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	hartrees
Energy at 0K	-268.329971
Energy at 298.15K	-268.337147
HF Energy	-268.329971
Nuclear repulsion energy	177.804308

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3012	18.15
2	A'	3100	2950	38.12
3	A'	3095	2946	29.52
4	A'	3080	2931	15.45
5	A'	1834	1746	365.07
6	A'	1523	1450	8.90
7	A'	1506	1434	3.22
8	A'	1438	1368	18.09
9	A'	1408	1340	1.14
10	A'	1396	1328	0.40
11	A'	1256	1195	411.26
12	A'	1144	1089	9.60
13	A'	1054	1003	23.42
14	A'	872	830	11.12
15	A'	797	758	2.59
16	A'	383	364	5.95
17	A'	224	213	8.15
18	A"	3173	3021	29.13
19	A"	3143	2992	4.42
20	A"	1494	1422	8.68
21	A"	1305	1242	1.34
22	A"	1183	1126	4.82
23	A"	1046	996	0.00
24	A"	812	773	0.87
25	A"	354	336	23.86
26	A"	234	223	2.45
27	A"	60	57	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	-2.176	-0.278	0.000
C2	-0.695	-0.569	0.000
O3	0.000	0.695	0.000
C4	1.331	0.632	0.000
O5	1.990	-0.377	0.000
H6	-2.734	-1.217	0.000
H7	-2.463	0.292	0.886
H8	-2.463	0.292	-0.886
H9	-0.386	-1.134	-0.883
H10	-0.386	-1.134	0.883
H11	1.746	1.649	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5092	2.3831	3.6231	4.1668	1.0930	1.0922	1.0922	2.1719	2.1719	4.3691
C2	1.5092		1.4423	2.3553	2.6915	2.1399	2.1575	2.1575	1.0930	1.0930	3.2978
O3	2.3831	1.4423		1.3330	2.2606	3.3364	2.6486	2.6486	2.0675	2.0675	1.9894
C4	3.6231	2.3553	1.3330		1.2051	4.4664	3.9117	3.9117	2.6168	2.6168	1.0983
O5	4.1668	2.6915	2.2606	1.2051		4.7982	4.5897	4.5897	2.6450	2.6450	2.0412
H6	1.0930	2.1399	3.3364	4.4664	4.7982		1.7712	1.7712	2.5104	2.5104	5.3183
H7	1.0922	2.1575	2.6486	3.9117	4.5897	1.7712		1.7724	3.0793	2.5203	4.5102
H8	1.0922	2.1575	2.6486	3.9117	4.5897	1.7712	1.7724		2.5203	3.0793	4.5102
H9	2.1719	1.0930	2.0675	2.6168	2.6450	2.5104	3.0793	2.5203		1.7660	3.6152
H10	2.1719	1.0930	2.0675	2.6168	2.6450	2.5104	2.5203	3.0793	1.7660		3.6152
H11	4.3691	3.2978	1.9894	1.0983	2.0412	5.3183	4.5102	4.5102	3.6152	3.6152

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.664	C1	C2	H9	112.166
C1	C2	H10	112.166	C2	C1	H6	109.604
C2	C1	H7	111.050	C2	C1	H8	111.050
C2	O3	C4	116.080	O3	C2	H9	108.482
O3	C2	H10	108.482	O3	C4	O5	125.835
O3	C4	H11	109.440	O5	C4	H11	124.724
H6	C1	H7	108.294	H6	C1	H8	108.294
H7	C1	H8	108.461	H9	C2	H10	107.768

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.605
2	C	-0.088
3	O	-0.251
4	C	0.327
5	O	-0.438
6	H	0.177
7	H	0.185
8	H	0.185
9	H	0.183
10	H	0.183
11	H	0.141

	x	y	z	Total
	-2.184	0.562	0.000	2.255
CHELPG
AIM
ESP

	x	y	z
x	7.736	0.054	0.000
y	0.054	6.281	0.000
z	0.000	0.000	4.865

<r²>	135.693
(<r²>)^1/2	11.649

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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