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	hartrees
Energy at 0K	-268.430908
Energy at 298.15K	-268.438006
HF Energy	-268.430908
Nuclear repulsion energy	176.713954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3116	3014	26.85
2	A'	3063	2963	11.11
3	A'	3047	2947	60.73
4	A'	3041	2941	20.20
5	A'	1761	1703	324.21
6	A'	1504	1455	6.41
7	A'	1488	1439	1.76
8	A'	1412	1366	10.19
9	A'	1378	1333	0.75
10	A'	1369	1324	5.43
11	A'	1186	1148	374.71
12	A'	1125	1089	9.41
13	A'	1024	991	24.36
14	A'	842	815	14.39
15	A'	771	746	0.70
16	A'	367	355	5.36
17	A'	217	210	7.41
18	A"	3132	3029	44.79
19	A"	3105	3004	1.17
20	A"	1477	1429	5.24
21	A"	1277	1236	1.24
22	A"	1167	1129	3.48
23	A"	1023	989	0.12
24	A"	797	771	0.58
25	A"	347	335	20.26
26	A"	227	220	1.88
27	A"	54	53	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	-2.185	-0.276	0.000
C2	-0.699	-0.572	0.000
O3	0.000	0.711	0.000
C4	1.343	0.631	0.000
O5	1.992	-0.392	0.000
H6	-2.742	-1.224	0.000
H7	-2.473	0.295	0.892
H8	-2.473	0.295	-0.892
H9	-0.383	-1.131	-0.890
H10	-0.383	-1.131	0.890
H11	1.768	1.649	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5155	2.3980	3.6432	4.1790	1.0990	1.0979	1.0979	2.1847	2.1847	4.3977
C2	1.5155		1.4607	2.3701	2.6970	2.1444	2.1668	2.1668	1.0975	1.0975	3.3199
O3	2.3980	1.4607		1.3452	2.2768	3.3558	2.6619	2.6619	2.0812	2.0812	2.0019
C4	3.6432	2.3701	1.3452		1.2117	4.4864	3.9334	3.9334	2.6222	2.6222	1.1033
O5	4.1790	2.6970	2.2768	1.2117		4.8064	4.6049	4.6049	2.6413	2.6413	2.0535
H6	1.0990	2.1444	3.3558	4.4864	4.8064		1.7822	1.7822	2.5231	2.5231	5.3477
H7	1.0979	2.1668	2.6619	3.9334	4.6049	1.7822		1.7848	3.0952	2.5308	4.5410
H8	1.0979	2.1668	2.6619	3.9334	4.6049	1.7822	1.7848		2.5308	3.0952	4.5410
H9	2.1847	1.0975	2.0812	2.6222	2.6413	2.5231	3.0952	2.5308		1.7791	3.6263
H10	2.1847	1.0975	2.0812	2.6222	2.6413	2.5231	2.5308	3.0952	1.7791		3.6263
H11	4.3977	3.3199	2.0019	1.1033	2.0535	5.3477	4.5410	4.5410	3.6263	3.6263

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.349	C1	C2	H9	112.475
C1	C2	H10	112.475	C2	C1	H6	109.169
C2	C1	H7	111.005	C2	C1	H8	111.005
C2	O3	C4	115.210	O3	C2	H9	108.038
O3	C2	H10	108.038	O3	C4	O5	125.773
O3	C4	H11	109.294	O5	C4	H11	124.933
H6	C1	H7	108.424	H6	C1	H8	108.424
H7	C1	H8	108.741	H9	C2	H10	108.285

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

using model chemistry: TPSSh/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	0.364
2	C	0.889
3	O	-0.419
4	C	0.703
5	O	-0.422
6	H	-0.082
7	H	-0.103
8	H	-0.103
9	H	-0.280
10	H	-0.280
11	H	-0.266

	x	y	z	Total
	-2.145	0.551	0.000	2.215
CHELPG
AIM
ESP

	x	y	z
x	8.740	0.234	0.000
y	0.234	6.959	0.000
z	0.000	0.000	5.517

<r²>	136.818
(<r²>)^1/2	11.697

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

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

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