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	hartrees
Energy at 0K	-268.079423
Energy at 298.15K	-268.086449
HF Energy	-268.079423
Nuclear repulsion energy	176.142539

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3071	3053	15.03
2	A'	2984	2967	13.10
3	A'	2980	2963	15.63
4	A'	2936	2919	79.43
5	A'	1764	1753	257.89
6	A'	1439	1431	6.29
7	A'	1421	1413	1.96
8	A'	1357	1350	13.18
9	A'	1329	1322	0.44
10	A'	1317	1309	3.25
11	A'	1159	1152	336.16
12	A'	1095	1089	9.99
13	A'	1010	1004	24.86
14	A'	829	825	9.25
15	A'	765	760	1.87
16	A'	368	366	5.83
17	A'	219	218	5.66
18	A"	3074	3056	22.98
19	A"	3025	3007	13.00
20	A"	1407	1398	6.47
21	A"	1233	1226	0.92
22	A"	1122	1116	4.43
23	A"	978	973	0.00
24	A"	777	773	1.64
25	A"	350	348	15.55
26	A"	233	232	1.42
27	A"	42	41	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	-2.188	-0.264	0.000
C2	-0.702	-0.563	0.000
O3	0.000	0.715	0.000
C4	1.350	0.620	0.000
O5	1.995	-0.410	0.000
H6	-2.763	-1.211	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	2.3970	3.6471	4.1855	1.1082	1.1080	1.1080	2.1943	2.1943	4.4006
C2	1.5156		1.4575	2.3688	2.7013	2.1605	2.1754	2.1754	1.1101	1.1101	3.3232
O3	2.3970	1.4575		1.3536	2.2899	3.3681	2.6651	2.6651	2.0953	2.0953	2.0061
C4	3.6471	2.3688	1.3536		1.2149	4.5026	3.9434	3.9434	2.6293	2.6293	1.1192
O5	4.1855	2.7013	2.2899	1.2149		4.8249	4.6193	4.6193	2.6457	2.6457	2.0790
H6	1.1082	2.1605	3.3681	4.5026	4.8249		1.7957	1.7957	2.5404	2.5404	5.3652
H7	1.1080	2.1754	2.6651	3.9434	4.6193	1.7957		1.7956	3.1161	2.5500	4.5445
H8	1.1080	2.1754	2.6651	3.9434	4.6193	1.7957	1.7956		2.5500	3.1161	4.5445
H9	2.1943	1.1101	2.0953	2.6293	2.6457	2.5404	3.1161	2.5500		1.7863	3.6441
H10	2.1943	1.1101	2.0953	2.6293	2.6457	2.5404	2.5500	3.1161	1.7863		3.6441
H11	4.4006	3.3232	2.0061	1.1192	2.0790	5.3652	4.5445	4.5445	3.6441	3.6441

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.439	C1	C2	H9	112.461
C1	C2	H10	112.461	C2	C1	H6	109.886
C2	C1	H7	111.072	C2	C1	H8	111.072
C2	O3	C4	114.794	O3	C2	H9	108.622
O3	C2	H10	108.622	O3	C4	O5	126.050
O3	C4	H11	108.071	O5	C4	H11	125.879
H6	C1	H7	108.235	H6	C1	H8	108.235
H7	C1	H8	108.245	H9	C2	H10	107.130

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

using model chemistry: PBEPBEultrafine/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
	-1.898	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>	137.032
(<r²>)^1/2	11.706

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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