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	hartrees
Energy at 0K	-266.748148
Energy at 298.15K	-266.755061
HF Energy	-266.748148
Nuclear repulsion energy	174.017434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3086	3034	22.90
2	A'	3027	2976	11.04
3	A'	3015	2963	14.54
4	A'	2986	2935	81.71
5	A'	1676	1648	171.49
6	A'	1545	1519	8.82
7	A'	1532	1506	5.38
8	A'	1434	1410	9.17
9	A'	1370	1347	11.17
10	A'	1361	1338	6.82
11	A'	1117	1098	22.33
12	A'	1096	1078	293.19
13	A'	991	974	23.08
14	A'	796	782	8.01
15	A'	751	738	1.58
16	A'	358	352	7.66
17	A'	213	209	6.39
18	A"	3103	3050	37.37
19	A"	3068	3016	6.47
20	A"	1525	1499	6.92
21	A"	1285	1263	0.04
22	A"	1156	1136	5.61
23	A"	1000	983	0.57
24	A"	827	813	2.31
25	A"	338	332	22.97
26	A"	221	218	1.75
27	A"	4	4	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	-2.211	-0.239	0.000
C2	-0.724	-0.591	0.000
O3	0.000	0.729	0.000
C4	1.380	0.622	0.000
O5	2.015	-0.433	0.000
H6	-2.812	-1.160	0.000
H7	-2.458	0.350	0.893
H8	-2.458	0.350	-0.893
H9	-0.423	-1.156	-0.892
H10	-0.423	-1.156	0.892
H11	1.790	1.644	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5274	2.4136	3.6925	4.2302	1.0997	1.0980	1.0980	2.1978	2.1978	4.4220
C2	1.5274		1.5054	2.4288	2.7440	2.1638	2.1651	2.1651	1.0980	1.0980	3.3641
O3	2.4136	1.5054		1.3838	2.3257	3.3877	2.6424	2.6424	2.1279	2.1279	2.0103
C4	3.6925	2.4288	1.3838		1.2315	4.5550	3.9496	3.9496	2.6851	2.6851	1.1011
O5	4.2302	2.7440	2.3257	1.2315		4.8815	4.6280	4.6280	2.6953	2.6953	2.0890
H6	1.0997	2.1638	3.3877	4.5550	4.8815		1.7899	1.7899	2.5495	2.5495	5.3891
H7	1.0980	2.1651	2.6424	3.9496	4.6280	1.7899		1.7851	3.0973	2.5317	4.5295
H8	1.0980	2.1651	2.6424	3.9496	4.6280	1.7899	1.7851		2.5317	3.0973	4.5295
H9	2.1978	1.0980	2.1279	2.6851	2.6953	2.5495	3.0973	2.5317		1.7835	3.6792
H10	2.1978	1.0980	2.1279	2.6851	2.6953	2.5495	2.5317	3.0973	1.7835		3.6792
H11	4.4220	3.3641	2.0103	1.1011	2.0890	5.3891	4.5295	4.5295	3.6792	3.6792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	105.468	C1	C2	H9	112.658
C1	C2	H10	112.658	C2	C1	H6	109.836
C2	C1	H7	110.040	C2	C1	H8	110.040
C2	O3	C4	114.351	O3	C2	H9	108.634
O3	C2	H10	108.634	O3	C4	O5	125.469
O3	C4	H11	107.454	O5	C4	H11	127.077
H6	C1	H7	109.066	H6	C1	H8	109.066
H7	C1	H8	108.765	H9	C2	H10	108.618

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

using model chemistry: B97D3/3-21G

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	-0.601
2	C	-0.189
3	O	-0.460
4	C	0.405
5	O	-0.453
6	H	0.204
7	H	0.219
8	H	0.219
9	H	0.226
10	H	0.226
11	H	0.204

	x	y	z	Total
	-1.871	0.289	0.000	1.894
CHELPG
AIM
ESP

	x	y	z
x	6.924	0.388	0.000
y	0.388	5.345	0.000
z	0.000	0.000	3.771

<r²>	139.411
(<r²>)^1/2	11.807

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

using model chemistry: B97D3/3-21G

States and conformations

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