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	hartrees
Energy at 0K	-268.485738
Energy at 298.15K	-268.492892
HF Energy	-268.485738
Nuclear repulsion energy	177.220001

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3110	3003	22.77
2	A'	3057	2951	11.02
3	A'	3044	2939	13.65
4	A'	3038	2933	62.30
5	A'	1792	1730	334.09
6	A'	1521	1468	8.41
7	A'	1501	1449	3.06
8	A'	1432	1382	14.05
9	A'	1409	1360	1.69
10	A'	1400	1351	3.22
11	A'	1201	1159	416.37
12	A'	1135	1095	10.67
13	A'	1024	989	22.24
14	A'	853	823	16.44
15	A'	787	760	0.52
16	A'	380	367	5.38
17	A'	224	216	7.41
18	A"	3122	3014	36.59
19	A"	3093	2986	3.28
20	A"	1489	1438	6.97
21	A"	1301	1256	1.17
22	A"	1181	1140	4.46
23	A"	1038	1002	0.03
24	A"	816	788	0.57
25	A"	346	334	23.23
26	A"	233	225	2.26
27	A"	57	55	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	-2.186	-0.285	0.000
C2	-0.703	-0.580	0.000
O3	0.000	0.691	0.000
C4	1.338	0.638	0.000
O5	2.006	-0.360	0.000
H6	-2.746	-1.223	0.000
H7	-2.472	0.284	0.885
H8	-2.472	0.284	-0.885
H9	-0.397	-1.146	-0.882
H10	-0.397	-1.146	0.882
H11	1.739	1.660	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5120	2.3941	3.6427	4.1928	1.0919	1.0909	1.0909	2.1720	2.1720	4.3806
C2	1.5120		1.4532	2.3769	2.7182	2.1413	2.1588	2.1588	1.0913	1.0913	3.3142
O3	2.3941	1.4532		1.3389	2.2651	3.3470	2.6570	2.6570	2.0762	2.0762	1.9907
C4	3.6427	2.3769	1.3389		1.2012	4.4875	3.9272	3.9272	2.6401	2.6401	1.0981
O5	4.1928	2.7182	2.2651	1.2012		4.8296	4.6101	4.6101	2.6780	2.6780	2.0379
H6	1.0919	2.1413	3.3470	4.4875	4.8296		1.7692	1.7692	2.5098	2.5098	5.3314
H7	1.0909	2.1588	2.6570	3.9272	4.6101	1.7692		1.7706	3.0778	2.5199	4.5176
H8	1.0909	2.1588	2.6570	3.9272	4.6101	1.7692	1.7706		2.5199	3.0778	4.5176
H9	2.1720	1.0913	2.0762	2.6401	2.6780	2.5098	3.0778	2.5199		1.7637	3.6352
H10	2.1720	1.0913	2.0762	2.6401	2.6780	2.5098	2.5199	3.0778	1.7637		3.6352
H11	4.3806	3.3142	1.9907	1.0981	2.0379	5.3314	4.5176	4.5176	3.6352	3.6352

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.675	C1	C2	H9	112.088
C1	C2	H10	112.088	C2	C1	H6	109.584
C2	C1	H7	111.046	C2	C1	H8	111.046
C2	O3	C4	116.650	O3	C2	H9	108.532
O3	C2	H10	108.532	O3	C4	O5	126.094
O3	C4	H11	109.143	O5	C4	H11	124.763
H6	C1	H7	108.294	H6	C1	H8	108.294
H7	C1	H8	108.492	H9	C2	H10	107.821

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

using model chemistry: B3LYP/TZVP

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	-0.316
2	C	-0.092
3	O	-0.211
4	C	0.228
5	O	-0.328
6	H	0.117
7	H	0.123
8	H	0.123
9	H	0.132
10	H	0.132
11	H	0.091

	x	y	z	Total
	-2.147	0.495	0.000	2.204
CHELPG
AIM
ESP

	x	y	z
x	7.794	0.175	0.000
y	0.175	6.352	0.000
z	0.000	0.000	4.972

<r²>	137.053
(<r²>)^1/2	11.707

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

using model chemistry: B3LYP/TZVP

States and conformations

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