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	hartrees
Energy at 0K	-266.942861
Energy at 298.15K	-266.950282
HF Energy	-266.942861
Nuclear repulsion energy	179.663143

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3237	2934	42.90	58.54	0.60	0.75
2	A'	3224	2922	61.95	122.18	0.21	0.34
3	A'	3210	2909	13.72	109.40	0.15	0.26
4	A'	3172	2875	20.90	139.10	0.01	0.01
5	A'	1967	1783	432.36	6.70	0.24	0.39
6	A'	1647	1493	7.72	2.07	0.70	0.82
7	A'	1616	1465	2.73	8.05	0.74	0.85
8	A'	1562	1415	15.20	1.91	0.44	0.61
9	A'	1538	1394	4.76	3.34	0.34	0.50
10	A'	1521	1379	0.20	0.16	0.50	0.66
11	A'	1362	1234	558.59	2.01	0.14	0.24
12	A'	1228	1113	16.39	5.73	0.14	0.25
13	A'	1107	1004	20.33	4.15	0.69	0.82
14	A'	938	851	19.74	6.94	0.25	0.40
15	A'	856	776	2.51	3.83	0.37	0.54
16	A'	409	371	6.06	1.63	0.29	0.46
17	A'	243	220	9.44	0.39	0.33	0.49
18	A"	3262	2957	56.29	4.29	0.75	0.86
19	A"	3232	2929	3.80	96.61	0.75	0.86
20	A"	1602	1452	5.32	7.15	0.75	0.86
21	A"	1415	1283	2.16	4.89	0.75	0.86
22	A"	1288	1167	4.60	0.19	0.75	0.86
23	A"	1190	1078	1.89	1.31	0.75	0.86
24	A"	874	792	0.12	0.07	0.75	0.86
25	A"	349	317	26.13	1.05	0.75	0.86
26	A"	255	231	4.59	0.58	0.75	0.86
27	A"	75	68	1.02	0.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.166	-0.304	0.000
C2	-0.682	-0.586	0.000
O3	0.000	0.666	0.000
C4	1.310	0.647	0.000
O5	1.989	-0.316	0.000
H6	-2.714	-1.238	0.000
H7	-2.451	0.261	0.878
H8	-2.451	0.261	-0.878
H9	-0.383	-1.146	-0.874
H10	-0.383	-1.146	0.874
H11	1.700	1.661	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5101	2.3728	3.6040	4.1544	1.0834	1.0824	1.0824	2.1571	2.1571	4.3360
C2	1.5101		1.4252	2.3434	2.6845	2.1338	2.1487	2.1487	1.0806	1.0806	3.2743
O3	2.3728	1.4252		1.3105	2.2176	3.3151	2.6350	2.6350	2.0474	2.0474	1.9696
C4	3.6040	2.3434	1.3105		1.1779	4.4441	3.8820	3.8820	2.6164	2.6164	1.0859
O5	4.1544	2.6845	2.2176	1.1779		4.7921	4.5623	4.5623	2.6600	2.6600	1.9979
H6	1.0834	2.1338	3.3151	4.4441	4.7921		1.7572	1.7572	2.4915	2.4915	5.2806
H7	1.0824	2.1487	2.6350	3.8820	4.5623	1.7572		1.7568	3.0543	2.5016	4.4676
H8	1.0824	2.1487	2.6350	3.8820	4.5623	1.7572	1.7568		2.5016	3.0543	4.4676
H9	2.1571	1.0806	2.0474	2.6164	2.6600	2.4915	3.0543	2.5016		1.7481	3.6025
H10	2.1571	1.0806	2.0474	2.6164	2.6600	2.4915	2.5016	3.0543	1.7481		3.6025
H11	4.3360	3.2743	1.9696	1.0859	1.9979	5.2806	4.4676	4.4676	3.6025	3.6025

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.841	C1	C2	H9	111.675
C1	C2	H10	111.675	C2	C1	H6	109.628
C2	C1	H7	110.874	C2	C1	H8	110.874
C2	O3	C4	117.806	O3	C2	H9	108.804
O3	C2	H10	108.804	O3	C4	O5	125.950
O3	C4	H11	110.200	O5	C4	H11	123.850
H6	C1	H7	108.455	H6	C1	H8	108.455
H7	C1	H8	108.484	H9	C2	H10	107.974

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

using model chemistry: HF/Def2TZVPP

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	-0.150
2	C	0.144
3	O	-0.365
4	C	0.448
5	O	-0.438
6	H	0.052
7	H	0.060
8	H	0.060
9	H	0.060
10	H	0.060
11	H	0.068

	x	y	z	Total
	-2.177	0.733	0.000	2.297
CHELPG
AIM
ESP

	x	y	z
x	7.062	0.132	0.000
y	0.132	5.940	0.000
z	0.000	0.000	4.828

<r²>	134.241
(<r²>)^1/2	11.586

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

using model chemistry: HF/Def2TZVPP

States and conformations

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