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	hartrees
Energy at 0K	-266.902299
Energy at 298.15K	-266.909353
HF Energy	-266.902299
Nuclear repulsion energy	175.092563

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3025	18.96
2	A'	3080	2972	8.53
3	A'	3069	2961	10.40
4	A'	3063	2956	69.52
5	A'	1733	1673	191.48
6	A'	1576	1521	9.58
7	A'	1563	1509	5.46
8	A'	1466	1415	9.35
9	A'	1406	1357	10.01
10	A'	1401	1352	4.99
11	A'	1160	1119	343.46
12	A'	1143	1103	18.68
13	A'	1016	980	15.00
14	A'	830	801	8.69
15	A'	778	750	2.61
16	A'	366	353	8.15
17	A'	216	208	6.94
18	A"	3149	3039	31.31
19	A"	3117	3007	5.64
20	A"	1554	1499	7.10
21	A"	1313	1267	0.00
22	A"	1188	1146	6.22
23	A"	1043	1006	0.06
24	A"	843	814	1.95
25	A"	339	327	24.93
26	A"	231	223	2.09
27	A"	29	28	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	-2.201	-0.247	0.000
C2	-0.717	-0.593	0.000
O3	0.000	0.714	0.000
C4	1.368	0.630	0.000
O5	2.008	-0.412	0.000
H6	-2.801	-1.163	0.000
H7	-2.449	0.341	0.888
H8	-2.449	0.341	-0.888
H9	-0.419	-1.160	-0.887
H10	-0.419	-1.160	0.887
H11	1.774	1.647	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5239	2.4016	3.6751	4.2117	1.0948	1.0934	1.0934	2.1896	2.1896	4.4033
C2	1.5239		1.4908	2.4173	2.7305	2.1605	2.1588	2.1588	1.0934	1.0934	3.3502
O3	2.4016	1.4908		1.3705	2.3017	3.3715	2.6315	2.6315	2.1145	2.1145	2.0046
C4	3.6751	2.4173	1.3705		1.2229	4.5381	3.9294	3.9294	2.6799	2.6799	1.0951
O5	4.2117	2.7305	2.3017	1.2229		4.8667	4.6059	4.6059	2.6892	2.6892	2.0724
H6	1.0948	2.1605	3.3715	4.5381	4.8667		1.7814	1.7814	2.5417	2.5417	5.3691
H7	1.0934	2.1588	2.6315	3.9294	4.6059	1.7814		1.7759	3.0856	2.5243	4.5087
H8	1.0934	2.1588	2.6315	3.9294	4.6059	1.7814	1.7759		2.5243	3.0856	4.5087
H9	2.1896	1.0934	2.1145	2.6799	2.6892	2.5417	3.0856	2.5243		1.7730	3.6705
H10	2.1896	1.0934	2.1145	2.6799	2.6892	2.5417	2.5243	3.0856	1.7730		3.6705
H11	4.4033	3.3502	2.0046	1.0951	2.0724	5.3691	4.5087	4.5087	3.6705	3.6705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	105.619	C1	C2	H9	112.528
C1	C2	H10	112.528	C2	C1	H6	110.106
C2	C1	H7	110.053	C2	C1	H8	110.053
C2	O3	C4	115.245	O3	C2	H9	108.849
O3	C2	H10	108.849	O3	C4	O5	125.037
O3	C4	H11	108.271	O5	C4	H11	126.692
H6	C1	H7	108.995	H6	C1	H8	108.995
H7	C1	H8	108.605	H9	C2	H10	108.340

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

using model chemistry: B3LYPultrafine/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	-0.578
2	C	-0.162
3	O	-0.489
4	C	0.439
5	O	-0.461
6	H	0.196
7	H	0.211
8	H	0.211
9	H	0.217
10	H	0.217
11	H	0.199

	x	y	z	Total
	-1.817	0.333	0.000	1.847
CHELPG
AIM
ESP

	x	y	z
x	6.597	0.330	0.000
y	0.330	5.211	0.000
z	0.000	0.000	3.705

<r²>	138.273
(<r²>)^1/2	11.759

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

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