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	hartrees
Energy at 0K	-268.331751
Energy at 298.15K	-268.338785
HF Energy	-268.331751
Nuclear repulsion energy	176.537816

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3061	3014	23.80
2	A'	3003	2958	14.11
3	A'	2991	2946	17.62
4	A'	2961	2916	71.35
5	A'	1736	1709	318.25
6	A'	1484	1461	6.89
7	A'	1468	1445	2.21
8	A'	1391	1369	9.90
9	A'	1365	1344	1.00
10	A'	1359	1338	6.38
11	A'	1146	1128	361.89
12	A'	1106	1089	14.21
13	A'	997	981	28.06
14	A'	820	808	15.01
15	A'	762	750	0.31
16	A'	371	365	4.65
17	A'	219	215	6.64
18	A"	3072	3025	38.67
19	A"	3041	2994	3.88
20	A"	1457	1435	5.87
21	A"	1267	1248	1.02
22	A"	1149	1132	3.62
23	A"	999	984	0.08
24	A"	796	783	0.78
25	A"	340	335	18.48
26	A"	221	218	1.73
27	A"	44	43	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	-2.192	-0.282	0.000
C2	-0.707	-0.576	0.000
O3	0.000	0.704	0.000
C4	1.345	0.632	0.000
O5	2.010	-0.376	0.000
H6	-2.749	-1.225	0.000
H7	-2.481	0.288	0.888
H8	-2.481	0.288	-0.888
H9	-0.396	-1.139	-0.885
H10	-0.396	-1.139	0.885
H11	1.751	1.658	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5136	2.4035	3.6534	4.2031	1.0948	1.0938	1.0938	2.1782	2.1782	4.3947
C2	1.5136		1.4620	2.3815	2.7247	2.1419	2.1633	2.1633	1.0942	1.0942	3.3217
O3	2.4035	1.4620		1.3470	2.2814	3.3576	2.6678	2.6678	2.0819	2.0819	1.9944
C4	3.6534	2.3815	1.3470		1.2071	4.4951	3.9428	3.9428	2.6361	2.6361	1.1032
O5	4.2031	2.7247	2.2814	1.2071		4.8337	4.6257	4.6257	2.6745	2.6745	2.0496
H6	1.0948	2.1419	3.3576	4.4951	4.8337		1.7740	1.7740	2.5153	2.5153	5.3440
H7	1.0938	2.1633	2.6678	3.9428	4.6257	1.7740		1.7761	3.0865	2.5264	4.5364
H8	1.0938	2.1633	2.6678	3.9428	4.6257	1.7740	1.7761		2.5264	3.0865	4.5364
H9	2.1782	1.0942	2.0819	2.6361	2.6745	2.5153	3.0865	2.5264		1.7700	3.6350
H10	2.1782	1.0942	2.0819	2.6361	2.6745	2.5153	2.5264	3.0865	1.7700		3.6350
H11	4.3947	3.3217	1.9944	1.1032	2.0496	5.3440	4.5364	4.5364	3.6350	3.6350

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.742	C1	C2	H9	112.289
C1	C2	H10	112.289	C2	C1	H6	109.354
C2	C1	H7	111.109	C2	C1	H8	111.109
C2	O3	C4	115.886	O3	C2	H9	108.209
O3	C2	H10	108.209	O3	C4	O5	126.470
O3	C4	H11	108.561	O5	C4	H11	124.969
H6	C1	H7	108.310	H6	C1	H8	108.310
H7	C1	H8	108.563	H9	C2	H10	107.957

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

using model chemistry: B97D3/aug-cc-pVTZ

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	-0.485
2	C	0.147
3	O	-0.241
4	C	0.042
5	O	-0.555
6	H	0.146
7	H	0.148
8	H	0.148
9	H	0.145
10	H	0.145
11	H	0.360

	x	y	z	Total
	-2.190	0.472	0.000	2.240
CHELPG
AIM
ESP

	x	y	z
x	8.989	0.281	0.000
y	0.281	7.148	0.000
z	0.000	0.000	5.665

<r²>	137.673
(<r²>)^1/2	11.733

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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