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	hartrees
Energy at 0K	-268.132371
Energy at 298.15K	-268.139416
HF Energy	-268.132371
Nuclear repulsion energy	176.469525

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3057	3025	24.81
2	A'	2990	2958	16.18
3	A'	2983	2952	17.00
4	A'	2946	2916	85.86
5	A'	1760	1742	275.60
6	A'	1483	1468	8.65
7	A'	1465	1450	3.01
8	A'	1385	1371	18.14
9	A'	1355	1341	0.40
10	A'	1349	1335	3.06
11	A'	1154	1142	342.01
12	A'	1106	1095	14.81
13	A'	1009	998	24.33
14	A'	831	822	11.09
15	A'	770	762	1.06
16	A'	370	366	5.85
17	A'	219	217	6.14
18	A"	3064	3032	39.28
19	A"	3027	2995	8.96
20	A"	1455	1440	8.87
21	A"	1265	1252	0.90
22	A"	1145	1134	4.35
23	A"	979	969	0.05
24	A"	788	779	1.24
25	A"	351	348	18.69
26	A"	229	226	1.57
27	A"	50	50	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	-2.189	-0.268	0.000
C2	-0.704	-0.568	0.000
O3	0.000	0.709	0.000
C4	1.348	0.622	0.000
O5	2.000	-0.396	0.000
H6	-2.761	-1.209	0.000
H7	-2.476	0.308	0.891
H8	-2.476	0.308	-0.891
H9	-0.391	-1.139	-0.888
H10	-0.391	-1.139	0.888
H11	1.764	1.651	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5144	2.3970	3.6465	4.1908	1.1008	1.0999	1.0999	2.1859	2.1859	4.3938
C2	1.5144		1.4580	2.3716	2.7097	2.1548	2.1685	2.1685	1.1014	1.1014	3.3186
O3	2.3970	1.4580		1.3503	2.2854	3.3618	2.6621	2.6621	2.0876	2.0876	1.9996
C4	3.6465	2.3716	1.3503		1.2098	4.4982	3.9388	3.9388	2.6294	2.6294	1.1099
O5	4.1908	2.7097	2.2854	1.2098		4.8303	4.6185	4.6185	2.6566	2.6566	2.0611
H6	1.1008	2.1548	3.3618	4.4982	4.8303		1.7823	1.7823	2.5321	2.5321	5.3529
H7	1.0999	2.1685	2.6621	3.9388	4.6185	1.7823		1.7826	3.0999	2.5386	4.5360
H8	1.0999	2.1685	2.6621	3.9388	4.6185	1.7823	1.7826		2.5386	3.0999	4.5360
H9	2.1859	1.1014	2.0876	2.6294	2.6566	2.5321	3.0999	2.5386		1.7754	3.6356
H10	2.1859	1.1014	2.0876	2.6294	2.6566	2.5321	2.5386	3.0999	1.7754		3.6356
H11	4.3938	3.3186	1.9996	1.1099	2.0611	5.3529	4.5360	4.5360	3.6356	3.6356

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.479	C1	C2	H9	112.412
C1	C2	H10	112.412	C2	C1	H6	109.956
C2	C1	H7	111.100	C2	C1	H8	111.100
C2	O3	C4	115.184	O3	C2	H9	108.505
O3	C2	H10	108.505	O3	C4	O5	126.340
O3	C4	H11	108.337	O5	C4	H11	125.322
H6	C1	H7	108.163	H6	C1	H8	108.163
H7	C1	H8	108.256	H9	C2	H10	107.410

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

using model chemistry: PBEPBE/6-311G*

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	-0.657
2	C	-0.268
3	O	-0.238
4	C	0.140
5	O	-0.296
6	H	0.223
7	H	0.228
8	H	0.228
9	H	0.228
10	H	0.228
11	H	0.184

	x	y	z	Total
	-1.959	0.447	0.000	2.009
CHELPG
AIM
ESP

	x	y	z
x	7.683	0.294	0.000
y	0.294	6.137	0.000
z	0.000	0.000	4.631

<r²>	137.214
(<r²>)^1/2	11.714

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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