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	hartrees
Energy at 0K	-268.079420
Energy at 298.15K	-268.086435
HF Energy	-268.079420
Nuclear repulsion energy	176.142117

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3072	3054	15.03
2	A'	2985	2968	13.16
3	A'	2981	2964	15.69
4	A'	2934	2917	79.31
5	A'	1764	1754	257.84
6	A'	1439	1431	6.36
7	A'	1421	1413	1.97
8	A'	1357	1349	13.17
9	A'	1329	1321	0.43
10	A'	1316	1309	3.32
11	A'	1159	1152	336.09
12	A'	1095	1089	10.00
13	A'	1010	1004	24.96
14	A'	829	824	9.22
15	A'	765	760	1.86
16	A'	367	365	5.86
17	A'	219	217	5.62
18	A"	3075	3057	22.91
19	A"	3025	3008	13.14
20	A"	1406	1398	6.45
21	A"	1232	1225	0.91
22	A"	1123	1116	4.42
23	A"	978	972	0.00
24	A"	777	773	1.65
25	A"	350	348	15.63
26	A"	229	228	1.35
27	A"	40	40	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	-2.188	-0.264	0.000
C2	-0.702	-0.562	0.000
O3	0.000	0.715	0.000
C4	1.350	0.620	0.000
O5	1.995	-0.410	0.000
H6	-2.762	-1.212	0.000
H7	-2.478	0.317	0.898
H8	-2.478	0.317	-0.898
H9	-0.386	-1.141	-0.893
H10	-0.386	-1.141	0.893
H11	1.771	1.657	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5156	2.3972	3.6473	4.1854	1.1082	1.1080	1.1080	2.1942	2.1942	4.4008
C2	1.5156		1.4575	2.3687	2.7012	2.1603	2.1755	2.1755	1.1102	1.1102	3.3232
O3	2.3972	1.4575		1.3536	2.2898	3.3681	2.6656	2.6656	2.0953	2.0953	2.0062
C4	3.6473	2.3687	1.3536		1.2149	4.5024	3.9439	3.9439	2.6293	2.6293	1.1192
O5	4.1854	2.7012	2.2898	1.2149		4.8244	4.6195	4.6195	2.6457	2.6457	2.0791
H6	1.1082	2.1603	3.3681	4.5024	4.8244		1.7956	1.7956	2.5399	2.5399	5.3652
H7	1.1080	2.1755	2.6656	3.9439	4.6195	1.7956		1.7956	3.1160	2.5499	4.5450
H8	1.1080	2.1755	2.6656	3.9439	4.6195	1.7956	1.7956		2.5499	3.1160	4.5450
H9	2.1942	1.1102	2.0953	2.6293	2.6457	2.5399	3.1160	2.5499		1.7862	3.6442
H10	2.1942	1.1102	2.0953	2.6293	2.6457	2.5399	2.5499	3.1160	1.7862		3.6442
H11	4.4008	3.3232	2.0062	1.1192	2.0791	5.3652	4.5450	4.5450	3.6442	3.6442

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.457	C1	C2	H9	112.448
C1	C2	H10	112.448	C2	C1	H6	109.870
C2	C1	H7	111.079	C2	C1	H8	111.079
C2	O3	C4	114.792	O3	C2	H9	108.629
O3	C2	H10	108.629	O3	C4	O5	126.047
O3	C4	H11	108.072	O5	C4	H11	125.881
H6	C1	H7	108.235	H6	C1	H8	108.235
H7	C1	H8	108.247	H9	C2	H10	107.124

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.067
2	C	0.057
3	O	-0.215
4	C	0.198
5	O	-0.216
6	H	0.041
7	H	0.048
8	H	0.048
9	H	0.046
10	H	0.046
11	H	0.013

	x	y	z	Total
	-1.897	0.449	0.000	1.950
CHELPG
AIM
ESP

	x	y	z
x	7.649	0.387	0.000
y	0.387	6.077	0.000
z	0.000	0.000	4.524

<r²>	137.034
(<r²>)^1/2	11.706

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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