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	hartrees
Energy at 0K	-52.534152
Energy at 298.15K	-52.541249
HF Energy	-52.534152
Nuclear repulsion energy	98.729750

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3101	3006	38.18
2	A'	3052	2958	13.73
3	A'	3037	2944	77.53
4	A'	3029	2937	23.43
5	A'	1765	1711	329.65
6	A'	1524	1477	7.72
7	A'	1504	1458	2.68
8	A'	1432	1388	15.91
9	A'	1400	1358	1.75
10	A'	1389	1346	6.13
11	A'	1198	1161	418.90
12	A'	1123	1089	11.44
13	A'	1014	983	22.82
14	A'	845	819	16.41
15	A'	772	749	0.99
16	A'	371	360	5.42
17	A'	221	214	7.39
18	A"	3117	3022	62.82
19	A"	3092	2997	0.67
20	A"	1496	1450	6.23
21	A"	1292	1252	1.06
22	A"	1174	1138	3.89
23	A"	1022	991	0.00
24	A"	801	777	0.35
25	A"	339	328	22.47
26	A"	231	224	2.33
27	A"	61	59	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	-2.202	-0.276	0.000
C2	-0.705	-0.581	0.000
O3	0.000	0.704	0.000
C4	1.350	0.636	0.000
O5	2.014	-0.381	0.000
H6	-2.769	-1.216	0.000
H7	-2.486	0.298	0.889
H8	-2.486	0.298	-0.889
H9	-0.396	-1.146	-0.887
H10	-0.396	-1.146	0.887
H11	1.765	1.658	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5282	2.4106	3.6671	4.2171	1.0975	1.0963	1.0963	2.1921	2.1921	4.4138
C2	1.5282		1.4654	2.3873	2.7255	2.1597	2.1765	2.1765	1.0962	1.0962	3.3335
O3	2.4106	1.4654		1.3515	2.2877	3.3695	2.6714	2.6714	2.0898	2.0898	2.0064
C4	3.6671	2.3873	1.3515		1.2146	4.5155	3.9519	3.9519	2.6474	2.6474	1.1038
O5	4.2171	2.7255	2.2877	1.2146		4.8545	4.6368	4.6368	2.6792	2.6792	2.0549
H6	1.0975	2.1597	3.3695	4.5155	4.8545		1.7790	1.7790	2.5339	2.5339	5.3682
H7	1.0963	2.1765	2.6714	3.9519	4.6368	1.7790		1.7789	3.1000	2.5405	4.5511
H8	1.0963	2.1765	2.6714	3.9519	4.6368	1.7790	1.7789		2.5405	3.1000	4.5511
H9	2.1921	1.0962	2.0898	2.6474	2.6792	2.5339	3.1000	2.5405		1.7742	3.6499
H10	2.1921	1.0962	2.0898	2.6474	2.6792	2.5339	2.5405	3.1000	1.7742		3.6499
H11	4.4138	3.3335	2.0064	1.1038	2.0549	5.3682	4.5511	4.5511	3.6499	3.6499

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.249	C1	C2	H9	112.240
C1	C2	H10	112.240	C2	C1	H6	109.583
C2	C1	H7	110.986	C2	C1	H8	110.986
C2	O3	C4	115.825	O3	C2	H9	108.477
O3	C2	H10	108.477	O3	C4	O5	126.047
O3	C4	H11	109.194	O5	C4	H11	124.759
H6	C1	H7	108.378	H6	C1	H8	108.378
H7	C1	H8	108.451	H9	C2	H10	108.036

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

using model chemistry: B3LYP/CEP-121G*

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	-0.508
2	C	-0.142
3	O	-0.182
4	C	0.134
5	O	-0.299
6	H	0.169
7	H	0.174
8	H	0.174
9	H	0.172
10	H	0.172
11	H	0.134

	x	y	z	Total
	-2.094	0.510	0.000	2.156
CHELPG
AIM
ESP

	x	y	z
x	7.625	0.252	0.000
y	0.252	6.252	0.000
z	0.000	0.000	4.839

<r²>	112.957
(<r²>)^1/2	10.628

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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