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	hartrees
Energy at 0K	-268.396852
Energy at 298.15K	-268.404032
HF Energy	-268.396852
Nuclear repulsion energy	178.338574

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3006	19.58
2	A'	3074	2939	11.22
3	A'	3063	2928	13.50
4	A'	3061	2926	63.59
5	A'	1840	1759	328.82
6	A'	1521	1454	8.48
7	A'	1501	1435	2.59
8	A'	1438	1374	14.39
9	A'	1410	1348	1.32
10	A'	1403	1341	0.32
11	A'	1252	1197	421.00
12	A'	1145	1095	10.35
13	A'	1052	1005	20.83
14	A'	877	838	11.89
15	A'	803	768	2.50
16	A'	388	371	5.85
17	A'	231	220	7.28
18	A"	3146	3008	32.34
19	A"	3115	2978	4.80
20	A"	1492	1427	6.87
21	A"	1309	1251	1.53
22	A"	1185	1133	4.22
23	A"	1045	999	0.04
24	A"	814	778	0.87
25	A"	340	325	20.43
26	A"	228	218	2.48
27	A"	53	51	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	-2.172	-0.284	0.000
C2	-0.691	-0.568	0.000
O3	0.000	0.693	0.000
C4	1.328	0.631	0.000
O5	1.985	-0.369	0.000
H6	-2.723	-1.224	0.000
H7	-2.459	0.284	0.884
H8	-2.459	0.284	-0.884
H9	-0.385	-1.134	-0.880
H10	-0.385	-1.134	0.880
H11	1.740	1.648	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5084	2.3815	3.6175	4.1573	1.0897	1.0892	1.0892	2.1657	2.1657	4.3631
C2	1.5084		1.4383	2.3481	2.6826	2.1357	2.1529	2.1529	1.0901	1.0901	3.2895
O3	2.3815	1.4383		1.3295	2.2509	3.3303	2.6451	2.6451	2.0645	2.0645	1.9849
C4	3.6175	2.3481	1.3295		1.1962	4.4557	3.9044	3.9044	2.6126	2.6126	1.0971
O5	4.1573	2.6826	2.2509	1.1962		4.7849	4.5774	4.5774	2.6413	2.6413	2.0314
H6	1.0897	2.1357	3.3303	4.4557	4.7849		1.7673	1.7673	2.5000	2.5000	5.3075
H7	1.0892	2.1529	2.6451	3.9044	4.5774	1.7673		1.7688	3.0699	2.5119	4.5031
H8	1.0892	2.1529	2.6451	3.9044	4.5774	1.7673	1.7688		2.5119	3.0699	4.5031
H9	2.1657	1.0901	2.0645	2.6126	2.6413	2.5000	3.0699	2.5119		1.7608	3.6098
H10	2.1657	1.0901	2.0645	2.6126	2.6413	2.5000	2.5119	3.0699	1.7608		3.6098
H11	4.3631	3.2895	1.9849	1.0971	2.0314	5.3075	4.5031	4.5031	3.6098	3.6098

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.820	C1	C2	H9	111.906
C1	C2	H10	111.906	C2	C1	H6	109.526
C2	C1	H7	110.923	C2	C1	H8	110.923
C2	O3	C4	116.018	O3	C2	H9	108.697
O3	C2	H10	108.697	O3	C4	O5	125.967
O3	C4	H11	109.397	O5	C4	H11	124.636
H6	C1	H7	108.408	H6	C1	H8	108.408
H7	C1	H8	108.578	H9	C2	H10	107.732

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

using model chemistry: wB97X-D/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	-0.243
2	C	0.034
3	O	-0.216
4	C	0.236
5	O	-0.316
6	H	0.084
7	H	0.090
8	H	0.090
9	H	0.086
10	H	0.086
11	H	0.068

	x	y	z	Total
	-2.066	0.595	0.000	2.150
CHELPG
AIM
ESP

	x	y	z
x	7.721	0.227	0.000
y	0.227	6.269	0.000
z	0.000	0.000	4.963

<r²>	134.903
(<r²>)^1/2	11.615

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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