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	hartrees
Energy at 0K	-268.288957
Energy at 298.15K	-268.296134
HF Energy	-267.971169
Nuclear repulsion energy	177.740345

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3142	19.46
2	A'	3084	3084	8.64
3	A'	3076	3076	59.04
4	A'	3067	3067	14.24
5	A'	1776	1776	303.61
6	A'	1531	1531	7.80
7	A'	1512	1512	2.54
8	A'	1437	1437	13.59
9	A'	1408	1408	0.41
10	A'	1404	1404	5.10
11	A'	1212	1212	408.95
12	A'	1142	1142	8.95
13	A'	1039	1039	19.48
14	A'	860	860	13.53
15	A'	788	788	1.52
16	A'	382	382	5.09
17	A'	227	227	7.16
18	A"	3152	3152	32.24
19	A"	3124	3124	2.59
20	A"	1500	1500	6.25
21	A"	1308	1308	1.40
22	A"	1190	1190	3.90
23	A"	1046	1046	0.00
24	A"	818	818	0.59
25	A"	347	347	20.53
26	A"	236	236	2.14
27	A"	62	62	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	-2.177	-0.272	0.000
C2	-0.698	-0.570	0.000
O3	0.000	0.699	0.000
C4	1.337	0.627	0.000
O5	1.989	-0.383	0.000
H6	-2.738	-1.206	0.000
H7	-2.458	0.298	0.883
H8	-2.458	0.298	-0.883
H9	-0.391	-1.132	-0.880
H10	-0.391	-1.132	0.880
H11	1.752	1.639	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5093	2.3840	3.6269	4.1679	1.0889	1.0881	1.0881	2.1690	2.1690	4.3691
C2	1.5093		1.4479	2.3598	2.6932	2.1371	2.1525	2.1525	1.0883	1.0883	3.2982
O3	2.3840	1.4479		1.3385	2.2648	3.3352	2.6430	2.6430	2.0690	2.0690	1.9880
C4	3.6269	2.3598	1.3385		1.2027	4.4674	3.9103	3.9103	2.6176	2.6176	1.0943
O5	4.1679	2.6932	2.2648	1.2027		4.7980	4.5854	4.5854	2.6457	2.6457	2.0365
H6	1.0889	2.1371	3.3352	4.4674	4.7980		1.7658	1.7658	2.5074	2.5074	5.3149
H7	1.0881	2.1525	2.6430	3.9103	4.5854	1.7658		1.7665	3.0704	2.5139	4.5062
H8	1.0881	2.1525	2.6430	3.9103	4.5854	1.7658	1.7665		2.5139	3.0704	4.5062
H9	2.1690	1.0883	2.0690	2.6176	2.6457	2.5074	3.0704	2.5139		1.7593	3.6119
H10	2.1690	1.0883	2.0690	2.6176	2.6457	2.5074	2.5139	3.0704	1.7593		3.6119
H11	4.3691	3.2982	1.9880	1.0943	2.0365	5.3149	4.5062	4.5062	3.6119	3.6119

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.430	C1	C2	H9	112.220
C1	C2	H10	112.220	C2	C1	H6	109.617
C2	C1	H7	110.896	C2	C1	H8	110.896
C2	O3	C4	115.696	O3	C2	H9	108.499
O3	C2	H10	108.499	O3	C4	O5	125.973
O3	C4	H11	109.192	O5	C4	H11	124.835
H6	C1	H7	108.412	H6	C1	H8	108.412
H7	C1	H8	108.536	H9	C2	H10	107.858

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

using model chemistry: B2PLYP/Def2TZVPP

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	-0.231
2	C	0.024
3	O	-0.255
4	C	0.232
5	O	-0.316
6	H	0.080
7	H	0.088
8	H	0.088
9	H	0.098
10	H	0.098
11	H	0.094

	x	y	z	Total
	-2.060	0.554	0.000	2.133
CHELPG
AIM
ESP

	x	y	z
x	8.017	0.212	0.000
y	0.212	6.456	0.000
z	0.000	0.000	5.114

<r²>	135.857
(<r²>)^1/2	11.656

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

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

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