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	hartrees
Energy at 0K	-268.071967
Energy at 298.15K	-268.078996
HF Energy	-268.071967
Nuclear repulsion energy	176.238619

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3081	3039	16.60
2	A'	2999	2958	15.95
3	A'	2997	2956	10.56
4	A'	2962	2922	74.23
5	A'	1773	1749	246.15
6	A'	1478	1458	6.70
7	A'	1461	1441	2.66
8	A'	1383	1365	13.35
9	A'	1357	1339	0.89
10	A'	1342	1323	4.43
11	A'	1172	1156	328.75
12	A'	1104	1089	9.62
13	A'	1013	999	23.34
14	A'	833	822	8.58
15	A'	770	760	1.94
16	A'	369	364	5.93
17	A'	218	215	6.36
18	A"	3087	3045	24.89
19	A"	3041	2999	11.69
20	A"	1451	1431	5.97
21	A"	1251	1234	0.61
22	A"	1142	1126	4.61
23	A"	985	972	0.00
24	A"	785	774	1.52
25	A"	354	349	17.34
26	A"	229	226	1.44
27	A"	44	43	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	-2.190	-0.265	0.000
C2	-0.702	-0.562	0.000
O3	0.000	0.715	0.000
C4	1.349	0.621	0.000
O5	1.997	-0.409	0.000
H6	-2.758	-1.209	0.000
H7	-2.478	0.311	0.893
H8	-2.478	0.311	-0.893
H9	-0.389	-1.136	-0.889
H10	-0.389	-1.136	0.889
H11	1.773	1.648	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5172	2.3994	3.6481	4.1894	1.1016	1.1011	1.1011	2.1891	2.1891	4.4004
C2	1.5172		1.4579	2.3680	2.7035	2.1551	2.1714	2.1714	1.1032	1.1032	3.3184
O3	2.3994	1.4579		1.3522	2.2917	3.3629	2.6650	2.6650	2.0903	2.0903	2.0032
C4	3.6481	2.3680	1.3522		1.2169	4.4962	3.9422	3.9422	2.6265	2.6265	1.1109
O5	4.1894	2.7035	2.2917	1.2169		4.8218	4.6200	4.6200	2.6479	2.6479	2.0691
H6	1.1016	2.1551	3.3629	4.4962	4.8218		1.7850	1.7850	2.5312	2.5312	5.3563
H7	1.1011	2.1714	2.6650	3.9422	4.6200	1.7850		1.7857	3.1039	2.5418	4.5450
H8	1.1011	2.1714	2.6650	3.9422	4.6200	1.7850	1.7857		2.5418	3.1039	4.5450
H9	2.1891	1.1032	2.0903	2.6265	2.6479	2.5312	3.1039	2.5418		1.7771	3.6353
H10	2.1891	1.1032	2.0903	2.6265	2.6479	2.5312	2.5418	3.1039	1.7771		3.6353
H11	4.4004	3.3184	2.0032	1.1109	2.0691	5.3563	4.5450	4.5450	3.6353	3.6353

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.489	C1	C2	H9	112.358
C1	C2	H10	112.358	C2	C1	H6	109.737
C2	C1	H7	111.062	C2	C1	H8	111.062
C2	O3	C4	114.795	O3	C2	H9	108.616
O3	C2	H10	108.616	O3	C4	O5	126.173
O3	C4	H11	108.436	O5	C4	H11	125.391
H6	C1	H7	108.262	H6	C1	H8	108.262
H7	C1	H8	108.365	H9	C2	H10	107.299

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

using model chemistry: PBEPBE/6-31G**

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	-0.391
2	C	-0.013
3	O	-0.378
4	C	0.380
5	O	-0.396
6	H	0.132
7	H	0.141
8	H	0.141
9	H	0.140
10	H	0.140
11	H	0.103

	x	y	z	Total
	-2.001	0.453	0.000	2.052
CHELPG
AIM
ESP

	x	y	z
x	7.423	0.338	0.000
y	0.338	5.854	0.000
z	0.000	0.000	4.355

<r²>	136.918
(<r²>)^1/2	11.701

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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