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	hartrees
Energy at 0K	-266.831925
Energy at 298.15K	-266.839028
HF Energy	-266.831925
Nuclear repulsion energy	175.922239

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3025	14.73
2	A'	3104	2963	3.96
3	A'	3102	2961	66.22
4	A'	3091	2951	10.20
5	A'	1764	1683	200.63
6	A'	1576	1505	11.93
7	A'	1565	1494	5.23
8	A'	1468	1401	14.82
9	A'	1414	1350	6.34
10	A'	1409	1345	4.03
11	A'	1194	1140	359.57
12	A'	1153	1101	8.33
13	A'	1040	993	14.69
14	A'	851	812	6.85
15	A'	790	755	3.99
16	A'	369	353	9.29
17	A'	217	208	7.44
18	A"	3181	3037	24.30
19	A"	3146	3004	5.91
20	A"	1554	1483	8.74
21	A"	1321	1261	0.00
22	A"	1195	1141	7.19
23	A"	1057	1009	0.11
24	A"	846	808	2.77
25	A"	345	329	27.47
26	A"	228	218	2.18
27	A"	37	35	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	-2.189	-0.246	0.000
C2	-0.710	-0.587	0.000
O3	0.000	0.712	0.000
C4	1.360	0.628	0.000
O5	1.993	-0.415	0.000
H6	-2.787	-1.162	0.000
H7	-2.437	0.341	0.887
H8	-2.437	0.341	-0.887
H9	-0.411	-1.153	-0.886
H10	-0.411	-1.153	0.886
H11	1.772	1.640	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5173	2.3890	3.6541	4.1853	1.0939	1.0927	1.0927	2.1833	2.1833	4.3864
C2	1.5173		1.4805	2.3997	2.7089	2.1547	2.1522	2.1522	1.0929	1.0929	3.3345
O3	2.3890	1.4805		1.3622	2.2899	3.3581	2.6201	2.6201	2.1055	2.1055	2.0000
C4	3.6541	2.3997	1.3622		1.2200	4.5159	3.9096	3.9096	2.6630	2.6630	1.0931
O5	4.1853	2.7089	2.2899	1.2200		4.8380	4.5813	4.5813	2.6667	2.6667	2.0668
H6	1.0939	2.1547	3.3581	4.5159	4.8380		1.7800	1.7800	2.5353	2.5353	5.3506
H7	1.0927	2.1522	2.6201	3.9096	4.5813	1.7800		1.7746	3.0793	2.5176	4.4932
H8	1.0927	2.1522	2.6201	3.9096	4.5813	1.7800	1.7746		2.5176	3.0793	4.4932
H9	2.1833	1.0929	2.1055	2.6630	2.6667	2.5353	3.0793	2.5176		1.7715	3.6540
H10	2.1833	1.0929	2.1055	2.6630	2.6667	2.5353	2.5176	3.0793	1.7715		3.6540
H11	4.3864	3.3345	2.0000	1.0931	2.0668	5.3506	4.4932	4.4932	3.6540	3.6540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	105.669	C1	C2	H9	112.517
C1	C2	H10	112.517	C2	C1	H6	110.160
C2	C1	H7	110.031	C2	C1	H8	110.031
C2	O3	C4	115.104	O3	C2	H9	108.872
O3	C2	H10	108.872	O3	C4	O5	124.852
O3	C4	H11	108.595	O5	C4	H11	126.553
H6	C1	H7	108.993	H6	C1	H8	108.993
H7	C1	H8	108.598	H9	C2	H10	108.273

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

using model chemistry: mPW1PW91/3-21G

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	-0.654
2	C	-0.210
3	O	-0.507
4	C	0.439
5	O	-0.477
6	H	0.221
7	H	0.237
8	H	0.237
9	H	0.244
10	H	0.244
11	H	0.227

	x	y	z	Total
	-1.826	0.381	0.000	1.865
CHELPG
AIM
ESP

	x	y	z
x	6.477	0.286	0.000
y	0.286	5.151	0.000
z	0.000	0.000	3.697

<r²>	136.882
(<r²>)^1/2	11.700

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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