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	hartrees
Energy at 0K	-266.773167
Energy at 298.15K	-266.780443
HF Energy	-266.773167
Nuclear repulsion energy	175.991219

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3195	3063	11.02
2	A'	3134	3004	7.40
3	A'	3121	2992	6.87
4	A'	3093	2965	43.29
5	A'	1785	1712	207.17
6	A'	1589	1524	9.58
7	A'	1573	1508	6.02
8	A'	1480	1419	14.15
9	A'	1426	1367	6.23
10	A'	1424	1365	4.17
11	A'	1219	1169	385.65
12	A'	1161	1113	9.53
13	A'	1047	1004	9.08
14	A'	871	835	7.90
15	A'	801	768	5.84
16	A'	376	361	9.40
17	A'	223	214	8.02
18	A"	3205	3073	18.92
19	A"	3172	3041	5.90
20	A"	1564	1499	8.13
21	A"	1323	1268	0.04
22	A"	1210	1160	7.79
23	A"	1060	1017	0.03
24	A"	861	826	2.19
25	A"	342	328	26.17
26	A"	275	263	7.16
27	A"	77	74	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-2.190	-0.246	0.000
C2	-0.706	-0.588	0.000
O3	0.000	0.710	0.000
C4	1.360	0.631	0.000
O5	1.988	-0.414	0.000
H6	-2.789	-1.161	0.000
H7	-2.435	0.342	0.887
H8	-2.435	0.342	-0.887
H9	-0.407	-1.155	-0.885
H10	-0.407	-1.155	0.885
H11	1.781	1.639	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5231	2.3898	3.6572	4.1812	1.0932	1.0924	1.0924	2.1885	2.1885	4.3956
C2	1.5231		1.4773	2.3987	2.6990	2.1609	2.1546	2.1546	1.0931	1.0931	3.3376
O3	2.3898	1.4773		1.3628	2.2839	3.3586	2.6175	2.6175	2.1040	2.1040	2.0084
C4	3.6572	2.3987	1.3628		1.2192	4.5200	3.9084	3.9084	2.6637	2.6637	1.0919
O5	4.1812	2.6990	2.2839	1.2192		4.8350	4.5739	4.5739	2.6581	2.6581	2.0636
H6	1.0932	2.1609	3.3586	4.5200	4.8350		1.7808	1.7808	2.5418	2.5418	5.3594
H7	1.0924	2.1546	2.6175	3.9084	4.5739	1.7808		1.7742	3.0816	2.5208	4.4990
H8	1.0924	2.1546	2.6175	3.9084	4.5739	1.7808	1.7742		2.5208	3.0816	4.4990
H9	2.1885	1.0931	2.1040	2.6637	2.6581	2.5418	3.0816	2.5208		1.7708	3.6568
H10	2.1885	1.0931	2.1040	2.6637	2.6581	2.5418	2.5208	3.0816	1.7708		3.6568
H11	4.3956	3.3376	2.0084	1.0919	2.0636	5.3594	4.4990	4.4990	3.6568	3.6568

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	105.580	C1	C2	H9	112.509
C1	C2	H10	112.509	C2	C1	H6	110.287
C2	C1	H7	109.833	C2	C1	H8	109.833
C2	O3	C4	115.200	O3	C2	H9	108.968
O3	C2	H10	108.968	O3	C4	O5	124.300
O3	C4	H11	109.313	O5	C4	H11	126.387
H6	C1	H7	109.130	H6	C1	H8	109.130
H7	C1	H8	108.596	H9	C2	H10	108.197

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

using model chemistry: M06-2X/3-21G

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	-0.594
2	C	-0.168
3	O	-0.535
4	C	0.470
5	O	-0.480
6	H	0.204
7	H	0.219
8	H	0.219
9	H	0.225
10	H	0.225
11	H	0.218

	x	y	z	Total
	-1.712	0.455	0.000	1.772
CHELPG
AIM
ESP

	x	y	z
x	6.300	0.234	0.000
y	0.234	5.057	0.000
z	0.000	0.000	3.637

<r²>	136.890
(<r²>)^1/2	11.700

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

using model chemistry: M06-2X/3-21G

States and conformations

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