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	hartrees
Energy at 0K	-268.338302
Energy at 298.15K	-268.345328
HF Energy	-268.338302
Nuclear repulsion energy	176.629301

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3063	3021	24.13
2	A'	3003	2962	14.67
3	A'	2992	2951	17.23
4	A'	2960	2919	76.13
5	A'	1744	1720	300.17
6	A'	1485	1465	6.55
7	A'	1469	1448	2.24
8	A'	1392	1373	10.62
9	A'	1367	1348	0.44
10	A'	1361	1343	6.54
11	A'	1148	1132	362.51
12	A'	1106	1091	14.10
13	A'	998	985	27.49
14	A'	822	811	14.49
15	A'	764	754	0.38
16	A'	371	366	4.83
17	A'	219	216	6.49
18	A"	3073	3031	39.08
19	A"	3041	2999	4.61
20	A"	1458	1438	5.82
21	A"	1268	1251	1.05
22	A"	1150	1135	3.74
23	A"	1001	988	0.05
24	A"	796	785	0.84
25	A"	342	337	17.98
26	A"	223	220	1.73
27	A"	43	42	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	-2.191	-0.280	0.000
C2	-0.707	-0.575	0.000
O3	0.000	0.702	0.000
C4	1.344	0.631	0.000
O5	2.009	-0.376	0.000
H6	-2.750	-1.222	0.000
H7	-2.480	0.290	0.888
H8	-2.480	0.290	-0.888
H9	-0.396	-1.140	-0.885
H10	-0.396	-1.140	0.885
H11	1.750	1.657	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5137	2.4016	3.6512	4.2014	1.0950	1.0940	1.0940	2.1784	2.1784	4.3919
C2	1.5137		1.4601	2.3794	2.7230	2.1431	2.1634	2.1634	1.0945	1.0945	3.3196
O3	2.4016	1.4601		1.3463	2.2799	3.3564	2.6659	2.6659	2.0816	2.0816	1.9936
C4	3.6512	2.3794	1.3463		1.2059	4.4939	3.9405	3.9405	2.6355	2.6355	1.1038
O5	4.2014	2.7230	2.2799	1.2059		4.8335	4.6237	4.6237	2.6739	2.6739	2.0492
H6	1.0950	2.1431	3.3564	4.4939	4.8335		1.7743	1.7743	2.5161	2.5161	5.3423
H7	1.0940	2.1634	2.6659	3.9405	4.6237	1.7743		1.7761	3.0869	2.5271	4.5330
H8	1.0940	2.1634	2.6659	3.9405	4.6237	1.7743	1.7761		2.5271	3.0869	4.5330
H9	2.1784	1.0945	2.0816	2.6355	2.6739	2.5161	3.0869	2.5271		1.7694	3.6347
H10	2.1784	1.0945	2.0816	2.6355	2.6739	2.5161	2.5271	3.0869	1.7694		3.6347
H11	4.3919	3.3196	1.9936	1.1038	2.0492	5.3423	4.5330	4.5330	3.6347	3.6347

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.708	C1	C2	H9	112.279
C1	C2	H10	112.279	C2	C1	H6	109.425
C2	C1	H7	111.099	C2	C1	H8	111.099
C2	O3	C4	115.893	O3	C2	H9	108.291
O3	C2	H10	108.291	O3	C4	O5	126.497
O3	C4	H11	108.512	O5	C4	H11	124.991
H6	C1	H7	108.297	H6	C1	H8	108.297
H7	C1	H8	108.536	H9	C2	H10	107.858

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

using model chemistry: B97D3/Def2TZVPP

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	-0.152
2	C	0.072
3	O	-0.217
4	C	0.202
5	O	-0.291
6	H	0.056
7	H	0.061
8	H	0.061
9	H	0.071
10	H	0.071
11	H	0.067

	x	y	z	Total
	-2.146	0.480	0.000	2.199
CHELPG
AIM
ESP

	x	y	z
x	8.458	0.313	0.000
y	0.313	6.722	0.000
z	0.000	0.000	5.268

<r²>	137.455
(<r²>)^1/2	11.724

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

using model chemistry: B97D3/Def2TZVPP

States and conformations

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