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	hartrees
Energy at 0K	-268.167228
Energy at 298.15K	-268.174263
HF Energy	-268.167228
Nuclear repulsion energy	176.573908

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3053	3032	17.67
2	A'	2983	2963	14.76
3	A'	2980	2959	11.70
4	A'	2938	2918	70.56
5	A'	1746	1734	273.11
6	A'	1463	1453	7.19
7	A'	1445	1435	2.52
8	A'	1368	1359	12.12
9	A'	1343	1334	0.28
10	A'	1337	1328	3.71
11	A'	1150	1142	339.41
12	A'	1098	1090	9.61
13	A'	1002	995	25.69
14	A'	823	817	10.31
15	A'	765	760	1.01
16	A'	368	365	5.24
17	A'	217	216	6.25
18	A"	3059	3038	27.65
19	A"	3019	2998	7.04
20	A"	1434	1424	6.79
21	A"	1247	1239	1.05
22	A"	1134	1127	3.84
23	A"	987	980	0.12
24	A"	782	777	1.36
25	A"	347	345	17.45
26	A"	222	221	1.39
27	A"	49	49	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	-2.187	-0.274	0.000
C2	-0.704	-0.567	0.000
O3	0.000	0.711	0.000
C4	1.346	0.625	0.000
O5	1.999	-0.394	0.000
H6	-2.750	-1.217	0.000
H7	-2.478	0.299	0.891
H8	-2.478	0.299	-0.891
H9	-0.390	-1.136	-0.887
H10	-0.390	-1.136	0.887
H11	1.764	1.651	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5125	2.3988	3.6463	4.1879	1.0987	1.0979	1.0979	2.1820	2.1820	4.3951
C2	1.5125		1.4587	2.3712	2.7079	2.1473	2.1658	2.1658	1.0993	1.0993	3.3177
O3	2.3988	1.4587		1.3492	2.2838	3.3587	2.6651	2.6651	2.0854	2.0854	1.9987
C4	3.6463	2.3712	1.3492		1.2097	4.4915	3.9401	3.9401	2.6269	2.6269	1.1081
O5	4.1879	2.7079	2.2838	1.2097		4.8196	4.6167	4.6167	2.6537	2.6537	2.0587
H6	1.0987	2.1473	3.3587	4.4915	4.8196		1.7795	1.7795	2.5225	2.5225	5.3481
H7	1.0979	2.1658	2.6651	3.9401	4.6167	1.7795		1.7813	3.0947	2.5334	4.5401
H8	1.0979	2.1658	2.6651	3.9401	4.6167	1.7795	1.7813		2.5334	3.0947	4.5401
H9	2.1820	1.0993	2.0854	2.6269	2.6537	2.5225	3.0947	2.5334		1.7735	3.6321
H10	2.1820	1.0993	2.0854	2.6269	2.6537	2.5225	2.5334	3.0947	1.7735		3.6321
H11	4.3951	3.3177	1.9987	1.1081	2.0587	5.3481	4.5401	4.5401	3.6321	3.6321

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.664	C1	C2	H9	112.353
C1	C2	H10	112.353	C2	C1	H6	109.623
C2	C1	H7	111.136	C2	C1	H8	111.136
C2	O3	C4	115.178	O3	C2	H9	108.405
O3	C2	H10	108.405	O3	C4	O5	126.296
O3	C4	H11	108.462	O5	C4	H11	125.243
H6	C1	H7	108.213	H6	C1	H8	108.213
H7	C1	H8	108.425	H9	C2	H10	107.536

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

using model chemistry: PBEPBE/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	-0.284
2	C	0.014
3	O	-0.173
4	C	0.186
5	O	-0.275
6	H	0.097
7	H	0.102
8	H	0.102
9	H	0.089
10	H	0.089
11	H	0.053

	x	y	z	Total
	-2.045	0.491	0.000	2.103
CHELPG
AIM
ESP

	x	y	z
x	8.391	0.355	0.000
y	0.355	6.639	0.000
z	0.000	0.000	5.154

<r²>	137.131
(<r²>)^1/2	11.710

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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