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	hartrees
Energy at 0K	-52.519255
Energy at 298.15K	-52.526340
HF Energy	-52.519255
Nuclear repulsion energy	98.467825

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	3020	43.70
2	A'	3077	2972	15.80
3	A'	3061	2956	73.56
4	A'	3057	2952	26.35
5	A'	1790	1729	343.66
6	A'	1513	1461	8.94
7	A'	1494	1442	2.36
8	A'	1427	1378	17.92
9	A'	1391	1343	1.68
10	A'	1380	1332	3.21
11	A'	1211	1170	398.43
12	A'	1123	1084	12.62
13	A'	1019	984	25.01
14	A'	846	817	13.19
15	A'	772	746	0.90
16	A'	369	356	6.41
17	A'	222	214	7.74
18	A"	3145	3037	71.98
19	A"	3119	3012	0.73
20	A"	1485	1434	6.57
21	A"	1286	1242	0.49
22	A"	1165	1125	5.57
23	A"	1020	985	0.30
24	A"	793	766	1.68
25	A"	339	327	25.42
26	A"	231	223	2.75
27	A"	68	66	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	-2.207	-0.274	0.000
C2	-0.702	-0.581	0.000
O3	0.000	0.708	0.000
C4	1.349	0.636	0.000
O5	2.015	-0.388	0.000
H6	-2.777	-1.220	0.000
H7	-2.488	0.305	0.896
H8	-2.488	0.305	-0.896
H9	-0.391	-1.148	-0.893
H10	-0.391	-1.148	0.893
H11	1.771	1.661	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5351	2.4152	3.6702	4.2235	1.1044	1.1029	1.1029	2.2037	2.2037	4.4232
C2	1.5351		1.4678	2.3851	2.7247	2.1704	2.1853	2.1853	1.1023	1.1023	3.3384
O3	2.4152	1.4678		1.3510	2.2940	3.3802	2.6751	2.6751	2.0961	2.0961	2.0112
C4	3.6702	2.3851	1.3510		1.2213	4.5238	3.9544	3.9544	2.6468	2.6468	1.1091
O5	4.2235	2.7247	2.2940	1.2213		4.8638	4.6438	4.6438	2.6768	2.6768	2.0638
H6	1.1044	2.1704	3.3802	4.5238	4.8638		1.7916	1.7916	2.5481	2.5481	5.3834
H7	1.1029	2.1853	2.6751	3.9544	4.6438	1.7916		1.7914	3.1154	2.5511	4.5588
H8	1.1029	2.1853	2.6751	3.9544	4.6438	1.7916	1.7914		2.5511	3.1154	4.5588
H9	2.2037	1.1023	2.0961	2.6468	2.6768	2.5481	3.1154	2.5511		1.7851	3.6554
H10	2.2037	1.1023	2.0961	2.6468	2.6768	2.5481	2.5511	3.1154	1.7851		3.6554
H11	4.4232	3.3384	2.0112	1.1091	2.0638	5.3834	4.5588	4.5588	3.6554	3.6554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.056	C1	C2	H9	112.311
C1	C2	H10	112.311	C2	C1	H6	109.542
C2	C1	H7	110.803	C2	C1	H8	110.803
C2	O3	C4	115.525	O3	C2	H9	108.448
O3	C2	H10	108.448	O3	C4	O5	126.132
O3	C4	H11	109.280	O5	C4	H11	124.588
H6	C1	H7	108.513	H6	C1	H8	108.513
H7	C1	H8	108.605	H9	C2	H10	108.137

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

using model chemistry: B3LYP/CEP-31G*

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	-0.317
2	C	-0.274
3	O	-0.094
4	C	-0.188
5	O	-0.143
6	H	0.150
7	H	0.153
8	H	0.153
9	H	0.174
10	H	0.174
11	H	0.211

	x	y	z	Total
	-2.190	0.522	0.000	2.251
CHELPG
AIM
ESP

	x	y	z
x	7.223	0.149	0.000
y	0.149	5.469	0.000
z	0.000	0.000	4.232

<r²>	112.967
(<r²>)^1/2	10.629

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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