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	hartrees
Energy at 0K	-266.587953
Energy at 298.15K	-266.594871
HF Energy	-266.587953
Nuclear repulsion energy	174.092010

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3076	3048	15.59
2	A'	3005	2977	9.45
3	A'	3001	2974	10.75
4	A'	2970	2943	72.06
5	A'	1677	1662	162.44
6	A'	1526	1513	9.76
7	A'	1512	1498	6.25
8	A'	1415	1402	12.32
9	A'	1349	1336	4.76
10	A'	1344	1331	8.67
11	A'	1110	1100	49.12
12	A'	1098	1088	245.18
13	A'	999	990	20.30
14	A'	804	796	5.24
15	A'	753	746	2.20
16	A'	354	351	8.28
17	A'	211	209	6.18
18	A"	3088	3060	24.48
19	A"	3046	3018	8.61
20	A"	1506	1492	8.29
21	A"	1266	1254	0.04
22	A"	1143	1133	5.89
23	A"	991	982	1.03
24	A"	815	808	3.20
25	A"	344	340	21.33
26	A"	221	219	1.47
27	A"	10	10	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	-2.205	-0.235	0.000
C2	-0.719	-0.583	0.000
O3	0.000	0.737	0.000
C4	1.380	0.618	0.000
O5	2.002	-0.448	0.000
H6	-2.809	-1.158	0.000
H7	-2.455	0.357	0.895
H8	-2.455	0.357	-0.895
H9	-0.415	-1.153	-0.894
H10	-0.415	-1.153	0.894
H11	1.802	1.640	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5262	2.4095	3.6847	4.2121	1.1035	1.1022	1.1022	2.2015	2.2015	4.4236
C2	1.5262		1.5027	2.4180	2.7240	2.1681	2.1680	2.1680	1.1032	1.1032	3.3608
O3	2.4095	1.5027		1.3849	2.3261	3.3886	2.6408	2.6408	2.1317	2.1317	2.0155
C4	3.6847	2.4180	1.3849		1.2341	4.5501	3.9468	3.9468	2.6754	2.6754	1.1058
O5	4.2121	2.7240	2.3261	1.2341		4.8632	4.6168	4.6168	2.6715	2.6715	2.0977
H6	1.1035	2.1681	3.3886	4.5501	4.8632		1.7953	1.7953	2.5558	2.5558	5.3936
H7	1.1022	2.1680	2.6408	3.9468	4.6168	1.7953		1.7906	3.1058	2.5387	4.5353
H8	1.1022	2.1680	2.6408	3.9468	4.6168	1.7953	1.7906		2.5387	3.1058	4.5353
H9	2.2015	1.1032	2.1317	2.6754	2.6715	2.5558	3.1058	2.5387		1.7878	3.6765
H10	2.2015	1.1032	2.1317	2.6754	2.6715	2.5558	2.5387	3.1058	1.7878		3.6765
H11	4.4236	3.3608	2.0155	1.1058	2.0977	5.3936	4.5353	4.5353	3.6765	3.6765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	105.400	C1	C2	H9	112.719
C1	C2	H10	112.719	C2	C1	H6	110.032
C2	C1	H7	110.100	C2	C1	H8	110.100
C2	O3	C4	113.660	O3	C2	H9	108.805
O3	C2	H10	108.805	O3	C4	O5	125.184
O3	C4	H11	107.505	O5	C4	H11	127.311
H6	C1	H7	108.966	H6	C1	H8	108.966
H7	C1	H8	108.642	H9	C2	H10	108.251

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

using model chemistry: PBEPBE/3-21G

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	-0.622
2	C	-0.218
3	O	-0.428
4	C	0.367
5	O	-0.429
6	H	0.211
7	H	0.225
8	H	0.225
9	H	0.232
10	H	0.232
11	H	0.206

	x	y	z	Total
	-1.797	0.298	0.000	1.821
CHELPG
AIM
ESP

	x	y	z
x	6.968	0.394	0.000
y	0.394	5.384	0.000
z	0.000	0.000	3.795

<r²>	138.901
(<r²>)^1/2	11.786

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

using model chemistry: PBEPBE/3-21G

States and conformations

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