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	hartrees
Energy at 0K	-268.489323
Energy at 298.15K	-268.496438
HF Energy	-268.489323
Nuclear repulsion energy	177.507232

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3103	3103	24.07
2	A'	3049	3049	10.12
3	A'	3034	3034	15.60
4	A'	3030	3030	61.02
5	A'	1776	1776	326.63
6	A'	1524	1524	7.50
7	A'	1508	1508	2.31
8	A'	1425	1425	8.83
9	A'	1396	1396	0.57
10	A'	1389	1389	6.21
11	A'	1195	1195	387.66
12	A'	1129	1129	10.34
13	A'	1023	1023	23.81
14	A'	847	847	13.88
15	A'	780	780	0.87
16	A'	370	370	5.36
17	A'	218	218	7.20
18	A"	3115	3115	38.52
19	A"	3085	3085	2.28
20	A"	1497	1497	5.96
21	A"	1292	1292	1.33
22	A"	1177	1177	3.73
23	A"	1032	1032	0.03
24	A"	801	801	0.66
25	A"	349	349	20.40
26	A"	227	227	1.80
27	A"	56	56	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	-2.180	-0.283	0.000
C2	-0.695	-0.572	0.000
O3	0.000	0.704	0.000
C4	1.336	0.633	0.000
O5	1.988	-0.379	0.000
H6	-2.732	-1.225	0.000
H7	-2.467	0.285	0.886
H8	-2.467	0.285	-0.886
H9	-0.380	-1.131	-0.883
H10	-0.380	-1.131	0.883
H11	1.753	1.649	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5126	2.3927	3.6332	4.1683	1.0919	1.0909	1.0909	2.1762	2.1762	4.3810
C2	1.5126		1.4530	2.3614	2.6893	2.1397	2.1591	2.1591	1.0912	1.0912	3.3046
O3	2.3927	1.4530		1.3383	2.2637	3.3446	2.6549	2.6549	2.0715	2.0715	1.9909
C4	3.6332	2.3614	1.3383		1.2032	4.4727	3.9211	3.9211	2.6145	2.6145	1.0979
O5	4.1683	2.6893	2.2637	1.2032		4.7953	4.5906	4.5906	2.6365	2.6365	2.0411
H6	1.0919	2.1397	3.3446	4.4727	4.7953		1.7702	1.7702	2.5143	2.5143	5.3265
H7	1.0909	2.1591	2.6549	3.9211	4.5906	1.7702		1.7716	3.0805	2.5221	4.5226
H8	1.0909	2.1591	2.6549	3.9211	4.5906	1.7702	1.7716		2.5221	3.0805	4.5226
H9	2.1762	1.0912	2.0715	2.6145	2.6365	2.5143	3.0805	2.5221		1.7659	3.6129
H10	2.1762	1.0912	2.0715	2.6145	2.6365	2.5143	2.5221	3.0805	1.7659		3.6129
H11	4.3810	3.3046	1.9909	1.0979	2.0411	5.3265	4.5226	4.5226	3.6129	3.6129

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.552	C1	C2	H9	112.381
C1	C2	H10	112.381	C2	C1	H6	109.412
C2	C1	H7	111.010	C2	C1	H8	111.010
C2	O3	C4	115.497	O3	C2	H9	108.175
O3	C2	H10	108.175	O3	C4	O5	125.839
O3	C4	H11	109.216	O5	C4	H11	124.945
H6	C1	H7	108.379	H6	C1	H8	108.379
H7	C1	H8	108.574	H9	C2	H10	108.022

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

using model chemistry: TPSSh/6-311+G(3df,2p)

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	-0.281
2	C	0.171
3	O	-0.559
4	C	0.719
5	O	-0.627
6	H	0.093
7	H	0.098
8	H	0.098
9	H	0.103
10	H	0.103
11	H	0.082

	x	y	z	Total
	-2.138	0.536	0.000	2.205
CHELPG
AIM
ESP

	x	y	z
x	8.559	0.232	0.000
y	0.232	6.791	0.000
z	0.000	0.000	5.380

<r²>	135.963
(<r²>)^1/2	11.660

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

using model chemistry: TPSSh/6-311+G(3df,2p)

States and conformations

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