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	hartrees
Energy at 0K	-52.433467
Energy at 298.15K	-52.440547
HF Energy	-52.433467
Nuclear repulsion energy	97.634679

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3189	3189	44.57
2	A'	3157	3157	64.57
3	A'	3108	3108	27.16
4	A'	3088	3088	25.46
5	A'	1672	1672	298.35
6	A'	1536	1536	17.74
7	A'	1522	1522	5.87
8	A'	1460	1460	28.29
9	A'	1419	1419	3.55
10	A'	1387	1387	10.51
11	A'	1204	1204	432.43
12	A'	1151	1151	5.76
13	A'	1052	1052	21.48
14	A'	836	836	15.97
15	A'	757	757	2.23
16	A'	369	369	8.27
17	A'	213	213	9.78
18	A"	3201	3201	73.21
19	A"	3169	3169	11.75
20	A"	1512	1512	10.27
21	A"	1308	1308	0.54
22	A"	1187	1187	8.73
23	A"	1009	1009	1.07
24	A"	828	828	2.59
25	A"	330	330	39.14
26	A"	228	228	4.09
27	A"	64	64	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	-2.224	-0.262	0.000
C2	-0.728	-0.597	0.000
O3	0.000	0.699	0.000
C4	1.368	0.650	0.000
O5	2.044	-0.392	0.000
H6	-2.812	-1.193	0.000
H7	-2.489	0.323	0.893
H8	-2.489	0.323	-0.893
H9	-0.421	-1.162	-0.892
H10	-0.421	-1.162	0.892
H11	1.781	1.668	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5331	2.4225	3.7059	4.2700	1.1018	1.1000	1.1000	2.2033	2.2033	4.4451
C2	1.5331		1.4870	2.4394	2.7797	2.1678	2.1788	2.1788	1.0992	1.0992	3.3800
O3	2.4225	1.4870		1.3690	2.3173	3.3897	2.6714	2.6714	2.1066	2.1066	2.0271
C4	3.7059	2.4394	1.3690		1.2427	4.5689	3.9732	3.9732	2.6989	2.6989	1.0977
O5	4.2700	2.7797	2.3173	1.2427		4.9221	4.6757	4.6757	2.7327	2.7327	2.0766
H6	1.1018	2.1678	3.3897	4.5689	4.9221		1.7888	1.7888	2.5519	2.5519	5.4112
H7	1.1000	2.1788	2.6714	3.9732	4.6757	1.7888		1.7866	3.1093	2.5458	4.5653
H8	1.1000	2.1788	2.6714	3.9732	4.6757	1.7888	1.7866		2.5458	3.1093	4.5653
H9	2.2033	1.0992	2.1066	2.6989	2.7327	2.5519	3.1093	2.5458		1.7836	3.6951
H10	2.2033	1.0992	2.1066	2.6989	2.7327	2.5519	2.5458	3.1093	1.7836		3.6951
H11	4.4451	3.3800	2.0271	1.0977	2.0766	5.4112	4.5653	4.5653	3.6951	3.6951

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	106.658	C1	C2	H9	112.617
C1	C2	H10	112.617	C2	C1	H6	109.635
C2	C1	H7	110.607	C2	C1	H8	110.607
C2	O3	C4	117.269	O3	C2	H9	108.155
O3	C2	H10	108.155	O3	C4	O5	124.998
O3	C4	H11	110.042	O5	C4	H11	124.960
H6	C1	H7	108.670	H6	C1	H8	108.670
H7	C1	H8	108.602	H9	C2	H10	108.449

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

using model chemistry: wB97X-D/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	-0.275
2	C	-0.243
3	O	-0.179
4	C	-0.135
5	O	-0.161
6	H	0.137
7	H	0.144
8	H	0.144
9	H	0.177
10	H	0.177
11	H	0.214

	x	y	z	Total
	-2.305	0.519	0.000	2.363
CHELPG
AIM
ESP

	x	y	z
x	7.002	0.084	0.000
y	0.084	5.368	0.000
z	0.000	0.000	3.982

<r²>	114.948
(<r²>)^1/2	10.721

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

using model chemistry: wB97X-D/CEP-31G

States and conformations

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