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	hartrees
Energy at 0K	-268.186773
Energy at 298.15K	-268.193978
HF Energy	-267.922082
Nuclear repulsion energy	177.567739

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3146	27.79
2	A'	3092	3092	11.31
3	A'	3081	3081	76.74
4	A'	3072	3072	18.36
5	A'	1798	1798	288.80
6	A'	1552	1552	8.55
7	A'	1532	1532	3.19
8	A'	1455	1455	20.06
9	A'	1420	1420	1.53
10	A'	1415	1415	3.13
11	A'	1217	1217	409.36
12	A'	1152	1152	12.37
13	A'	1045	1045	18.01
14	A'	869	869	14.18
15	A'	794	794	1.60
16	A'	384	384	5.95
17	A'	230	230	6.83
18	A"	3158	3158	46.74
19	A"	3132	3132	3.24
20	A"	1520	1520	7.91
21	A"	1324	1324	1.19
22	A"	1203	1203	4.53
23	A"	1039	1039	0.04
24	A"	823	823	0.51
25	A"	350	350	21.93
26	A"	240	240	2.29
27	A"	65	65	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	-2.179	-0.267	0.000
C2	-0.697	-0.570	0.000
O3	0.000	0.700	0.000
C4	1.338	0.623	0.000
O5	1.990	-0.388	0.000
H6	-2.749	-1.198	0.000
H7	-2.458	0.307	0.885
H8	-2.458	0.307	-0.885
H9	-0.391	-1.135	-0.881
H10	-0.391	-1.135	0.881
H11	1.754	1.638	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5122	2.3836	3.6278	4.1702	1.0918	1.0906	1.0906	2.1745	2.1745	4.3698
C2	1.5122		1.4485	2.3592	2.6930	2.1457	2.1565	2.1565	1.0910	1.0910	3.2991
O3	2.3836	1.4485		1.3405	2.2679	3.3404	2.6414	2.6414	2.0729	2.0729	1.9892
C4	3.6278	2.3592	1.3405		1.2029	4.4744	3.9105	3.9105	2.6185	2.6185	1.0972
O5	4.1702	2.6930	2.2679	1.2029		4.8073	4.5875	4.5875	2.6457	2.6457	2.0405
H6	1.0918	2.1457	3.3404	4.4744	4.8073		1.7697	1.7697	2.5185	2.5185	5.3216
H7	1.0906	2.1565	2.6414	3.9105	4.5875	1.7697		1.7691	3.0775	2.5206	4.5047
H8	1.0906	2.1565	2.6414	3.9105	4.5875	1.7697	1.7691		2.5206	3.0775	4.5047
H9	2.1745	1.0910	2.0729	2.6185	2.6457	2.5185	3.0775	2.5206		1.7625	3.6150
H10	2.1745	1.0910	2.0729	2.6185	2.6457	2.5185	2.5206	3.0775	1.7625		3.6150
H11	4.3698	3.2991	1.9892	1.0972	2.0405	5.3216	4.5047	4.5047	3.6150	3.6150

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.210	C1	C2	H9	112.285
C1	C2	H10	112.285	C2	C1	H6	109.925
C2	C1	H7	110.856	C2	C1	H8	110.856
C2	O3	C4	115.475	O3	C2	H9	108.603
O3	C2	H10	108.603	O3	C4	O5	126.080
O3	C4	H11	108.962	O5	C4	H11	124.959
H6	C1	H7	108.364	H6	C1	H8	108.364
H7	C1	H8	108.397	H9	C2	H10	107.748

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

using model chemistry: B2PLYP/6-311G*

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	-0.642
2	C	-0.229
3	O	-0.289
4	C	0.183
5	O	-0.327
6	H	0.218
7	H	0.223
8	H	0.223
9	H	0.223
10	H	0.223
11	H	0.195

	x	y	z	Total
	-1.913	0.500	0.000	1.977
CHELPG
AIM
ESP

	x	y	z
x	7.169	0.190	0.000
y	0.190	5.839	0.000
z	0.000	0.000	4.447

<r²>	135.903
(<r²>)^1/2	11.658

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

using model chemistry: B2PLYP/6-311G*

States and conformations

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