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	hartrees
Energy at 0K	-268.417199
Energy at 298.15K	-268.424387
HF Energy	-268.417199
Nuclear repulsion energy	178.373939

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	3009	17.02
2	A'	3075	2947	10.66
3	A'	3064	2935	12.62
4	A'	3054	2926	57.01
5	A'	1822	1745	346.26
6	A'	1517	1453	9.21
7	A'	1497	1434	2.40
8	A'	1427	1367	12.97
9	A'	1403	1344	1.44
10	A'	1394	1335	0.44
11	A'	1240	1188	406.18
12	A'	1141	1093	9.10
13	A'	1049	1005	22.76
14	A'	869	833	10.51
15	A'	798	765	2.18
16	A'	382	366	5.60
17	A'	225	216	7.51
18	A"	3147	3015	27.88
19	A"	3114	2984	3.93
20	A"	1485	1423	6.97
21	A"	1303	1248	1.39
22	A"	1181	1131	4.01
23	A"	1052	1008	0.00
24	A"	810	776	1.06
25	A"	350	335	20.73
26	A"	231	221	2.04
27	A"	60	57	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	-2.170	-0.285	0.000
C2	-0.692	-0.567	0.000
O3	0.000	0.696	0.000
C4	1.328	0.631	0.000
O5	1.983	-0.371	0.000
H6	-2.721	-1.225	0.000
H7	-2.460	0.282	0.884
H8	-2.460	0.282	-0.884
H9	-0.382	-1.131	-0.880
H10	-0.382	-1.131	0.880
H11	1.741	1.647	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5049	2.3809	3.6152	4.1539	1.0898	1.0892	1.0892	2.1649	2.1649	4.3619
C2	1.5049		1.4393	2.3476	2.6819	2.1335	2.1516	2.1516	1.0901	1.0901	3.2893
O3	2.3809	1.4393		1.3292	2.2517	3.3304	2.6467	2.6467	2.0630	2.0630	1.9842
C4	3.6152	2.3476	1.3292		1.1970	4.4536	3.9052	3.9052	2.6078	2.6078	1.0974
O5	4.1539	2.6819	2.2517	1.1970		4.7811	4.5772	4.5772	2.6355	2.6355	2.0326
H6	1.0898	2.1335	3.3304	4.4536	4.7811		1.7661	1.7661	2.5009	2.5009	5.3064
H7	1.0892	2.1516	2.6467	3.9052	4.5772	1.7661		1.7676	3.0702	2.5131	4.5051
H8	1.0892	2.1516	2.6467	3.9052	4.5772	1.7661	1.7676		2.5131	3.0702	4.5051
H9	2.1649	1.0901	2.0630	2.6078	2.6355	2.5009	3.0702	2.5131		1.7595	3.6055
H10	2.1649	1.0901	2.0630	2.6078	2.6355	2.5009	2.5131	3.0702	1.7595		3.6055
H11	4.3619	3.2893	1.9842	1.0974	2.0326	5.3064	4.5051	4.5051	3.6055	3.6055

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.911	C1	C2	H9	112.092
C1	C2	H10	112.092	C2	C1	H6	109.583
C2	C1	H7	111.068	C2	C1	H8	111.068
C2	O3	C4	115.925	O3	C2	H9	108.510
O3	C2	H10	108.510	O3	C4	O5	126.000
O3	C4	H11	109.333	O5	C4	H11	124.667
H6	C1	H7	108.285	H6	C1	H8	108.285
H7	C1	H8	108.464	H9	C2	H10	107.619

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

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	-0.646
2	C	0.025
3	O	-0.278
4	C	0.003
5	O	-0.575
6	H	0.204
7	H	0.205
8	H	0.205
9	H	0.211
10	H	0.211
11	H	0.435

	x	y	z	Total
	-2.143	0.577	0.000	2.220
CHELPG
AIM
ESP

	x	y	z
x	8.386	0.216	0.000
y	0.216	6.744	0.000
z	0.000	0.000	5.420

<r²>	134.959
(<r²>)^1/2	11.617

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

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