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	hartrees
Energy at 0K	-268.132658
Energy at 298.15K	-268.139852
HF Energy	-267.873008
Nuclear repulsion energy	177.183004

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3024	19.25
2	A'	3083	2952	10.39
3	A'	3071	2941	15.37
4	A'	3068	2938	75.98
5	A'	1805	1728	273.89
6	A'	1510	1446	6.59
7	A'	1490	1427	1.98
8	A'	1426	1366	16.31
9	A'	1393	1334	0.91
10	A'	1385	1326	3.60
11	A'	1220	1169	401.15
12	A'	1139	1091	10.50
13	A'	1048	1004	19.18
14	A'	865	829	12.64
15	A'	789	756	2.42
16	A'	382	366	6.03
17	A'	230	220	6.20
18	A"	3165	3031	31.07
19	A"	3131	2998	10.23
20	A"	1474	1412	5.83
21	A"	1294	1239	1.18
22	A"	1180	1131	4.62
23	A"	1038	994	0.15
24	A"	813	779	0.68
25	A"	350	335	18.70
26	A"	243	232	2.14
27	A"	61	58	0.52

Atom	x (Å)	y (Å)	z (Å)
C1	-2.179	-0.262	0.000
C2	-0.695	-0.564	0.000
O3	0.000	0.707	0.000
C4	1.341	0.620	0.000
O5	1.985	-0.402	0.000
H6	-2.751	-1.202	0.000
H7	-2.459	0.317	0.892
H8	-2.459	0.317	-0.892
H9	-0.387	-1.137	-0.888
H10	-0.387	-1.137	0.888
H11	1.763	1.644	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5137	2.3841	3.6286	4.1654	1.1004	1.0999	1.0999	2.1828	2.1828	4.3784
C2	1.5137		1.4489	2.3560	2.6848	2.1521	2.1642	2.1642	1.1007	1.1007	3.3048
O3	2.3841	1.4489		1.3441	2.2734	3.3481	2.6448	2.6448	2.0826	2.0826	1.9969
C4	3.6286	2.3560	1.3441		1.2078	4.4794	3.9155	3.9155	2.6195	2.6195	1.1074
O5	4.1654	2.6848	2.2734	1.2078		4.8025	4.5891	4.5891	2.6366	2.6366	2.0580
H6	1.1004	2.1521	3.3481	4.4794	4.8025		1.7853	1.7853	2.5262	2.5262	5.3363
H7	1.0999	2.1642	2.6448	3.9155	4.5891	1.7853		1.7842	3.0947	2.5315	4.5151
H8	1.0999	2.1642	2.6448	3.9155	4.5891	1.7853	1.7842		2.5315	3.0947	4.5151
H9	2.1828	1.1007	2.0826	2.6195	2.6366	2.5262	3.0947	2.5315		1.7758	3.6255
H10	2.1828	1.1007	2.0826	2.6195	2.6366	2.5262	2.5315	3.0947	1.7758		3.6255
H11	4.3784	3.3048	1.9969	1.1074	2.0580	5.3363	4.5151	4.5151	3.6255	3.6255

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.152	C1	C2	H9	112.250
C1	C2	H10	112.250	C2	C1	H6	109.817
C2	C1	H7	110.805	C2	C1	H8	110.805
C2	O3	C4	114.982	O3	C2	H9	108.775
O3	C2	H10	108.775	O3	C4	O5	125.880
O3	C4	H11	108.706	O5	C4	H11	125.414
H6	C1	H7	108.466	H6	C1	H8	108.466
H7	C1	H8	108.410	H9	C2	H10	107.551

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

using model chemistry: B2PLYP/cc-pVDZ

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	-0.046
2	C	0.098
3	O	-0.277
4	C	0.256
5	O	-0.246
6	H	0.034
7	H	0.041
8	H	0.041
9	H	0.040
10	H	0.040
11	H	0.019

	x	y	z	Total
	-1.841	0.507	0.000	1.910
CHELPG
AIM
ESP

	x	y	z
x	7.157	0.269	0.000
y	0.269	5.805	0.000
z	0.000	0.000	4.371

<r²>	135.836
(<r²>)^1/2	11.655

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

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

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