	2.7115	2.5281	2.5378	3.0992	1.7764		3.6667
H11	4.4191	3.3489	2.0047	1.1056	2.0585	5.3759	4.5577	4.5577	3.6667	3.6667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.501	C1	C2	H9	112.291
C1	C2	H10	112.291	C2	C1	H6	109.437
C2	C1	H7	111.164	C2	C1	H8	111.164
C2	O3	C4	116.348	O3	C2	H9	108.289
O3	C2	H10	108.289	O3	C4	O5	126.456
O3	C4	H11	108.454	O5	C4	H11	125.090
H6	C1	H7	108.223	H6	C1	H8	108.223
H7	C1	H8	108.537	H9	C2	H10	108.040

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

using model chemistry: BLYP/TZVP

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	-0.315
2	C	-0.098
3	O	-0.193
4	C	0.187
5	O	-0.298
6	H	0.117
7	H	0.124
8	H	0.124
9	H	0.133
10	H	0.133
11	H	0.087

	x	y	z	Total
	-2.167	0.405	0.000	2.204
CHELPG
AIM
ESP

	x	y	z
x	8.363	0.261	0.000
y	0.261	6.669	0.000
z	0.000	0.000	5.157

<r²>	139.876
(<r²>)^1/2	11.827

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

using model chemistry: BLYP/TZVP

States and conformations

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