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	hartrees
Energy at 0K	-268.263658
Energy at 298.15K	-268.270684
HF Energy	-268.263658
Nuclear repulsion energy	175.897598

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3072	3072	25.92
2	A'	3011	3011	15.03
3	A'	2992	2992	19.59
4	A'	2977	2977	72.62
5	A'	1729	1729	315.94
6	A'	1462	1462	6.29
7	A'	1445	1445	1.82
8	A'	1377	1377	12.23
9	A'	1348	1348	0.85
10	A'	1339	1339	4.72
11	A'	1142	1142	352.94
12	A'	1101	1101	12.04
13	A'	999	999	28.28
14	A'	818	818	14.62
15	A'	757	757	0.33
16	A'	369	369	4.67
17	A'	219	219	6.84
18	A"	3084	3084	43.78
19	A"	3056	3056	3.19
20	A"	1434	1434	5.58
21	A"	1255	1255	1.02
22	A"	1139	1139	3.35
23	A"	991	991	0.13
24	A"	791	791	0.71
25	A"	340	340	18.73
26	A"	222	222	1.78
27	A"	46	46	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	-2.197	-0.275	0.000
C2	-0.710	-0.575	0.000
O3	0.000	0.708	0.000
C4	1.350	0.631	0.000
O5	2.012	-0.387	0.000
H6	-2.757	-1.225	0.000
H7	-2.486	0.298	0.895
H8	-2.486	0.298	-0.895
H9	-0.396	-1.140	-0.892
H10	-0.396	-1.140	0.892
H11	1.765	1.660	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5176	2.4072	3.6609	4.2109	1.1022	1.1011	1.1011	2.1884	2.1884	4.4095
C2	1.5176		1.4663	2.3866	2.7282	2.1484	2.1723	2.1723	1.1013	1.1013	3.3345
O3	2.4072	1.4663		1.3519	2.2907	3.3672	2.6739	2.6739	2.0900	2.0900	2.0053
C4	3.6609	2.3866	1.3519		1.2144	4.5069	3.9529	3.9529	2.6418	2.6418	1.1095
O5	4.2109	2.7282	2.2907	1.2144		4.8426	4.6372	4.6372	2.6759	2.6759	2.0615
H6	1.1022	2.1484	3.3672	4.5069	4.8426		1.7865	1.7865	2.5259	2.5259	5.3639
H7	1.1011	2.1723	2.6739	3.9529	4.6372	1.7865		1.7896	3.1032	2.5374	4.5527
H8	1.1011	2.1723	2.6739	3.9529	4.6372	1.7865	1.7896		2.5374	3.1032	4.5527
H9	2.1884	1.1013	2.0900	2.6418	2.6759	2.5259	3.1032	2.5374		1.7833	3.6475
H10	2.1884	1.1013	2.0900	2.6418	2.6759	2.5259	2.5374	3.1032	1.7833		3.6475
H11	4.4095	3.3345	2.0053	1.1095	2.0615	5.3639	4.5527	4.5527	3.6475	3.6475

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.542	C1	C2	H9	112.384
C1	C2	H10	112.384	C2	C1	H6	109.148
C2	C1	H7	111.102	C2	C1	H8	111.102
C2	O3	C4	115.677	O3	C2	H9	108.127
O3	C2	H10	108.127	O3	C4	O5	126.322
O3	C4	H11	108.715	O5	C4	H11	124.963
H6	C1	H7	108.352	H6	C1	H8	108.352
H7	C1	H8	108.702	H9	C2	H10	108.115

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

using model chemistry: B97D3/aug-cc-pVDZ

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	0.561
2	C	1.042
3	O	-0.386
4	C	0.719
5	O	-0.401
6	H	-0.146
7	H	-0.171
8	H	-0.171
9	H	-0.354
10	H	-0.354
11	H	-0.339

	x	y	z	Total
	-2.196	0.492	0.000	2.251
CHELPG
AIM
ESP

	x	y	z
x	9.061	0.267	0.000
y	0.267	7.186	0.000
z	0.000	0.000	5.665

<r²>	138.349
(<r²>)^1/2	11.762

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

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