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	hartrees
Energy at 0K	-52.540531
Energy at 298.15K	-52.547676
HF Energy	-52.540531
Nuclear repulsion energy	99.243868

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	3136	39.76
2	A'	3081	3081	12.90
3	A'	3072	3072	81.16
4	A'	3061	3061	23.91
5	A'	1801	1801	352.67
6	A'	1530	1530	9.18
7	A'	1513	1513	2.76
8	A'	1452	1452	22.38
9	A'	1415	1415	1.52
10	A'	1403	1403	1.61
11	A'	1239	1239	458.91
12	A'	1140	1140	10.32
13	A'	1044	1044	24.75
14	A'	869	869	15.76
15	A'	787	787	2.10
16	A'	380	380	6.09
17	A'	229	229	7.44
18	A"	3150	3150	64.01
19	A"	3124	3124	3.01
20	A"	1505	1505	7.00
21	A"	1313	1313	1.34
22	A"	1184	1184	4.09
23	A"	1030	1030	0.05
24	A"	810	810	0.40
25	A"	331	331	23.37
26	A"	223	223	3.18
27	A"	69	69	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.190	-0.279	0.000
C2	-0.696	-0.574	0.000
O3	0.000	0.703	0.000
C4	1.341	0.634	0.000
O5	1.997	-0.382	0.000
H6	-2.749	-1.221	0.000
H7	-2.474	0.294	0.889
H8	-2.474	0.294	-0.889
H9	-0.389	-1.139	-0.886
H10	-0.389	-1.139	0.886
H11	1.761	1.652	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5229	2.3997	3.6466	4.1883	1.0959	1.0950	1.0950	2.1836	2.1836	4.3972
C2	1.5229		1.4541	2.3677	2.6999	2.1527	2.1696	2.1696	1.0947	1.0947	3.3151
O3	2.3997	1.4541		1.3427	2.2730	3.3553	2.6610	2.6610	2.0807	2.0807	2.0005
C4	3.6466	2.3677	1.3427		1.2095	4.4907	3.9322	3.9322	2.6306	2.6306	1.1014
O5	4.1883	2.6999	2.2730	1.2095		4.8197	4.6091	4.6091	2.6555	2.6555	2.0476
H6	1.0959	2.1527	3.3553	4.4907	4.8197		1.7777	1.7777	2.5220	2.5220	5.3473
H7	1.0950	2.1696	2.6610	3.9322	4.6091	1.7777		1.7781	3.0907	2.5304	4.5359
H8	1.0950	2.1696	2.6610	3.9322	4.6091	1.7777	1.7781		2.5304	3.0907	4.5359
H9	2.1836	1.0947	2.0807	2.6306	2.6555	2.5220	3.0907	2.5304		1.7716	3.6328
H10	2.1836	1.0947	2.0807	2.6306	2.6555	2.5220	2.5304	3.0907	1.7716		3.6328
H11	4.3972	3.3151	2.0005	1.1014	2.0476	5.3473	4.5359	4.5359	3.6328	3.6328

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.402	C1	C2	H9	112.030
C1	C2	H10	112.030	C2	C1	H6	109.496
C2	C1	H7	110.882	C2	C1	H8	110.882
C2	O3	C4	115.628	O3	C2	H9	108.625
O3	C2	H10	108.625	O3	C4	O5	125.828
O3	C4	H11	109.473	O5	C4	H11	124.700
H6	C1	H7	108.472	H6	C1	H8	108.472
H7	C1	H8	108.569	H9	C2	H10	108.032

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

using model chemistry: wB97X-D/CEP-121G*

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	-0.543
2	C	-0.171
3	O	-0.196
4	C	0.152
5	O	-0.321
6	H	0.183
7	H	0.186
8	H	0.186
9	H	0.187
10	H	0.187
11	H	0.149

	x	y	z	Total
	-2.102	0.565	0.000	2.177
CHELPG
AIM
ESP

	x	y	z
x	7.379	0.208	0.000
y	0.208	6.146	0.000
z	0.000	0.000	4.795

<r²>	111.636
(<r²>)^1/2	10.566

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

using model chemistry: wB97X-D/CEP-121G*

States and conformations

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