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	hartrees
Energy at 0K	-268.502945
Energy at 298.15K	-268.510047
HF Energy	-268.502945
Nuclear repulsion energy	177.439735

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3107	3107	23.94
2	A'	3054	3054	11.08
3	A'	3039	3039	15.54
4	A'	3030	3030	64.57
5	A'	1777	1777	312.14
6	A'	1524	1524	6.62
7	A'	1507	1507	2.18
8	A'	1425	1425	9.41
9	A'	1397	1397	0.71
10	A'	1390	1390	6.47
11	A'	1194	1194	387.27
12	A'	1130	1130	11.29
13	A'	1023	1023	23.63
14	A'	846	846	14.25
15	A'	779	779	0.97
16	A'	370	370	5.45
17	A'	217	217	7.00
18	A"	3120	3120	38.73
19	A"	3091	3091	2.43
20	A"	1496	1496	5.60
21	A"	1292	1292	1.28
22	A"	1177	1177	3.92
23	A"	1032	1032	0.05
24	A"	801	801	0.68
25	A"	348	348	19.67
26	A"	228	228	1.77
27	A"	54	54	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	-2.180	-0.281	0.000
C2	-0.696	-0.572	0.000
O3	0.000	0.705	0.000
C4	1.337	0.631	0.000
O5	1.989	-0.381	0.000
H6	-2.734	-1.222	0.000
H7	-2.467	0.287	0.886
H8	-2.467	0.287	-0.886
H9	-0.382	-1.131	-0.883
H10	-0.382	-1.131	0.883
H11	1.754	1.647	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5117	2.3926	3.6336	4.1695	1.0922	1.0911	1.0911	2.1753	2.1753	4.3810
C2	1.5117		1.4545	2.3628	2.6916	2.1392	2.1583	2.1583	1.0912	1.0912	3.3056
O3	2.3926	1.4545		1.3394	2.2658	3.3453	2.6544	2.6544	2.0731	2.0731	1.9909
C4	3.6336	2.3628	1.3394		1.2034	4.4736	3.9213	3.9213	2.6159	2.6159	1.0981
O5	4.1695	2.6916	2.2658	1.2034		4.7972	4.5916	4.5916	2.6390	2.6390	2.0415
H6	1.0922	2.1392	3.3453	4.4736	4.7972		1.7705	1.7705	2.5137	2.5137	5.3270
H7	1.0911	2.1583	2.6544	3.9213	4.5916	1.7705		1.7720	3.0799	2.5212	4.5222
H8	1.0911	2.1583	2.6544	3.9213	4.5916	1.7705	1.7720		2.5212	3.0799	4.5222
H9	2.1753	1.0912	2.0731	2.6159	2.6390	2.5137	3.0799	2.5212		1.7658	3.6142
H10	2.1753	1.0912	2.0731	2.6159	2.6390	2.5137	2.5212	3.0799	1.7658		3.6142
H11	4.3810	3.3056	1.9909	1.0981	2.0415	5.3270	4.5222	4.5222	3.6142	3.6142

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.518	C1	C2	H9	112.376
C1	C2	H10	112.376	C2	C1	H6	109.427
C2	C1	H7	111.004	C2	C1	H8	111.004
C2	O3	C4	115.432	O3	C2	H9	108.201
O3	C2	H10	108.201	O3	C4	O5	125.927
O3	C4	H11	109.125	O5	C4	H11	124.948
H6	C1	H7	108.372	H6	C1	H8	108.372
H7	C1	H8	108.583	H9	C2	H10	108.018

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

using model chemistry: TPSSh/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	-0.130
2	C	0.074
3	O	-0.227
4	C	0.230
5	O	-0.307
6	H	0.047
7	H	0.056
8	H	0.056
9	H	0.069
10	H	0.069
11	H	0.063

	x	y	z	Total
	-2.108	0.540	0.000	2.176
CHELPG
AIM
ESP

	x	y	z
x	8.190	0.269	0.000
y	0.269	6.544	0.000
z	0.000	0.000	5.153

<r²>	135.959
(<r²>)^1/2	11.660

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

using model chemistry: TPSSh/Def2TZVPP

States and conformations

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