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	hartrees
Energy at 0K	-268.324447
Energy at 298.15K	-268.331482
HF Energy	-268.324447
Nuclear repulsion energy	176.373040

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3065	3021	25.60
2	A'	3004	2961	14.94
3	A'	2994	2951	17.44
4	A'	2966	2923	75.80
5	A'	1744	1719	309.07
6	A'	1488	1467	7.22
7	A'	1472	1451	2.72
8	A'	1398	1378	12.58
9	A'	1374	1354	0.93
10	A'	1364	1344	6.74
11	A'	1145	1128	367.52
12	A'	1109	1093	15.49
13	A'	997	983	27.41
14	A'	822	810	16.08
15	A'	764	753	0.35
16	A'	372	366	4.99
17	A'	218	215	6.67
18	A"	3077	3033	40.63
19	A"	3044	3000	5.97
20	A"	1461	1440	6.38
21	A"	1270	1251	0.82
22	A"	1152	1135	4.26
23	A"	998	983	0.02
24	A"	799	788	0.73
25	A"	343	338	20.30
26	A"	228	225	2.04
27	A"	39	38	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	2.194	-0.280	0.000
C2	0.709	-0.578	0.000
O3	0.000	0.702	0.000
C4	-1.346	0.633	0.000
O5	-2.014	-0.374	0.000
H6	2.754	-1.222	0.000
H7	2.481	0.291	0.889
H8	2.481	0.291	-0.889
H9	0.401	-1.144	0.886
H10	0.401	-1.144	-0.886
H11	-1.750	1.660	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5144	2.4038	3.6564	4.2087	1.0960	1.0948	1.0948	2.1787	2.1787	4.3958
C2	1.5144		1.4631	2.3858	2.7305	2.1440	2.1644	2.1644	1.0956	1.0956	3.3255
O3	2.4038	1.4631		1.3482	2.2829	3.3596	2.6674	2.6674	2.0862	2.0862	1.9956
C4	3.6564	2.3858	1.3482		1.2076	4.5007	3.9443	3.9443	2.6448	2.6448	1.1040
O5	4.2087	2.7305	2.2829	1.2076		4.8427	4.6297	4.6297	2.6847	2.6847	2.0511
H6	1.0960	2.1440	3.3596	4.5007	4.8427		1.7760	1.7760	2.5157	2.5157	5.3478
H7	1.0948	2.1644	2.6674	3.9443	4.6297	1.7760		1.7780	2.5271	3.0881	4.5354
H8	1.0948	2.1644	2.6674	3.9443	4.6297	1.7760	1.7780		3.0881	2.5271	4.5354
H9	2.1787	1.0956	2.0862	2.6448	2.6847	2.5157	2.5271	3.0881		1.7718	3.6437
H10	2.1787	1.0956	2.0862	2.6448	2.6847	2.5157	3.0881	2.5271	1.7718		3.6437
H11	4.3958	3.3255	1.9956	1.1040	2.0511	5.3478	4.5354	4.5354	3.6437	3.6437

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.655	C1	C2	H9	112.183
C1	C2	H10	112.183	C2	C1	H6	109.388
C2	C1	H7	111.074	C2	C1	H8	111.074
C2	O3	C4	116.067	O3	C2	H9	108.389
O3	C2	H10	108.389	O3	C4	O5	126.462
O3	C4	H11	108.526	O5	C4	H11	125.012
H6	C1	H7	108.319	H6	C1	H8	108.319
H7	C1	H8	108.584	H9	C2	H10	107.917

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

using model chemistry: B97D3/TZVP

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	-0.293
2	C	-0.088
3	O	-0.177
4	C	0.190
5	O	-0.301
6	H	0.111
7	H	0.117
8	H	0.117
9	H	0.124
10	H	0.124
11	H	0.077

	x	y	z	Total
	2.158	0.432	0.000	2.201
CHELPG
AIM
ESP

	x	y	z
x	8.138	-0.231	0.000
y	-0.231	6.539	0.000
z	0.000	0.000	5.058

<r²>	137.901
(<r²>)^1/2	11.743

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

using model chemistry: B97D3/TZVP

States and conformations

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