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	hartrees
Energy at 0K	-268.339331
Energy at 298.15K	-268.346462
HF Energy	-268.339331
Nuclear repulsion energy	178.641140

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3026	21.56
2	A'	3081	2958	12.28
3	A'	3071	2948	14.23
4	A'	3060	2938	71.86
5	A'	1848	1774	317.15
6	A'	1522	1461	8.27
7	A'	1499	1439	2.89
8	A'	1425	1368	14.44
9	A'	1404	1348	1.27
10	A'	1379	1324	0.57
11	A'	1243	1193	414.64
12	A'	1141	1095	12.60
13	A'	1052	1010	22.16
14	A'	874	839	11.17
15	A'	803	771	2.82
16	A'	381	366	6.69
17	A'	221	213	6.96
18	A"	3158	3032	34.07
19	A"	3121	2997	7.98
20	A"	1485	1426	7.52
21	A"	1287	1236	1.67
22	A"	1181	1133	4.78
23	A"	1051	1009	0.10
24	A"	800	768	1.05
25	A"	355	341	22.05
26	A"	232	223	2.01
27	A"	35	33	0.66

Atom	x (Å)	y (Å)	z (Å)
C1	-2.164	-0.278	0.000
C2	-0.687	-0.564	0.000
O3	0.000	0.700	0.000
C4	1.328	0.626	0.000
O5	1.970	-0.382	0.000
H6	-2.723	-1.214	0.000
H7	-2.448	0.292	0.884
H8	-2.448	0.292	-0.884
H9	-0.375	-1.129	-0.879
H10	-0.375	-1.129	0.879
H11	1.746	1.641	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5045	2.3749	3.6075	4.1354	1.0900	1.0894	1.0894	2.1673	2.1673	4.3558
C2	1.5045		1.4387	2.3405	2.6632	2.1373	2.1486	2.1486	1.0906	1.0906	3.2835
O3	2.3749	1.4387		1.3304	2.2478	3.3284	2.6349	2.6349	2.0637	2.0637	1.9835
C4	3.6075	2.3405	1.3304		1.1953	4.4496	3.8932	3.8932	2.5990	2.5990	1.0973
O5	4.1354	2.6632	2.2478	1.1953		4.7661	4.5561	4.5561	2.6134	2.6134	2.0353
H6	1.0900	2.1373	3.3284	4.4496	4.7661		1.7675	1.7675	2.5085	2.5085	5.3032
H7	1.0894	2.1486	2.6349	3.8932	4.5561	1.7675		1.7673	3.0700	2.5134	4.4940
H8	1.0894	2.1486	2.6349	3.8932	4.5561	1.7675	1.7673		2.5134	3.0700	4.4940
H9	2.1673	1.0906	2.0637	2.5990	2.6134	2.5085	3.0700	2.5134		1.7585	3.5978
H10	2.1673	1.0906	2.0637	2.5990	2.6134	2.5085	2.5134	3.0700	1.7585		3.5978
H11	4.3558	3.2835	1.9835	1.0973	2.0353	5.3032	4.4940	4.4940	3.5978	3.5978

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.566	C1	C2	H9	112.279
C1	C2	H10	112.279	C2	C1	H6	109.892
C2	C1	H7	110.840	C2	C1	H8	110.840
C2	O3	C4	115.335	O3	C2	H9	108.575
O3	C2	H10	108.575	O3	C4	O5	125.655
O3	C4	H11	109.206	O5	C4	H11	125.139
H6	C1	H7	108.384	H6	C1	H8	108.384
H7	C1	H8	108.424	H9	C2	H10	107.462

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

using model chemistry: B1B95/6-311G**

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	-0.353
2	C	-0.083
3	O	-0.297
4	C	0.276
5	O	-0.337
6	H	0.128
7	H	0.134
8	H	0.134
9	H	0.145
10	H	0.145
11	H	0.107

	x	y	z	Total
	-1.929	0.542	0.000	2.004
CHELPG
AIM
ESP

	x	y	z
x	7.223	0.221	0.000
y	0.221	5.878	0.000
z	0.000	0.000	4.523

<r²>	134.066
(<r²>)^1/2	11.579

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

using model chemistry: B1B95/6-311G**

States and conformations

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