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	hartrees
Energy at 0K	-268.485744
Energy at 298.15K	-268.492915
HF Energy	-268.485744
Nuclear repulsion energy	177.222217

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3110	2996	22.79
2	A'	3057	2945	11.07
3	A'	3044	2932	13.75
4	A'	3037	2926	62.12
5	A'	1792	1726	334.00
6	A'	1521	1465	8.39
7	A'	1502	1447	3.04
8	A'	1432	1380	14.29
9	A'	1409	1357	1.65
10	A'	1401	1349	3.15
11	A'	1201	1157	416.30
12	A'	1135	1093	10.71
13	A'	1024	987	22.11
14	A'	853	822	16.47
15	A'	787	758	0.53
16	A'	381	367	5.36
17	A'	225	216	7.41
18	A"	3122	3008	36.61
19	A"	3093	2980	3.24
20	A"	1490	1435	6.98
21	A"	1302	1255	1.18
22	A"	1181	1138	4.46
23	A"	1038	1000	0.03
24	A"	817	787	0.57
25	A"	347	334	23.07
26	A"	238	230	2.43
27	A"	60	58	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	-2.186	-0.285	0.000
C2	-0.703	-0.580	0.000
O3	0.000	0.691	0.000
C4	1.338	0.638	0.000
O5	2.006	-0.360	0.000
H6	-2.746	-1.223	0.000
H7	-2.472	0.284	0.885
H8	-2.472	0.284	-0.885
H9	-0.397	-1.146	-0.882
H10	-0.397	-1.146	0.882
H11	1.739	1.660	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5120	2.3941	3.6426	4.1926	1.0919	1.0909	1.0909	2.1721	2.1721	4.3806
C2	1.5120		1.4532	2.3768	2.7180	2.1415	2.1588	2.1588	1.0912	1.0912	3.3142
O3	2.3941	1.4532		1.3389	2.2651	3.3472	2.6569	2.6569	2.0761	2.0761	1.9907
C4	3.6426	2.3768	1.3389		1.2012	4.4876	3.9270	3.9270	2.6398	2.6398	1.0981
O5	4.1926	2.7180	2.2651	1.2012		4.8296	4.6098	4.6098	2.6776	2.6776	2.0379
H6	1.0919	2.1415	3.3472	4.4876	4.8296		1.7692	1.7692	2.5101	2.5101	5.3315
H7	1.0909	2.1588	2.6569	3.9270	4.6098	1.7692		1.7705	3.0777	2.5199	4.5175
H8	1.0909	2.1588	2.6569	3.9270	4.6098	1.7692	1.7705		2.5199	3.0777	4.5175
H9	2.1721	1.0912	2.0761	2.6398	2.6776	2.5101	3.0777	2.5199		1.7637	3.6350
H10	2.1721	1.0912	2.0761	2.6398	2.6776	2.5101	2.5199	3.0777	1.7637		3.6350
H11	4.3806	3.3142	1.9907	1.0981	2.0379	5.3315	4.5175	4.5175	3.6350	3.6350

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.672	C1	C2	H9	112.094
C1	C2	H10	112.094	C2	C1	H6	109.600
C2	C1	H7	111.040	C2	C1	H8	111.040
C2	O3	C4	116.639	O3	C2	H9	108.526
O3	C2	H10	108.526	O3	C4	O5	126.093
O3	C4	H11	109.146	O5	C4	H11	124.762
H6	C1	H7	108.293	H6	C1	H8	108.293
H7	C1	H8	108.489	H9	C2	H10	107.823

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

using model chemistry: B3LYPultrafine/TZVP

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	-0.316
2	C	-0.092
3	O	-0.211
4	C	0.228
5	O	-0.328
6	H	0.117
7	H	0.123
8	H	0.123
9	H	0.132
10	H	0.132
11	H	0.091

	x	y	z	Total
	-2.147	0.495	0.000	2.203
CHELPG
AIM
ESP

	x	y	z
x	7.794	0.175	0.000
y	0.175	6.351	0.000
z	0.000	0.000	4.973

<r²>	137.046
(<r²>)^1/2	11.707

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

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