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	hartrees
Energy at 0K	-268.403330
Energy at 298.15K	-268.410477
HF Energy	-268.403330
Nuclear repulsion energy	176.774022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3123	3006	22.82
2	A'	3069	2955	2.89
3	A'	3066	2952	66.04
4	A'	3050	2936	17.28
5	A'	1794	1727	359.29
6	A'	1520	1463	7.81
7	A'	1503	1447	3.14
8	A'	1432	1378	15.68
9	A'	1400	1348	0.85
10	A'	1394	1342	3.65
11	A'	1218	1172	413.52
12	A'	1132	1090	10.05
13	A'	1027	989	22.64
14	A'	853	821	15.31
15	A'	782	753	1.08
16	A'	379	365	5.28
17	A'	222	214	8.04
18	A"	3135	3018	37.20
19	A"	3109	2993	2.06
20	A"	1492	1436	7.73
21	A"	1297	1249	1.23
22	A"	1178	1134	4.59
23	A"	1033	995	0.01
24	A"	812	781	0.56
25	A"	347	334	23.44
26	A"	237	228	2.55
27	A"	62	59	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	-2.190	-0.281	0.000
C2	-0.704	-0.579	0.000
O3	0.000	0.694	0.000
C4	1.340	0.638	0.000
O5	2.009	-0.370	0.000
H6	-2.752	-1.221	0.000
H7	-2.477	0.291	0.888
H8	-2.477	0.291	-0.888
H9	-0.395	-1.143	-0.885
H10	-0.395	-1.143	0.885
H11	1.747	1.660	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5162	2.3976	3.6482	4.2001	1.0950	1.0941	1.0941	2.1796	2.1796	4.3898
C2	1.5162		1.4545	2.3787	2.7205	2.1467	2.1651	2.1651	1.0941	1.0941	3.3193
O3	2.3976	1.4545		1.3414	2.2733	3.3529	2.6617	2.6617	2.0774	2.0774	1.9962
C4	3.6482	2.3787	1.3414		1.2097	4.4948	3.9341	3.9341	2.6395	2.6395	1.0998
O5	4.2001	2.7205	2.2733	1.2097		4.8363	4.6200	4.6200	2.6755	2.6755	2.0467
H6	1.0950	2.1467	3.3529	4.4948	4.8363		1.7746	1.7746	2.5191	2.5191	5.3424
H7	1.0941	2.1651	2.6617	3.9341	4.6200	1.7746		1.7754	3.0875	2.5280	4.5279
H8	1.0941	2.1651	2.6617	3.9341	4.6200	1.7746	1.7754		2.5280	3.0875	4.5279
H9	2.1796	1.0941	2.0774	2.6395	2.6755	2.5191	3.0875	2.5280		1.7697	3.6371
H10	2.1796	1.0941	2.0774	2.6395	2.6755	2.5191	2.5280	3.0875	1.7697		3.6371
H11	4.3898	3.3193	1.9962	1.0998	2.0467	5.3424	4.5279	4.5279	3.6371	3.6371

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.609	C1	C2	H9	112.217
C1	C2	H10	112.217	C2	C1	H6	109.542
C2	C1	H7	111.052	C2	C1	H8	111.052
C2	O3	C4	116.534	O3	C2	H9	108.365
O3	C2	H10	108.365	O3	C4	O5	125.951
O3	C4	H11	109.316	O5	C4	H11	124.733
H6	C1	H7	108.325	H6	C1	H8	108.325
H7	C1	H8	108.462	H9	C2	H10	107.941

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

using model chemistry: B3LYPultrafine/6-31+G**

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	-0.538
2	C	-0.024
3	O	-0.290
4	C	0.376
5	O	-0.449
6	H	0.153
7	H	0.164
8	H	0.164
9	H	0.161
10	H	0.161
11	H	0.122

	x	y	z	Total
	-2.224	0.528	0.000	2.286
CHELPG
AIM
ESP

	x	y	z
x	7.957	0.073	0.000
y	0.073	6.423	0.000
z	0.000	0.000	4.957

<r²>	137.543
(<r²>)^1/2	11.728

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

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