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	hartrees
Energy at 0K	-268.206009
Energy at 298.15K	-268.213212
HF Energy	-267.930466
Nuclear repulsion energy	177.564363

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	3140	24.06
2	A'	3082	3082	10.82
3	A'	3070	3070	70.73
4	A'	3065	3065	16.94
5	A'	1795	1795	284.89
6	A'	1537	1537	7.84
7	A'	1516	1516	2.76
8	A'	1443	1443	18.24
9	A'	1409	1409	0.49
10	A'	1407	1407	3.45
11	A'	1215	1215	410.45
12	A'	1145	1145	11.27
13	A'	1043	1043	17.71
14	A'	867	867	14.02
15	A'	793	793	1.83
16	A'	384	384	5.87
17	A'	230	230	6.68
18	A"	3151	3151	39.51
19	A"	3123	3123	5.01
20	A"	1501	1501	6.84
21	A"	1312	1312	1.49
22	A"	1194	1194	4.48
23	A"	1046	1046	0.05
24	A"	821	821	0.49
25	A"	349	349	21.53
26	A"	239	239	2.22
27	A"	61	61	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	-2.179	-0.268	0.000
C2	-0.696	-0.569	0.000
O3	0.000	0.701	0.000
C4	1.339	0.624	0.000
O5	1.988	-0.389	0.000
H6	-2.746	-1.201	0.000
H7	-2.456	0.306	0.886
H8	-2.456	0.306	-0.886
H9	-0.390	-1.135	-0.882
H10	-0.390	-1.135	0.882
H11	1.752	1.640	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5130	2.3843	3.6287	4.1681	1.0922	1.0910	1.0910	2.1744	2.1744	4.3696
C2	1.5130		1.4488	2.3590	2.6898	2.1448	2.1560	2.1560	1.0915	1.0915	3.2982
O3	2.3843	1.4488		1.3411	2.2670	3.3402	2.6405	2.6405	2.0742	2.0742	1.9883
C4	3.6287	2.3590	1.3411		1.2029	4.4737	3.9098	3.9098	2.6197	2.6197	1.0973
O5	4.1681	2.6898	2.2670	1.2029		4.8026	4.5841	4.5841	2.6439	2.6439	2.0429
H6	1.0922	2.1448	3.3402	4.4737	4.8026		1.7718	1.7718	2.5159	2.5159	5.3204
H7	1.0910	2.1560	2.6405	3.9098	4.5841	1.7718		1.7712	3.0770	2.5186	4.5029
H8	1.0910	2.1560	2.6405	3.9098	4.5841	1.7718	1.7712		2.5186	3.0770	4.5029
H9	2.1744	1.0915	2.0742	2.6197	2.6439	2.5159	3.0770	2.5186		1.7640	3.6157
H10	2.1744	1.0915	2.0742	2.6197	2.6439	2.5159	2.5186	3.0770	1.7640		3.6157
H11	4.3696	3.2982	1.9883	1.0973	2.0429	5.3204	4.5029	4.5029	3.6157	3.6157

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.206	C1	C2	H9	112.193
C1	C2	H10	112.193	C2	C1	H6	109.776
C2	C1	H7	110.736	C2	C1	H8	110.736
C2	O3	C4	115.414	O3	C2	H9	108.665
O3	C2	H10	108.665	O3	C4	O5	125.942
O3	C4	H11	108.844	O5	C4	H11	125.214
H6	C1	H7	108.501	H6	C1	H8	108.501
H7	C1	H8	108.527	H9	C2	H10	107.821

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	-0.302
2	C	-0.028
3	O	-0.306
4	C	0.277
5	O	-0.327
6	H	0.111
7	H	0.117
8	H	0.117
9	H	0.123
10	H	0.123
11	H	0.097

	x	y	z	Total
	-1.890	0.507	0.000	1.956
CHELPG
AIM
ESP

	x	y	z
x	7.284	0.209	0.000
y	0.209	5.913	0.000
z	0.000	0.000	4.518

<r²>	135.813
(<r²>)^1/2	11.654

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)