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	hartrees
Energy at 0K	-266.598086
Energy at 298.15K	-266.605176
HF Energy	-266.598086
Nuclear repulsion energy	175.946072

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3038	13.77
2	A'	3097	2972	3.89
3	A'	3094	2970	65.48
4	A'	3086	2962	9.71
5	A'	1764	1694	198.94
6	A'	1571	1508	12.01
7	A'	1560	1497	5.26
8	A'	1463	1404	15.54
9	A'	1409	1352	5.85
10	A'	1404	1348	3.61
11	A'	1196	1148	356.49
12	A'	1151	1105	8.10
13	A'	1042	1001	14.52
14	A'	852	818	6.35
15	A'	791	759	4.20
16	A'	370	355	9.46
17	A'	218	209	7.37
18	A"	3176	3049	22.46
19	A"	3140	3013	6.58
20	A"	1548	1486	8.89
21	A"	1316	1263	0.00
22	A"	1192	1144	7.24
23	A"	1055	1013	0.12
24	A"	843	810	2.84
25	A"	346	333	27.12
26	A"	228	219	2.09
27	A"	36	35	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	-2.187	-0.244	0.000
C2	-0.709	-0.585	0.000
O3	0.000	0.714	0.000
C4	1.360	0.626	0.000
O5	1.990	-0.419	0.000
H6	-2.787	-1.160	0.000
H7	-2.436	0.344	0.888
H8	-2.436	0.344	-0.888
H9	-0.409	-1.153	-0.887
H10	-0.409	-1.153	0.887
H11	1.775	1.639	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5170	2.3875	3.6517	4.1806	1.0951	1.0940	1.0940	2.1847	2.1847	4.3864
C2	1.5170		1.4797	2.3969	2.7039	2.1559	2.1527	2.1527	1.0945	1.0945	3.3338
O3	2.3875	1.4797		1.3623	2.2899	3.3582	2.6187	2.6187	2.1064	2.1064	2.0013
C4	3.6517	2.3969	1.3623		1.2206	4.5145	3.9078	3.9078	2.6604	2.6604	1.0947
O5	4.1806	2.7039	2.2899	1.2206		4.8337	4.5779	4.5779	2.6607	2.6607	2.0693
H6	1.0951	2.1559	3.3582	4.5145	4.8337		1.7821	1.7821	2.5374	2.5374	5.3517
H7	1.0940	2.1527	2.6187	3.9078	4.5779	1.7821		1.7766	3.0818	2.5193	4.4935
H8	1.0940	2.1527	2.6187	3.9078	4.5779	1.7821	1.7766		2.5193	3.0818	4.4935
H9	2.1847	1.0945	2.1064	2.6604	2.6607	2.5374	3.0818	2.5193		1.7731	3.6534
H10	2.1847	1.0945	2.1064	2.6604	2.6607	2.5374	2.5193	3.0818	1.7731		3.6534
H11	4.3864	3.3338	2.0013	1.0947	2.0693	5.3517	4.4935	4.4935	3.6534	3.6534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	105.626	C1	C2	H9	112.550
C1	C2	H10	112.550	C2	C1	H6	110.198
C2	C1	H7	110.015	C2	C1	H8	110.015
C2	O3	C4	114.930	O3	C2	H9	108.902
O3	C2	H10	108.902	O3	C4	O5	124.792
O3	C4	H11	108.596	O5	C4	H11	126.612
H6	C1	H7	108.998	H6	C1	H8	108.998
H7	C1	H8	108.582	H9	C2	H10	108.194

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

using model chemistry: PBE1PBE/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	-0.657
2	C	-0.213
3	O	-0.504
4	C	0.437
5	O	-0.475
6	H	0.223
7	H	0.238
8	H	0.238
9	H	0.244
10	H	0.244
11	H	0.226

	x	y	z	Total
	-1.806	0.385	0.000	1.847
CHELPG
AIM
ESP

	x	y	z
x	6.489	0.287	0.000
y	0.287	5.169	0.000
z	0.000	0.000	3.709

<r²>	136.770
(<r²>)^1/2	11.695

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

using model chemistry: PBE1PBE/3-21G*

States and conformations

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