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	hartrees
Energy at 0K	-266.621684
Energy at 298.15K	-266.628769
HF Energy	-266.621684
Nuclear repulsion energy	175.947876

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3037	14.08
2	A'	3097	2973	4.12
3	A'	3095	2971	66.50
4	A'	3086	2962	9.87
5	A'	1764	1693	198.47
6	A'	1572	1509	11.99
7	A'	1561	1498	5.31
8	A'	1464	1405	15.24
9	A'	1409	1353	5.64
10	A'	1405	1349	4.16
11	A'	1192	1144	356.30
12	A'	1151	1105	8.06
13	A'	1042	1000	15.24
14	A'	850	816	6.74
15	A'	791	759	3.83
16	A'	370	355	9.40
17	A'	218	210	7.34
18	A"	3176	3048	22.99
19	A"	3139	3013	6.54
20	A"	1549	1487	8.89
21	A"	1317	1264	0.00
22	A"	1193	1145	7.20
23	A"	1055	1013	0.11
24	A"	844	810	2.84
25	A"	347	333	26.88
26	A"	227	218	2.05
27	A"	34	32	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	-2.187	-0.245	0.000
C2	-0.709	-0.586	0.000
O3	0.000	0.714	0.000
C4	1.359	0.627	0.000
O5	1.990	-0.418	0.000
H6	-2.786	-1.162	0.000
H7	-2.436	0.342	0.888
H8	-2.436	0.342	-0.888
H9	-0.409	-1.153	-0.886
H10	-0.409	-1.153	0.886
H11	1.774	1.640	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5162	2.3881	3.6520	4.1810	1.0948	1.0936	1.0936	2.1837	2.1837	4.3865
C2	1.5162		1.4805	2.3978	2.7051	2.1549	2.1520	2.1520	1.0942	1.0942	3.3343
O3	2.3881	1.4805		1.3623	2.2897	3.3585	2.6194	2.6194	2.1065	2.1065	2.0009
C4	3.6520	2.3978	1.3623		1.2202	4.5146	3.9084	3.9084	2.6608	2.6608	1.0944
O5	4.1810	2.7051	2.2897	1.2202		4.8339	4.5784	4.5784	2.6617	2.6617	2.0687
H6	1.0948	2.1549	3.3585	4.5146	4.8339		1.7814	1.7814	2.5364	2.5364	5.3515
H7	1.0936	2.1520	2.6194	3.9084	4.5784	1.7814		1.7759	3.0808	2.5187	4.4940
H8	1.0936	2.1520	2.6194	3.9084	4.5784	1.7814	1.7759		2.5187	3.0808	4.4940
H9	2.1837	1.0942	2.1065	2.6608	2.6617	2.5364	3.0808	2.5187		1.7723	3.6536
H10	2.1837	1.0942	2.1065	2.6608	2.6617	2.5364	2.5187	3.0808	1.7723		3.6536
H11	4.3865	3.3343	2.0009	1.0944	2.0687	5.3515	4.4940	4.4940	3.6536	3.6536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	105.667	C1	C2	H9	112.557
C1	C2	H10	112.557	C2	C1	H6	110.202
C2	C1	H7	110.039	C2	C1	H8	110.039
C2	O3	C4	114.955	O3	C2	H9	108.884
O3	C2	H10	108.884	O3	C4	O5	124.817
O3	C4	H11	108.576	O5	C4	H11	126.607
H6	C1	H7	108.979	H6	C1	H8	108.979
H7	C1	H8	108.565	H9	C2	H10	108.174

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

using model chemistry: HSEh1PBE/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	-0.652
2	C	-0.209
3	O	-0.501
4	C	0.436
5	O	-0.473
6	H	0.221
7	H	0.236
8	H	0.236
9	H	0.242
10	H	0.242
11	H	0.224

	x	y	z	Total
	-1.812	0.379	0.000	1.851
CHELPG
AIM
ESP

	x	y	z
x	6.492	0.294	0.000
y	0.294	5.166	0.000
z	0.000	0.000	3.703

<r²>	136.788
(<r²>)^1/2	11.696

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

using model chemistry: HSEh1PBE/3-21G*

States and conformations

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