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	hartrees
Energy at 0K	-268.296244
Energy at 298.15K	-268.303423
HF Energy	-268.296244
Nuclear repulsion energy	177.897238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3005	20.96
2	A'	3097	2938	39.79
3	A'	3095	2935	44.46
4	A'	3083	2924	15.15
5	A'	1871	1774	300.94
6	A'	1547	1468	7.71
7	A'	1530	1452	2.61
8	A'	1463	1387	17.73
9	A'	1430	1356	2.11
10	A'	1417	1344	1.85
11	A'	1276	1210	408.32
12	A'	1158	1098	12.52
13	A'	1064	1009	19.09
14	A'	887	841	10.85
15	A'	807	765	3.83
16	A'	389	369	6.69
17	A'	232	220	7.61
18	A"	3171	3008	35.11
19	A"	3142	2980	7.24
20	A"	1523	1445	6.61
21	A"	1318	1250	0.98
22	A"	1199	1137	5.43
23	A"	1044	990	0.59
24	A"	821	779	0.79
25	A"	348	330	21.76
26	A"	236	224	2.56
27	A"	54	51	0.62

Atom	x (Å)	y (Å)	z (Å)
C1	-2.175	-0.274	0.000
C2	-0.690	-0.566	0.000
O3	0.000	0.697	0.000
C4	1.331	0.628	0.000
O5	1.985	-0.383	0.000
H6	-2.735	-1.215	0.000
H7	-2.460	0.297	0.888
H8	-2.460	0.297	-0.888
H9	-0.385	-1.134	-0.884
H10	-0.385	-1.134	0.884
H11	1.749	1.645	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5135	2.3826	3.6209	4.1619	1.0943	1.0937	1.0937	2.1741	2.1741	4.3686
C2	1.5135		1.4396	2.3477	2.6816	2.1452	2.1598	2.1598	1.0942	1.0942	3.2920
O3	2.3826	1.4396		1.3332	2.2598	3.3372	2.6455	2.6455	2.0694	2.0694	1.9892
C4	3.6209	2.3477	1.3332		1.2033	4.4643	3.9077	3.9077	2.6131	2.6131	1.0995
O5	4.1619	2.6816	2.2598	1.2033		4.7928	4.5834	4.5834	2.6383	2.6383	2.0410
H6	1.0943	2.1452	3.3372	4.4643	4.7928		1.7752	1.7752	2.5124	2.5124	5.3183
H7	1.0937	2.1598	2.6455	3.9077	4.5834	1.7752		1.7757	3.0813	2.5210	4.5075
H8	1.0937	2.1598	2.6455	3.9077	4.5834	1.7752	1.7757		2.5210	3.0813	4.5075
H9	2.1741	1.0942	2.0694	2.6131	2.6383	2.5124	3.0813	2.5210		1.7676	3.6131
H10	2.1741	1.0942	2.0694	2.6131	2.6383	2.5124	2.5210	3.0813	1.7676		3.6131
H11	4.3686	3.2920	1.9892	1.0995	2.0410	5.3183	4.5075	4.5075	3.6131	3.6131

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.551	C1	C2	H9	111.972
C1	C2	H10	111.972	C2	C1	H6	109.649
C2	C1	H7	110.844	C2	C1	H8	110.844
C2	O3	C4	115.657	O3	C2	H9	108.756
O3	C2	H10	108.756	O3	C4	O5	125.902
O3	C4	H11	109.331	O5	C4	H11	124.767
H6	C1	H7	108.449	H6	C1	H8	108.449
H7	C1	H8	108.535	H9	C2	H10	107.753

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

using model chemistry: wB97X-D/6-31G*

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	-0.519
2	C	-0.082
3	O	-0.426
4	C	0.387
5	O	-0.436
6	H	0.176
7	H	0.184
8	H	0.184
9	H	0.184
10	H	0.184
11	H	0.164

	x	y	z	Total
	-2.020	0.562	0.000	2.096
CHELPG
AIM
ESP

	x	y	z
x	6.773	0.216	0.000
y	0.216	5.554	0.000
z	0.000	0.000	4.223

<r²>	134.996
(<r²>)^1/2	11.619

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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