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	hartrees
Energy at 0K	-52.442763
Energy at 298.15K	-52.449776
HF Energy	-52.442763
Nuclear repulsion energy	97.303430

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3092	3013	38.24
2	A'	3079	3000	51.43
3	A'	3029	2952	17.42
4	A'	3004	2928	24.71
5	A'	1641	1599	286.12
6	A'	1529	1490	14.59
7	A'	1515	1476	4.26
8	A'	1442	1405	15.53
9	A'	1396	1360	8.36
10	A'	1376	1341	13.59
11	A'	1149	1120	406.60
12	A'	1131	1102	4.44
13	A'	1022	996	14.90
14	A'	804	784	15.34
15	A'	741	722	1.72
16	A'	360	351	6.21
17	A'	206	201	8.55
18	A"	3114	3034	63.19
19	A"	3084	3005	1.84
20	A"	1505	1467	8.25
21	A"	1284	1251	0.53
22	A"	1173	1143	6.54
23	A"	995	970	0.56
24	A"	813	792	1.06
25	A"	328	320	32.58
26	A"	217	212	2.61
27	A"	48	47	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.232	-0.262	0.000
C2	-0.739	-0.602	0.000
O3	0.000	0.702	0.000
C4	1.378	0.651	0.000
O5	2.058	-0.391	0.000
H6	-2.821	-1.188	0.000
H7	-2.499	0.320	0.889
H8	-2.499	0.320	-0.889
H9	-0.433	-1.165	-0.890
H10	-0.433	-1.165	0.890
H11	1.783	1.671	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5313	2.4310	3.7233	4.2917	1.0980	1.0959	1.0959	2.2008	2.2008	4.4562
C2	1.5313		1.4987	2.4600	2.8048	2.1632	2.1773	2.1773	1.0965	1.0965	3.3954
O3	2.4310	1.4987		1.3787	2.3301	3.3957	2.6801	2.6801	2.1128	2.1128	2.0297
C4	3.7233	2.4600	1.3787		1.2448	4.5842	3.9915	3.9915	2.7147	2.7147	1.0973
O5	4.2917	2.8048	2.3301	1.2448		4.9437	4.6973	4.6973	2.7559	2.7559	2.0803
H6	1.0980	2.1632	3.3957	4.5842	4.9437		1.7804	1.7804	2.5487	2.5487	5.4200
H7	1.0959	2.1773	2.6801	3.9915	4.6973	1.7804		1.7785	3.1050	2.5447	4.5778
H8	1.0959	2.1773	2.6801	3.9915	4.6973	1.7804	1.7785		2.5447	3.1050	4.5778
H9	2.2008	1.0965	2.1128	2.7147	2.7559	2.5487	3.1050	2.5447		1.7799	3.7076
H10	2.2008	1.0965	2.1128	2.7147	2.7559	2.5487	2.5447	3.1050	1.7799		3.7076
H11	4.4562	3.3954	2.0297	1.0973	2.0803	5.4200	4.5778	4.5778	3.7076	3.7076

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	106.697	C1	C2	H9	112.713
C1	C2	H10	112.713	C2	C1	H6	109.613
C2	C1	H7	110.853	C2	C1	H8	110.853
C2	O3	C4	117.448	O3	C2	H9	107.996
O3	C2	H10	107.996	O3	C4	O5	125.214
O3	C4	H11	109.603	O5	C4	H11	125.184
H6	C1	H7	108.492	H6	C1	H8	108.492
H7	C1	H8	108.469	H9	C2	H10	108.510

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

using model chemistry: B3LYP/CEP-121G

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	-0.451
2	C	-0.131
3	O	-0.192
4	C	0.012
5	O	-0.191
6	H	0.151
7	H	0.165
8	H	0.165
9	H	0.167
10	H	0.167
11	H	0.137

	x	y	z	Total
	-2.253	0.430	0.000	2.294
CHELPG
AIM
ESP

	x	y	z
x	7.681	0.202	0.000
y	0.202	6.174	0.000
z	0.000	0.000	4.634

<r²>	116.147
(<r²>)^1/2	10.777

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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