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	hartrees
Energy at 0K	-267.984360
Energy at 298.15K	-267.991460
HF Energy	-267.984360
Nuclear repulsion energy	175.608443

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3034	17.58
2	A'	3158	3019	45.60
3	A'	3101	2964	10.29
4	A'	3084	2948	13.66
5	A'	1742	1665	255.57
6	A'	1556	1488	12.23
7	A'	1544	1476	4.81
8	A'	1467	1402	16.47
9	A'	1423	1360	4.28
10	A'	1405	1343	9.33
11	A'	1210	1157	377.41
12	A'	1164	1113	7.64
13	A'	1063	1016	19.12
14	A'	842	805	11.02
15	A'	784	749	2.56
16	A'	376	360	7.78
17	A'	214	205	8.17
18	A"	3188	3047	28.85
19	A"	3153	3014	6.32
20	A"	1530	1463	9.53
21	A"	1314	1256	0.21
22	A"	1199	1146	8.03
23	A"	1034	988	0.04
24	A"	839	802	2.01
25	A"	347	331	31.73
26	A"	224	214	2.37
27	A"	45	43	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	-2.196	-0.258	0.000
C2	-0.724	-0.589	0.000
O3	0.000	0.695	0.000
C4	1.355	0.639	0.000
O5	2.022	-0.391	0.000
H6	-2.786	-1.180	0.000
H7	-2.464	0.324	0.887
H8	-2.464	0.324	-0.887
H9	-0.418	-1.155	-0.885
H10	-0.418	-1.155	0.885
H11	1.763	1.653	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5089	2.3939	3.6633	4.2202	1.0948	1.0935	1.0935	2.1796	2.1796	4.3963
C2	1.5089		1.4737	2.4151	2.7531	2.1453	2.1554	2.1554	1.0943	1.0943	3.3483
O3	2.3939	1.4737		1.3566	2.2948	3.3583	2.6448	2.6448	2.0923	2.0923	2.0067
C4	3.6633	2.4151	1.3566		1.2268	4.5238	3.9337	3.9337	2.6732	2.6732	1.0924
O5	4.2202	2.7531	2.2948	1.2268		4.8725	4.6281	4.6281	2.7054	2.7054	2.0598
H6	1.0948	2.1453	3.3583	4.5238	4.8725		1.7750	1.7750	2.5287	2.5287	5.3594
H7	1.0935	2.1554	2.6448	3.9337	4.6281	1.7750		1.7731	3.0840	2.5242	4.5190
H8	1.0935	2.1554	2.6448	3.9337	4.6281	1.7750	1.7731		2.5242	3.0840	4.5190
H9	2.1796	1.0943	2.0923	2.6732	2.7054	2.5287	3.0840	2.5242		1.7705	3.6635
H10	2.1796	1.0943	2.0923	2.6732	2.7054	2.5287	2.5242	3.0840	1.7705		3.6635
H11	4.3963	3.3483	2.0067	1.0924	2.0598	5.3594	4.5190	4.5190	3.6635	3.6635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	106.758	C1	C2	H9	112.735
C1	C2	H10	112.735	C2	C1	H6	109.943
C2	C1	H7	110.826	C2	C1	H8	110.826
C2	O3	C4	117.089	O3	C2	H9	108.224
O3	C2	H10	108.224	O3	C4	O5	125.241
O3	C4	H11	109.574	O5	C4	H11	125.185
H6	C1	H7	108.417	H6	C1	H8	108.417
H7	C1	H8	108.337	H9	C2	H10	107.988

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

using model chemistry: PBE1PBE/6-31G

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	-0.504
2	C	-0.097
3	O	-0.493
4	C	0.371
5	O	-0.421
6	H	0.176
7	H	0.190
8	H	0.190
9	H	0.200
10	H	0.200
11	H	0.189

	x	y	z	Total
	-2.151	0.408	0.000	2.189
CHELPG
AIM
ESP

	x	y	z
x	6.902	0.172	0.000
y	0.172	5.509	0.000
z	0.000	0.000	3.990

<r²>	138.415
(<r²>)^1/2	11.765

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

using model chemistry: PBE1PBE/6-31G

States and conformations

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