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	hartrees
Energy at 0K	-268.327281
Energy at 298.15K	-268.334313
HF Energy	-268.327281
Nuclear repulsion energy	176.619580

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3063	3020	25.77
2	A'	3003	2961	15.17
3	A'	2992	2950	17.71
4	A'	2957	2916	80.84
5	A'	1749	1724	286.21
6	A'	1487	1466	6.09
7	A'	1469	1449	2.23
8	A'	1391	1372	10.32
9	A'	1366	1347	0.51
10	A'	1360	1341	6.44
11	A'	1147	1131	358.51
12	A'	1106	1091	14.67
13	A'	998	984	27.26
14	A'	822	811	14.56
15	A'	765	755	0.38
16	A'	371	366	4.89
17	A'	219	216	6.32
18	A"	3072	3029	41.29
19	A"	3040	2997	5.17
20	A"	1459	1438	5.69
21	A"	1267	1249	1.01
22	A"	1151	1135	3.74
23	A"	1001	987	0.02
24	A"	796	785	0.88
25	A"	341	337	17.85
26	A"	222	219	1.56
27	A"	40	40	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	-2.191	-0.278	0.000
C2	-0.706	-0.574	0.000
O3	0.000	0.704	0.000
C4	1.345	0.629	0.000
O5	2.007	-0.380	0.000
H6	-2.751	-1.219	0.000
H7	-2.478	0.293	0.888
H8	-2.478	0.293	-0.888
H9	-0.396	-1.139	-0.884
H10	-0.396	-1.139	0.884
H11	1.752	1.655	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5138	2.4011	3.6507	4.1993	1.0948	1.0938	1.0938	2.1785	2.1785	4.3912
C2	1.5138		1.4608	2.3784	2.7205	2.1437	2.1628	2.1628	1.0944	1.0944	3.3184
O3	2.4011	1.4608		1.3475	2.2812	3.3565	2.6639	2.6639	2.0824	2.0824	1.9932
C4	3.6507	2.3784	1.3475		1.2061	4.4936	3.9391	3.9391	2.6340	2.6340	1.1037
O5	4.1993	2.7205	2.2812	1.2061		4.8315	4.6211	4.6211	2.6707	2.6707	2.0503
H6	1.0948	2.1437	3.3565	4.4936	4.8315		1.7743	1.7743	2.5170	2.5170	5.3417
H7	1.0938	2.1628	2.6639	3.9391	4.6211	1.7743		1.7756	3.0863	2.5267	4.5314
H8	1.0938	2.1628	2.6639	3.9391	4.6211	1.7743	1.7756		2.5267	3.0863	4.5314
H9	2.1785	1.0944	2.0824	2.6340	2.6707	2.5170	3.0863	2.5267		1.7690	3.6331
H10	2.1785	1.0944	2.0824	2.6340	2.6707	2.5170	2.5267	3.0863	1.7690		3.6331
H11	4.3912	3.3184	1.9932	1.1037	2.0503	5.3417	4.5314	4.5314	3.6331	3.6331

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.634	C1	C2	H9	112.291
C1	C2	H10	112.291	C2	C1	H6	109.479
C2	C1	H7	111.052	C2	C1	H8	111.052
C2	O3	C4	115.693	O3	C2	H9	108.321
O3	C2	H10	108.321	O3	C4	O5	126.501
O3	C4	H11	108.397	O5	C4	H11	125.102
H6	C1	H7	108.329	H6	C1	H8	108.329
H7	C1	H8	108.517	H9	C2	H10	107.849

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

using model chemistry: B97D3/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	-0.247
2	C	0.049
3	O	-0.195
4	C	0.211
5	O	-0.292
6	H	0.085
7	H	0.089
8	H	0.089
9	H	0.081
10	H	0.081
11	H	0.049

	x	y	z	Total
	-2.087	0.474	0.000	2.141
CHELPG
AIM
ESP

	x	y	z
x	8.283	0.345	0.000
y	0.345	6.570	0.000
z	0.000	0.000	5.098

<r²>	137.301
(<r²>)^1/2	11.718

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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