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	hartrees
Energy at 0K	-268.231525
Energy at 298.15K	-268.238713
HF Energy	-267.954765
Nuclear repulsion energy	177.468911

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3002	21.63
2	A'	3088	2948	6.82
3	A'	3083	2942	62.03
4	A'	3072	2932	14.90
5	A'	1778	1697	312.74
6	A'	1536	1466	8.66
7	A'	1518	1448	2.96
8	A'	1448	1382	16.28
9	A'	1422	1357	2.09
10	A'	1413	1349	4.45
11	A'	1211	1155	418.92
12	A'	1147	1095	8.68
13	A'	1039	992	18.95
14	A'	862	823	16.16
15	A'	791	755	0.94
16	A'	383	366	5.32
17	A'	228	218	7.21
18	A"	3159	3015	35.01
19	A"	3131	2988	3.60
20	A"	1502	1434	6.52
21	A"	1312	1252	1.26
22	A"	1195	1141	4.37
23	A"	1041	994	0.01
24	A"	825	787	0.34
25	A"	345	329	23.09
26	A"	237	226	2.34
27	A"	58	56	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	-2.180	-0.274	0.000
C2	-0.700	-0.572	0.000
O3	0.000	0.698	0.000
C4	1.338	0.629	0.000
O5	1.995	-0.380	0.000
H6	-2.741	-1.209	0.000
H7	-2.462	0.296	0.885
H8	-2.462	0.296	-0.885
H9	-0.396	-1.136	-0.881
H10	-0.396	-1.136	0.881
H11	1.751	1.644	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5098	2.3872	3.6327	4.1762	1.0903	1.0890	1.0890	2.1689	2.1689	4.3739
C2	1.5098		1.4510	2.3665	2.7017	2.1375	2.1536	2.1536	1.0895	1.0895	3.3045
O3	2.3872	1.4510		1.3402	2.2676	3.3392	2.6465	2.6465	2.0733	2.0733	1.9898
C4	3.6327	2.3665	1.3402		1.2042	4.4743	3.9159	3.9159	2.6270	2.6270	1.0950
O5	4.1762	2.7017	2.2676	1.2042		4.8073	4.5931	4.5931	2.6575	2.6575	2.0386
H6	1.0903	2.1375	3.3392	4.4743	4.8073		1.7676	1.7676	2.5061	2.5061	5.3210
H7	1.0890	2.1536	2.6465	3.9159	4.5931	1.7676		1.7694	3.0717	2.5133	4.5106
H8	1.0890	2.1536	2.6465	3.9159	4.5931	1.7676	1.7694		2.5133	3.0717	4.5106
H9	2.1689	1.0895	2.0733	2.6270	2.6575	2.5061	3.0717	2.5133		1.7626	3.6212
H10	2.1689	1.0895	2.0733	2.6270	2.6575	2.5061	2.5133	3.0717	1.7626		3.6212
H11	4.3739	3.3045	1.9898	1.0950	2.0386	5.3210	4.5106	4.5106	3.6212	3.6212

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.451	C1	C2	H9	112.096
C1	C2	H10	112.096	C2	C1	H6	109.529
C2	C1	H7	110.892	C2	C1	H8	110.892
C2	O3	C4	115.905	O3	C2	H9	108.560
O3	C2	H10	108.560	O3	C4	O5	125.972
O3	C4	H11	109.181	O5	C4	H11	124.847
H6	C1	H7	108.401	H6	C1	H8	108.401
H7	C1	H8	108.654	H9	C2	H10	107.973

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

using model chemistry: B2PLYP/TZVP

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	-0.298
2	C	-0.075
3	O	-0.207
4	C	0.227
5	O	-0.322
6	H	0.110
7	H	0.117
8	H	0.117
9	H	0.123
10	H	0.123
11	H	0.086

	x	y	z	Total
	-2.062	0.498	0.000	2.122
CHELPG
AIM
ESP

	x	y	z
x	7.694	0.129	0.000
y	0.129	6.280	0.000
z	0.000	0.000	4.912

<r²>	136.384
(<r²>)^1/2	11.678

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

using model chemistry: B2PLYP/TZVP

States and conformations

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