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	hartrees
Energy at 0K	-266.929796
Energy at 298.15K	-266.937232
HF Energy	-266.929796
Nuclear repulsion energy	179.728319

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3232	2937	41.73	56.17	0.61	0.75
2	A'	3221	2927	57.93	116.55	0.21	0.35
3	A'	3204	2912	12.89	107.58	0.12	0.21
4	A'	3168	2878	20.18	137.78	0.01	0.01
5	A'	1967	1787	443.64	9.71	0.18	0.30
6	A'	1647	1496	8.58	1.76	0.63	0.77
7	A'	1616	1469	2.64	5.71	0.74	0.85
8	A'	1561	1418	14.59	1.21	0.34	0.51
9	A'	1536	1396	4.57	2.96	0.29	0.45
10	A'	1520	1382	0.18	0.18	0.24	0.39
11	A'	1364	1240	556.37	2.17	0.13	0.23
12	A'	1228	1115	16.18	5.82	0.13	0.23
13	A'	1108	1007	20.63	3.84	0.71	0.83
14	A'	939	853	18.96	6.74	0.20	0.34
15	A'	857	779	2.44	3.71	0.29	0.45
16	A'	410	372	6.17	1.70	0.24	0.39
17	A'	243	221	9.52	0.43	0.24	0.39
18	A"	3257	2960	54.46	4.35	0.75	0.86
19	A"	3227	2932	3.70	90.43	0.75	0.86
20	A"	1602	1456	5.61	5.00	0.75	0.86
21	A"	1414	1285	2.10	3.32	0.75	0.86
22	A"	1287	1170	4.63	0.13	0.75	0.86
23	A"	1190	1081	1.90	0.99	0.75	0.86
24	A"	873	793	0.15	0.09	0.75	0.86
25	A"	351	319	26.76	0.92	0.75	0.86
26	A"	256	232	4.67	0.41	0.75	0.86
27	A"	77	70	1.01	0.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.165	-0.305	0.000
C2	-0.681	-0.586	0.000
O3	0.000	0.665	0.000
C4	1.309	0.648	0.000
O5	1.988	-0.314	0.000
H6	-2.713	-1.240	0.000
H7	-2.451	0.260	0.879
H8	-2.451	0.260	-0.879
H9	-0.381	-1.146	-0.874
H10	-0.381	-1.146	0.874
H11	1.698	1.663	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5106	2.3724	3.6028	4.1530	1.0836	1.0826	1.0826	2.1580	2.1580	4.3352
C2	1.5106		1.4241	2.3419	2.6826	2.1342	2.1494	2.1494	1.0809	1.0809	3.2734
O3	2.3724	1.4241		1.3092	2.2156	3.3145	2.6353	2.6353	2.0464	2.0464	1.9693
C4	3.6028	2.3419	1.3092		1.1776	4.4430	3.8812	3.8812	2.6151	2.6151	1.0863
O5	4.1530	2.6826	2.2156	1.1776		4.7906	4.5613	4.5613	2.6581	2.6581	1.9981
H6	1.0836	2.1342	3.3145	4.4430	4.7906		1.7575	1.7575	2.4923	2.4923	5.2798
H7	1.0826	2.1494	2.6353	3.8812	4.5613	1.7575		1.7570	3.0554	2.5026	4.4670
H8	1.0826	2.1494	2.6353	3.8812	4.5613	1.7575	1.7570		2.5026	3.0554	4.4670
H9	2.1580	1.0809	2.0464	2.6151	2.6581	2.4923	3.0554	2.5026		1.7489	3.6017
H10	2.1580	1.0809	2.0464	2.6151	2.6581	2.4923	2.5026	3.0554	1.7489		3.6017
H11	4.3352	3.2734	1.9693	1.0863	1.9981	5.2798	4.4670	4.4670	3.6017	3.6017

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.847	C1	C2	H9	111.687
C1	C2	H10	111.687	C2	C1	H6	109.610
C2	C1	H7	110.889	C2	C1	H8	110.889
C2	O3	C4	117.857	O3	C2	H9	108.780
O3	C2	H10	108.780	O3	C4	O5	125.903
O3	C4	H11	110.238	O5	C4	H11	123.859
H6	C1	H7	108.452	H6	C1	H8	108.452
H7	C1	H8	108.478	H9	C2	H10	107.989

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

using model chemistry: HF/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	-0.366
2	C	0.216
3	O	-0.733
4	C	0.855
5	O	-0.753
6	H	0.124
7	H	0.128
8	H	0.128
9	H	0.133
10	H	0.133
11	H	0.134

	x	y	z	Total
	-2.199	0.731	0.000	2.317
CHELPG
AIM
ESP

	x	y	z
x	7.331	0.139	0.000
y	0.139	6.088	0.000
z	0.000	0.000	4.985

<r²>	134.198
(<r²>)^1/2	11.584

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

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

States and conformations

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