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	hartrees
Energy at 0K	-268.500535
Energy at 298.15K	-268.507677
HF Energy	-268.500535
Nuclear repulsion energy	177.491210

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	2993	21.62
2	A'	3056	2942	11.29
3	A'	3043	2929	13.87
4	A'	3032	2919	62.38
5	A'	1791	1724	325.08
6	A'	1519	1462	7.62
7	A'	1499	1443	2.62
8	A'	1427	1373	11.77
9	A'	1402	1350	0.78
10	A'	1398	1345	3.76
11	A'	1205	1160	407.79
12	A'	1133	1090	10.58
13	A'	1026	988	22.20
14	A'	853	821	14.53
15	A'	787	758	0.94
16	A'	380	366	5.14
17	A'	224	215	7.26
18	A"	3119	3002	35.31
19	A"	3090	2975	2.37
20	A"	1488	1432	6.36
21	A"	1298	1250	1.34
22	A"	1180	1136	3.95
23	A"	1043	1004	0.00
24	A"	814	783	0.72
25	A"	346	333	20.54
26	A"	231	223	2.04
27	A"	57	55	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	-2.183	-0.286	0.000
C2	-0.700	-0.578	0.000
O3	0.000	0.692	0.000
C4	1.335	0.636	0.000
O5	2.002	-0.361	0.000
H6	-2.741	-1.223	0.000
H7	-2.470	0.283	0.884
H8	-2.470	0.283	-0.884
H9	-0.393	-1.142	-0.881
H10	-0.393	-1.142	0.881
H11	1.738	1.657	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5110	2.3920	3.6374	4.1855	1.0907	1.0899	1.0899	2.1710	2.1710	4.3765
C2	1.5110		1.4500	2.3704	2.7108	2.1400	2.1574	2.1574	1.0901	1.0901	3.3081
O3	2.3920	1.4500		1.3367	2.2619	3.3436	2.6553	2.6553	2.0717	2.0717	1.9885
C4	3.6374	2.3704	1.3367		1.1996	4.4803	3.9229	3.9229	2.6312	2.6312	1.0977
O5	4.1855	2.7108	2.2619	1.1996		4.8202	4.6037	4.6037	2.6679	2.6679	2.0357
H6	1.0907	2.1400	3.3436	4.4803	4.8202		1.7673	1.7673	2.5091	2.5091	5.3255
H7	1.0899	2.1574	2.6553	3.9229	4.6037	1.7673		1.7685	3.0757	2.5190	4.5147
H8	1.0899	2.1574	2.6553	3.9229	4.6037	1.7673	1.7685		2.5190	3.0757	4.5147
H9	2.1710	1.0901	2.0717	2.6312	2.6679	2.5091	3.0757	2.5190		1.7611	3.6266
H10	2.1710	1.0901	2.0717	2.6312	2.6679	2.5091	2.5190	3.0757	1.7611		3.6266
H11	4.3765	3.3081	1.9885	1.0977	2.0357	5.3255	4.5147	4.5147	3.6266	3.6266

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.749	C1	C2	H9	112.145
C1	C2	H10	112.145	C2	C1	H6	109.620
C2	C1	H7	111.053	C2	C1	H8	111.053
C2	O3	C4	116.498	O3	C2	H9	108.465
O3	C2	H10	108.465	O3	C4	O5	126.125
O3	C4	H11	109.149	O5	C4	H11	124.725
H6	C1	H7	108.288	H6	C1	H8	108.288
H7	C1	H8	108.451	H9	C2	H10	107.760

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.227
2	C	0.023
3	O	-0.256
4	C	0.208
5	O	-0.304
6	H	0.080
7	H	0.087
8	H	0.087
9	H	0.101
10	H	0.101
11	H	0.101

	x	y	z	Total
	-2.144	0.542	0.000	2.211
CHELPG
AIM
ESP

	x	y	z
x	8.096	0.258	0.000
y	0.258	6.524	0.000
z	0.000	0.000	5.168

<r²>	136.591
(<r²>)^1/2	11.687

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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