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	hartrees
Energy at 0K	-268.103164
Energy at 298.15K	-268.110357
HF Energy	-267.856510
Nuclear repulsion energy	177.245476

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3011	21.27
2	A'	3112	2954	4.09
3	A'	3109	2951	75.36
4	A'	3095	2938	14.13
5	A'	1814	1722	264.63
6	A'	1565	1486	6.53
7	A'	1548	1469	2.50
8	A'	1470	1395	15.27
9	A'	1428	1355	2.13
10	A'	1424	1352	7.31
11	A'	1237	1174	393.50
12	A'	1159	1100	10.03
13	A'	1054	1000	17.69
14	A'	872	827	13.12
15	A'	794	754	2.44
16	A'	384	365	6.09
17	A'	229	218	7.20
18	A"	3184	3022	35.27
19	A"	3156	2996	6.32
20	A"	1537	1459	5.45
21	A"	1322	1255	0.66
22	A"	1209	1148	4.96
23	A"	1043	990	0.38
24	A"	829	787	0.53
25	A"	353	335	21.22
26	A"	243	230	2.25
27	A"	62	59	0.52

Atom	x (Å)	y (Å)	z (Å)
C1	-2.181	-0.262	0.000
C2	-0.698	-0.567	0.000
O3	0.000	0.704	0.000
C4	1.340	0.622	0.000
O5	1.990	-0.399	0.000
H6	-2.751	-1.195	0.000
H7	-2.458	0.313	0.886
H8	-2.458	0.313	-0.886
H9	-0.392	-1.133	-0.883
H10	-0.392	-1.133	0.883
H11	1.762	1.636	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5135	2.3852	3.6302	4.1734	1.0933	1.0922	1.0922	2.1766	2.1766	4.3755
C2	1.5135		1.4504	2.3600	2.6939	2.1462	2.1580	2.1580	1.0924	1.0924	3.3022
O3	2.3852	1.4504		1.3428	2.2757	3.3426	2.6423	2.6423	2.0759	2.0759	1.9930
C4	3.6302	2.3600	1.3428		1.2104	4.4762	3.9128	3.9128	2.6194	2.6194	1.0979
O5	4.1734	2.6939	2.2757	1.2104		4.8074	4.5916	4.5916	2.6447	2.6447	2.0475
H6	1.0933	2.1462	3.3426	4.4762	4.8074		1.7733	1.7733	2.5190	2.5190	5.3269
H7	1.0922	2.1580	2.6423	3.9128	4.5916	1.7733		1.7727	3.0805	2.5219	4.5106
H8	1.0922	2.1580	2.6423	3.9128	4.5916	1.7733	1.7727		2.5219	3.0805	4.5106
H9	2.1766	1.0924	2.0759	2.6194	2.6447	2.5190	3.0805	2.5219		1.7652	3.6175
H10	2.1766	1.0924	2.0759	2.6194	2.6447	2.5190	2.5219	3.0805	1.7652		3.6175
H11	4.3755	3.3022	1.9930	1.0979	2.0475	5.3269	4.5106	4.5106	3.6175	3.6175

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.149	C1	C2	H9	112.272
C1	C2	H10	112.272	C2	C1	H6	109.784
C2	C1	H7	110.790	C2	C1	H8	110.790
C2	O3	C4	115.268	O3	C2	H9	108.628
O3	C2	H10	108.628	O3	C4	O5	126.000
O3	C4	H11	109.073	O5	C4	H11	124.927
H6	C1	H7	108.459	H6	C1	H8	108.459
H7	C1	H8	108.488	H9	C2	H10	107.787

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

using model chemistry: B2PLYP/6-31G*

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	-0.477
2	C	-0.049
3	O	-0.436
4	C	0.387
5	O	-0.420
6	H	0.161
7	H	0.170
8	H	0.170
9	H	0.171
10	H	0.171
11	H	0.150

	x	y	z	Total
	-1.969	0.510	0.000	2.034
CHELPG
AIM
ESP

	x	y	z
x	6.863	0.219	0.000
y	0.219	5.552	0.000
z	0.000	0.000	4.161

<r²>	135.871
(<r²>)^1/2	11.656

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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