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	hartrees
Energy at 0K	-268.384781
Energy at 298.15K	-268.391941
HF Energy	-268.384781
Nuclear repulsion energy	177.953529

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3122	3013	17.41
2	A'	3059	2952	11.24
3	A'	3048	2941	13.10
4	A'	3034	2928	58.11
5	A'	1804	1741	340.12
6	A'	1509	1456	8.95
7	A'	1490	1438	2.41
8	A'	1418	1369	12.56
9	A'	1394	1345	1.31
10	A'	1386	1338	1.04
11	A'	1222	1179	397.97
12	A'	1133	1094	8.97
13	A'	1038	1002	23.00
14	A'	860	830	11.02
15	A'	791	764	1.70
16	A'	379	366	5.42
17	A'	223	215	7.37
18	A"	3130	3021	28.35
19	A"	3097	2989	4.02
20	A"	1479	1427	6.87
21	A"	1294	1249	1.32
22	A"	1173	1133	3.97
23	A"	1042	1005	0.00
24	A"	806	778	1.07
25	A"	349	337	20.39
26	A"	229	221	1.96
27	A"	58	56	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	-2.175	-0.285	0.000
C2	-0.695	-0.569	0.000
O3	0.000	0.696	0.000
C4	1.331	0.632	0.000
O5	1.990	-0.370	0.000
H6	-2.728	-1.226	0.000
H7	-2.466	0.282	0.885
H8	-2.466	0.282	-0.885
H9	-0.385	-1.134	-0.881
H10	-0.385	-1.134	0.881
H11	1.742	1.651	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5070	2.3862	3.6242	4.1660	1.0911	1.0905	1.0905	2.1680	2.1680	4.3697
C2	1.5070		1.4436	2.3554	2.6924	2.1361	2.1549	2.1549	1.0913	1.0913	3.2968
O3	2.3862	1.4436		1.3329	2.2579	3.3369	2.6525	2.6525	2.0672	2.0672	1.9867
C4	3.6242	2.3554	1.3329		1.1993	4.4638	3.9147	3.9147	2.6152	2.6152	1.0989
O5	4.1660	2.6924	2.2579	1.1993		4.7946	4.5897	4.5897	2.6458	2.6458	2.0364
H6	1.0911	2.1361	3.3369	4.4638	4.7946		1.7678	1.7678	2.5043	2.5043	5.3157
H7	1.0905	2.1549	2.6525	3.9147	4.5897	1.7678		1.7696	3.0745	2.5169	4.5130
H8	1.0905	2.1549	2.6525	3.9147	4.5897	1.7678	1.7696		2.5169	3.0745	4.5130
H9	2.1680	1.0913	2.0672	2.6152	2.6458	2.5043	3.0745	2.5169		1.7618	3.6134
H10	2.1680	1.0913	2.0672	2.6152	2.6458	2.5043	2.5169	3.0745	1.7618		3.6134
H11	4.3697	3.2968	1.9867	1.0989	2.0364	5.3157	4.5130	4.5130	3.6134	3.6134

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.918	C1	C2	H9	112.111
C1	C2	H10	112.111	C2	C1	H6	109.563
C2	C1	H7	111.106	C2	C1	H8	111.106
C2	O3	C4	116.005	O3	C2	H9	108.474
O3	C2	H10	108.474	O3	C4	O5	126.093
O3	C4	H11	109.188	O5	C4	H11	124.719
H6	C1	H7	108.259	H6	C1	H8	108.259
H7	C1	H8	108.459	H9	C2	H10	107.643

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

using model chemistry: B3PW91/aug-cc-pVTZ

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	-0.695
2	C	0.030
3	O	-0.272
4	C	-0.024
5	O	-0.567
6	H	0.217
7	H	0.212
8	H	0.212
9	H	0.220
10	H	0.220
11	H	0.449

	x	y	z	Total
	-2.159	0.556	0.000	2.229
CHELPG
AIM
ESP

	x	y	z
x	8.490	0.229	0.000
y	0.229	6.805	0.000
z	0.000	0.000	5.455

<r²>	135.578
(<r²>)^1/2	11.644

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

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

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