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	hartrees
Energy at 0K	-268.378090
Energy at 298.15K	-268.385251
HF Energy	-268.378090
Nuclear repulsion energy	178.092029

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	2988	17.71
2	A'	3056	2925	10.78
3	A'	3045	2915	13.26
4	A'	3032	2903	58.44
5	A'	1812	1734	340.43
6	A'	1511	1447	9.50
7	A'	1492	1429	2.57
8	A'	1419	1358	12.08
9	A'	1397	1337	1.32
10	A'	1387	1327	0.88
11	A'	1226	1173	398.65
12	A'	1133	1085	9.03
13	A'	1039	995	23.24
14	A'	862	825	10.65
15	A'	794	760	1.82
16	A'	380	364	5.48
17	A'	224	214	7.41
18	A"	3128	2995	28.52
19	A"	3094	2962	4.09
20	A"	1480	1417	7.25
21	A"	1295	1239	1.37
22	A"	1174	1124	3.91
23	A"	1043	999	0.00
24	A"	806	772	1.08
25	A"	350	335	20.66
26	A"	230	220	2.02
27	A"	58	56	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	-2.174	-0.287	0.000
C2	-0.693	-0.569	0.000
O3	0.000	0.695	0.000
C4	1.330	0.633	0.000
O5	1.989	-0.367	0.000
H6	-2.726	-1.228	0.000
H7	-2.466	0.280	0.885
H8	-2.466	0.280	-0.885
H9	-0.383	-1.134	-0.881
H10	-0.383	-1.134	0.881
H11	1.740	1.653	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5074	2.3851	3.6221	4.1632	1.0911	1.0904	1.0904	2.1687	2.1687	4.3678
C2	1.5074		1.4416	2.3530	2.6893	2.1368	2.1555	2.1555	1.0915	1.0915	3.2949
O3	2.3851	1.4416		1.3310	2.2545	3.3357	2.6523	2.6523	2.0657	2.0657	1.9861
C4	3.6221	2.3530	1.3310		1.1978	4.4620	3.9131	3.9131	2.6132	2.6132	1.0993
O5	4.1632	2.6893	2.2545	1.1978		4.7924	4.5874	4.5874	2.6429	2.6429	2.0354
H6	1.0911	2.1368	3.3357	4.4620	4.7924		1.7675	1.7675	2.5053	2.5053	5.3141
H7	1.0904	2.1555	2.6523	3.9131	4.5874	1.7675		1.7691	3.0752	2.5182	4.5115
H8	1.0904	2.1555	2.6523	3.9131	4.5874	1.7675	1.7691		2.5182	3.0752	4.5115
H9	2.1687	1.0915	2.0657	2.6132	2.6429	2.5053	3.0752	2.5182		1.7613	3.6120
H10	2.1687	1.0915	2.0657	2.6132	2.6429	2.5053	2.5182	3.0752	1.7613		3.6120
H11	4.3678	3.2949	1.9861	1.0993	2.0354	5.3141	4.5115	4.5115	3.6120	3.6120

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.938	C1	C2	H9	112.128
C1	C2	H10	112.128	C2	C1	H6	109.597
C2	C1	H7	111.130	C2	C1	H8	111.130
C2	O3	C4	116.072	O3	C2	H9	108.479
O3	C2	H10	108.479	O3	C4	O5	126.046
O3	C4	H11	109.240	O5	C4	H11	124.713
H6	C1	H7	108.232	H6	C1	H8	108.232
H7	C1	H8	108.426	H9	C2	H10	107.577

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

using model chemistry: B3PW91/6-311+G(3df,2p)

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	-0.408
2	C	0.104
3	O	-0.531
4	C	0.635
5	O	-0.608
6	H	0.131
7	H	0.135
8	H	0.135
9	H	0.142
10	H	0.142
11	H	0.121

	x	y	z	Total
	-2.158	0.556	0.000	2.229
CHELPG
AIM
ESP

	x	y	z
x	8.378	0.219	0.000
y	0.219	6.680	0.000
z	0.000	0.000	5.323

<r²>	135.421
(<r²>)^1/2	11.637

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

using model chemistry: B3PW91/6-311+G(3df,2p)

States and conformations

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