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	hartrees
Energy at 0K	-268.104487
Energy at 298.15K	-268.111503
HF Energy	-268.104487
Nuclear repulsion energy	175.876420

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3067	3049	16.67
2	A'	2995	2977	12.54
3	A'	2985	2967	14.32
4	A'	2962	2944	60.68
5	A'	1726	1715	305.58
6	A'	1437	1429	7.54
7	A'	1420	1412	1.97
8	A'	1353	1345	13.18
9	A'	1326	1317	1.29
10	A'	1313	1305	1.96
11	A'	1146	1139	334.92
12	A'	1094	1087	7.41
13	A'	1002	996	26.68
14	A'	819	814	10.14
15	A'	757	752	0.79
16	A'	366	363	4.98
17	A'	216	215	6.83
18	A"	3076	3057	27.62
19	A"	3041	3023	5.74
20	A"	1409	1401	6.61
21	A"	1233	1226	1.05
22	A"	1122	1115	3.50
23	A"	977	971	0.32
24	A"	776	771	1.18
25	A"	345	343	18.33
26	A"	221	220	1.58
27	A"	52	52	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	-2.194	-0.271	0.000
C2	-0.707	-0.568	0.000
O3	0.000	0.713	0.000
C4	1.350	0.627	0.000
O5	2.005	-0.400	0.000
H6	-2.757	-1.223	0.000
H7	-2.486	0.303	0.897
H8	-2.486	0.303	-0.897
H9	-0.390	-1.138	-0.894
H10	-0.390	-1.138	0.894
H11	1.775	1.657	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5160	2.4045	3.6563	4.2003	1.1058	1.1050	1.1050	2.1916	2.1916	4.4126
C2	1.5160		1.4637	2.3797	2.7169	2.1516	2.1750	2.1750	1.1061	1.1061	3.3336
O3	2.4045	1.4637		1.3532	2.2929	3.3688	2.6750	2.6750	2.0919	2.0919	2.0105
C4	3.6563	2.3797	1.3532		1.2177	4.5048	3.9537	3.9537	2.6348	2.6348	1.1136
O5	4.2003	2.7169	2.2929	1.2177		4.8319	4.6334	4.6334	2.6601	2.6601	2.0692
H6	1.1058	2.1516	3.3688	4.5048	4.8319		1.7910	1.7910	2.5314	2.5314	5.3696
H7	1.1050	2.1750	2.6750	3.9537	4.6334	1.7910		1.7946	3.1112	2.5440	4.5607
H8	1.1050	2.1750	2.6750	3.9537	4.6334	1.7910	1.7946		2.5440	3.1112	4.5607
H9	2.1916	1.1061	2.0919	2.6348	2.6601	2.5314	3.1112	2.5440		1.7873	3.6461
H10	2.1916	1.1061	2.0919	2.6348	2.6601	2.5314	2.5440	3.1112	1.7873		3.6461
H11	4.4126	3.3336	2.0105	1.1136	2.0692	5.3696	4.5607	4.5607	3.6461	3.6461

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.592	C1	C2	H9	112.466
C1	C2	H10	112.466	C2	C1	H6	109.311
C2	C1	H7	111.201	C2	C1	H8	111.201
C2	O3	C4	115.248	O3	C2	H9	108.182
O3	C2	H10	108.182	O3	C4	O5	126.130
O3	C4	H11	108.792	O5	C4	H11	125.078
H6	C1	H7	108.219	H6	C1	H8	108.219
H7	C1	H8	108.596	H9	C2	H10	107.795

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

using model chemistry: PBEPBE/aug-cc-pVDZ

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	0.539
2	C	1.042
3	O	-0.349
4	C	0.690
5	O	-0.388
6	H	-0.143
7	H	-0.170
8	H	-0.170
9	H	-0.362
10	H	-0.362
11	H	-0.328

	x	y	z	Total
	-2.163	0.506	0.000	2.222
CHELPG
AIM
ESP

	x	y	z
x	9.195	0.266	0.000
y	0.266	7.279	0.000
z	0.000	0.000	5.734

<r²>	138.188
(<r²>)^1/2	11.755

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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