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	hartrees
Energy at 0K	-268.303144
Energy at 298.15K	-268.310153
HF Energy	-268.303144
Nuclear repulsion energy	174.492312

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3023	26.13
2	A'	3131	3012	52.38
3	A'	3084	2967	11.09
4	A'	3062	2946	19.00
5	A'	1686	1622	233.00
6	A'	1561	1502	9.85
7	A'	1550	1491	3.95
8	A'	1468	1413	8.68
9	A'	1410	1357	9.88
10	A'	1391	1338	11.95
11	A'	1154	1110	331.66
12	A'	1149	1106	28.87
13	A'	1034	995	20.08
14	A'	810	780	13.88
15	A'	758	729	1.13
16	A'	362	349	7.10
17	A'	207	199	7.70
18	A"	3163	3043	44.37
19	A"	3133	3014	3.17
20	A"	1540	1482	7.16
21	A"	1304	1254	0.11
22	A"	1187	1142	6.90
23	A"	1009	970	0.32
24	A"	830	799	1.36
25	A"	342	329	29.89
26	A"	217	209	2.00
27	A"	40	38	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	-2.209	-0.254	0.000
C2	-0.730	-0.594	0.000
O3	0.000	0.709	0.000
C4	1.368	0.639	0.000
O5	2.029	-0.405	0.000
H6	-2.800	-1.176	0.000
H7	-2.473	0.328	0.888
H8	-2.473	0.328	-0.888
H9	-0.420	-1.152	-0.888
H10	-0.420	-1.152	0.888
H11	1.781	1.649	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5175	2.4098	3.6872	4.2409	1.0954	1.0935	1.0935	2.1898	2.1898	4.4208
C2	1.5175		1.4932	2.4337	2.7656	2.1506	2.1622	2.1622	1.0933	1.0933	3.3670
O3	2.4098	1.4932		1.3702	2.3146	3.3756	2.6551	2.6551	2.1037	2.1037	2.0140
C4	3.6872	2.4337	1.3702		1.2352	4.5467	3.9551	3.9551	2.6817	2.6817	1.0917
O5	4.2409	2.7656	2.3146	1.2352		4.8906	4.6470	4.6470	2.7098	2.7098	2.0694
H6	1.0954	2.1506	3.3756	4.5467	4.8906		1.7765	1.7765	2.5407	2.5407	5.3825
H7	1.0935	2.1622	2.6551	3.9551	4.6470	1.7765		1.7751	3.0912	2.5307	4.5422
H8	1.0935	2.1622	2.6551	3.9551	4.6470	1.7765	1.7751		2.5307	3.0912	4.5422
H9	2.1898	1.0933	2.1037	2.6817	2.7098	2.5407	3.0912	2.5307		1.7751	3.6712
H10	2.1898	1.0933	2.1037	2.6817	2.7098	2.5407	2.5307	3.0912	1.7751		3.6712
H11	4.4208	3.3670	2.0140	1.0917	2.0694	5.3825	4.5422	4.5422	3.6712	3.6712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	106.337	C1	C2	H9	113.004
C1	C2	H10	113.004	C2	C1	H6	109.732
C2	C1	H7	110.759	C2	C1	H8	110.759
C2	O3	C4	116.344	O3	C2	H9	107.846
O3	C2	H10	107.846	O3	C4	O5	125.264
O3	C4	H11	109.268	O5	C4	H11	125.469
H6	C1	H7	108.507	H6	C1	H8	108.507
H7	C1	H8	108.513	H9	C2	H10	108.543

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

using model chemistry: TPSSh/6-31G

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	-0.458
2	C	-0.077
3	O	-0.478
4	C	0.364
5	O	-0.416
6	H	0.160
7	H	0.175
8	H	0.175
9	H	0.188
10	H	0.188
11	H	0.179

	x	y	z	Total
	-2.152	0.362	0.000	2.182
CHELPG
AIM
ESP

	x	y	z
x	7.150	0.224	0.000
y	0.224	5.623	0.000
z	0.000	0.000	4.027

<r²>	139.712
(<r²>)^1/2	11.820

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

using model chemistry: TPSSh/6-31G

States and conformations

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