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	hartrees
Energy at 0K	-268.317737
Energy at 298.15K	-268.324887
HF Energy	-268.317737
Nuclear repulsion energy	178.269531

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3156	18.25
2	A'	3069	3069	12.10
3	A'	3066	3066	13.55
4	A'	3055	3055	67.37
5	A'	1862	1862	289.25
6	A'	1521	1521	8.68
7	A'	1500	1500	2.16
8	A'	1433	1433	13.29
9	A'	1417	1417	1.72
10	A'	1397	1397	0.44
11	A'	1264	1264	398.09
12	A'	1144	1144	10.95
13	A'	1058	1058	17.91
14	A'	881	881	8.75
15	A'	805	805	3.84
16	A'	386	386	6.09
17	A'	229	229	7.14
18	A"	3155	3155	28.36
19	A"	3116	3116	9.12
20	A"	1492	1492	5.60
21	A"	1303	1303	1.46
22	A"	1187	1187	4.55
23	A"	1051	1051	0.35
24	A"	809	809	0.88
25	A"	344	344	19.12
26	A"	229	229	2.13
27	A"	44	44	0.66

Atom	x (Å)	y (Å)	z (Å)
C1	-2.173	-0.281	0.000
C2	-0.686	-0.564	0.000
O3	0.000	0.696	0.000
C4	1.329	0.629	0.000
O5	1.981	-0.376	0.000
H6	-2.725	-1.225	0.000
H7	-2.461	0.289	0.887
H8	-2.461	0.289	-0.887
H9	-0.380	-1.134	-0.882
H10	-0.380	-1.134	0.882
H11	1.742	1.648	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5135	2.3825	3.6177	4.1546	1.0931	1.0929	1.0929	2.1729	2.1729	4.3645
C2	1.5135		1.4344	2.3410	2.6733	2.1434	2.1593	2.1593	1.0943	1.0943	3.2846
O3	2.3825	1.4344		1.3302	2.2520	3.3338	2.6471	2.6471	2.0666	2.0666	1.9853
C4	3.6177	2.3410	1.3302		1.1976	4.4571	3.9064	3.9064	2.6081	2.6081	1.1003
O5	4.1546	2.6733	2.2520	1.1976		4.7816	4.5774	4.5774	2.6313	2.6313	2.0382
H6	1.0931	2.1434	3.3338	4.4571	4.7816		1.7738	1.7738	2.5076	2.5076	5.3111
H7	1.0929	2.1593	2.6471	3.9064	4.5774	1.7738		1.7742	3.0798	2.5207	4.5052
H8	1.0929	2.1593	2.6471	3.9064	4.5774	1.7738	1.7742		2.5207	3.0798	4.5052
H9	2.1729	1.0943	2.0666	2.6081	2.6313	2.5076	3.0798	2.5207		1.7648	3.6083
H10	2.1729	1.0943	2.0666	2.6081	2.6313	2.5076	2.5207	3.0798	1.7648		3.6083
H11	4.3645	3.2846	1.9853	1.1003	2.0382	5.3111	4.5052	4.5052	3.6083	3.6083

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.810	C1	C2	H9	111.865
C1	C2	H10	111.865	C2	C1	H6	109.578
C2	C1	H7	110.852	C2	C1	H8	110.852
C2	O3	C4	115.671	O3	C2	H9	108.875
O3	C2	H10	108.875	O3	C4	O5	125.893
O3	C4	H11	109.167	O5	C4	H11	124.940
H6	C1	H7	108.479	H6	C1	H8	108.479
H7	C1	H8	108.532	H9	C2	H10	107.485

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

using model chemistry: wB97X-D/6-31G(2df,p)

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	-0.445
2	C	-0.078
3	O	-0.227
4	C	0.194
5	O	-0.323
6	H	0.146
7	H	0.152
8	H	0.152
9	H	0.147
10	H	0.147
11	H	0.135

	x	y	z	Total
	-1.987	0.583	0.000	2.071
CHELPG
AIM
ESP

	x	y	z
x	7.162	0.295	0.000
y	0.295	5.786	0.000
z	0.000	0.000	4.557

<r²>	134.525
(<r²>)^1/2	11.598

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

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

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