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	hartrees
Energy at 0K	-268.412739
Energy at 298.15K	-268.419835
HF Energy	-268.412739
Nuclear repulsion energy	177.461870

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3123	3014	23.37
2	A'	3056	2949	12.25
3	A'	3047	2940	16.73
4	A'	3031	2925	71.43
5	A'	1803	1740	264.10
6	A'	1526	1473	5.86
7	A'	1508	1455	2.20
8	A'	1424	1374	8.18
9	A'	1402	1353	1.25
10	A'	1387	1339	6.64
11	A'	1204	1161	359.47
12	A'	1130	1090	10.32
13	A'	1029	993	21.09
14	A'	852	822	11.38
15	A'	783	756	1.89
16	A'	369	356	5.85
17	A'	219	211	6.58
18	A"	3133	3023	36.39
19	A"	3098	2989	6.85
20	A"	1498	1446	4.20
21	A"	1287	1242	1.13
22	A"	1181	1140	4.07
23	A"	1036	1000	0.06
24	A"	797	770	0.73
25	A"	352	340	18.06
26	A"	227	219	1.41
27	A"	49	47	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	-2.179	-0.274	0.000
C2	-0.690	-0.566	0.000
O3	0.000	0.711	0.000
C4	1.338	0.624	0.000
O5	1.981	-0.395	0.000
H6	-2.738	-1.215	0.000
H7	-2.463	0.298	0.888
H8	-2.463	0.298	-0.888
H9	-0.376	-1.129	-0.884
H10	-0.376	-1.129	0.884
H11	1.758	1.642	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5167	2.3908	3.6299	4.1610	1.0943	1.0936	1.0936	2.1819	2.1819	4.3784
C2	1.5167		1.4509	2.3519	2.6763	2.1477	2.1627	2.1627	1.0942	1.0942	3.2966
O3	2.3908	1.4509		1.3410	2.2681	3.3468	2.6506	2.6506	2.0754	2.0754	1.9897
C4	3.6299	2.3519	1.3410		1.2048	4.4717	3.9175	3.9175	2.6070	2.6070	1.1004
O5	4.1610	2.6763	2.2681	1.2048		4.7888	4.5843	4.5843	2.6221	2.6221	2.0485
H6	1.0943	2.1477	3.3468	4.4717	4.7888		1.7753	1.7753	2.5226	2.5226	5.3266
H7	1.0936	2.1627	2.6506	3.9175	4.5843	1.7753		1.7750	3.0870	2.5283	4.5184
H8	1.0936	2.1627	2.6506	3.9175	4.5843	1.7753	1.7750		2.5283	3.0870	4.5184
H9	2.1819	1.0942	2.0754	2.6070	2.6221	2.5226	3.0870	2.5283		1.7675	3.6077
H10	2.1819	1.0942	2.0754	2.6070	2.6221	2.5226	2.5283	3.0870	1.7675		3.6077
H11	4.3784	3.2966	1.9897	1.1004	2.0485	5.3266	4.5184	4.5184	3.6077	3.6077

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.328	C1	C2	H9	112.369
C1	C2	H10	112.369	C2	C1	H6	109.629
C2	C1	H7	110.854	C2	C1	H8	110.854
C2	O3	C4	114.734	O3	C2	H9	108.455
O3	C2	H10	108.455	O3	C4	O5	125.892
O3	C4	H11	108.765	O5	C4	H11	125.343
H6	C1	H7	108.469	H6	C1	H8	108.469
H7	C1	H8	108.498	H9	C2	H10	107.742

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

using model chemistry: TPSSh/6-31G(2df,p)

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	-0.448
2	C	-0.078
3	O	-0.237
4	C	0.211
5	O	-0.330
6	H	0.146
7	H	0.153
8	H	0.153
9	H	0.151
10	H	0.151
11	H	0.130

	x	y	z	Total
	-1.968	0.524	0.000	2.037
CHELPG
AIM
ESP

	x	y	z
x	7.427	0.351	0.000
y	0.351	5.879	0.000
z	0.000	0.000	4.571

<r²>	135.217
(<r²>)^1/2	11.628

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

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