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	hartrees
Energy at 0K	-51.356944
Energy at 298.15K	-51.364330
HF Energy	-51.356944
Nuclear repulsion energy	99.901385

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'	3317	2979	80.94	109.64	0.25	0.40
2	A'	3304	2967	83.44	52.87	0.62	0.76
3	A'	3283	2949	15.98	123.83	0.18	0.30
4	A'	3232	2903	34.74	135.27	0.02	0.04
5	A'	1976	1774	491.37	7.50	0.22	0.36
6	A'	1650	1482	6.01	2.82	0.45	0.62
7	A'	1625	1459	2.55	17.29	0.72	0.83
8	A'	1575	1415	20.69	5.19	0.44	0.61
9	A'	1523	1368	5.02	4.61	0.46	0.63
10	A'	1516	1362	3.81	0.56	0.50	0.66
11	A'	1366	1227	561.02	1.23	0.38	0.55
12	A'	1228	1103	16.98	9.15	0.27	0.42
13	A'	1113	1000	23.27	6.72	0.75	0.86
14	A'	939	843	22.68	9.90	0.30	0.46
15	A'	844	758	2.75	4.61	0.46	0.63
16	A'	402	361	7.05	1.79	0.36	0.53
17	A'	243	218	9.71	0.37	0.37	0.54
18	A"	3344	3003	87.11	14.08	0.75	0.86
19	A"	3306	2969	18.87	93.59	0.75	0.86
20	A"	1613	1448	3.79	15.32	0.75	0.86
21	A"	1415	1270	1.78	16.41	0.75	0.86
22	A"	1283	1152	6.66	0.90	0.75	0.86
23	A"	1171	1051	2.54	1.14	0.75	0.86
24	A"	863	775	0.00	0.16	0.75	0.86
25	A"	347	311	32.17	0.93	0.75	0.86
26	A"	253	227	5.27	0.53	0.75	0.86
27	A"	84	75	1.02	0.15	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.184	-0.289	0.000
C2	-0.686	-0.586	0.000
O3	0.000	0.680	0.000
C4	1.323	0.644	0.000
O5	1.999	-0.344	0.000
H6	-2.743	-1.227	0.000
H7	-2.463	0.282	0.886
H8	-2.463	0.282	-0.886
H9	-0.384	-1.146	-0.881
H10	-0.384	-1.146	0.881
H11	1.727	1.658	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5278	2.3897	3.6298	4.1833	1.0916	1.0903	1.0903	2.1804	2.1804	4.3695
C2	1.5278		1.4393	2.3555	2.6951	2.1548	2.1675	2.1675	1.0874	1.0874	3.2948
O3	2.3897	1.4393		1.3239	2.2455	3.3406	2.6477	2.6477	2.0635	2.0635	1.9850
C4	3.6298	2.3555	1.3239		1.1968	4.4761	3.9057	3.9057	2.6259	2.6259	1.0913
O5	4.1833	2.6951	2.2455	1.1968		4.8228	4.5918	4.5918	2.6636	2.6636	2.0203
H6	1.0916	2.1548	3.3406	4.4761	4.8228		1.7724	1.7724	2.5198	2.5198	5.3202
H7	1.0903	2.1675	2.6477	3.9057	4.5918	1.7724		1.7711	3.0804	2.5231	4.4986
H8	1.0903	2.1675	2.6477	3.9057	4.5918	1.7724	1.7711		2.5231	3.0804	4.4986
H9	2.1804	1.0874	2.0635	2.6259	2.6636	2.5198	3.0804	2.5231		1.7630	3.6187
H10	2.1804	1.0874	2.0635	2.6259	2.6636	2.5198	2.5231	3.0804	1.7630		3.6187
H11	4.3695	3.2948	1.9850	1.0913	2.0203	5.3202	4.4986	4.4986	3.6187	3.6187

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.258	C1	C2	H9	111.874
C1	C2	H10	111.874	C2	C1	H6	109.573
C2	C1	H7	110.653	C2	C1	H8	110.653
C2	O3	C4	116.901	O3	C2	H9	108.713
O3	C2	H10	108.713	O3	C4	O5	125.892
O3	C4	H11	110.171	O5	C4	H11	123.937
H6	C1	H7	108.641	H6	C1	H8	108.641
H7	C1	H8	108.627	H9	C2	H10	108.321

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

using model chemistry: HF/CEP-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	-0.200
2	C	-0.117
3	O	-0.242
4	C	0.027
5	O	-0.253
6	H	0.112
7	H	0.112
8	H	0.112
9	H	0.134
10	H	0.134
11	H	0.180

	x	y	z	Total
	-2.204	0.733	0.000	2.323
CHELPG
AIM
ESP

	x	y	z
x	6.214	0.021	0.000
y	0.021	5.087	0.000
z	0.000	0.000	4.030

<r²>	111.010
(<r²>)^1/2	10.536

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

using model chemistry: HF/CEP-31G*

States and conformations

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