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	hartrees
Energy at 0K	-268.165445
Energy at 298.15K	-268.172509
HF Energy	-268.165445
Nuclear repulsion energy	176.290075

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3057	3022	17.30
2	A'	2986	2952	14.08
3	A'	2983	2949	11.63
4	A'	2951	2917	64.58
5	A'	1741	1721	297.64
6	A'	1466	1449	8.48
7	A'	1449	1432	3.06
8	A'	1378	1362	14.96
9	A'	1353	1338	1.27
10	A'	1343	1327	3.24
11	A'	1147	1134	349.22
12	A'	1101	1089	9.79
13	A'	1001	990	26.12
14	A'	824	814	12.13
15	A'	765	756	0.59
16	A'	369	365	5.29
17	A'	218	215	6.59
18	A"	3066	3031	26.89
19	A"	3026	2991	7.37
20	A"	1438	1422	7.67
21	A"	1254	1240	0.88
22	A"	1136	1123	4.43
23	A"	985	974	0.17
24	A"	788	779	1.14
25	A"	349	345	19.79
26	A"	234	231	1.95
27	A"	55	54	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	-2.191	-0.275	0.000
C2	-0.708	-0.572	0.000
O3	0.000	0.707	0.000
C4	1.348	0.629	0.000
O5	2.008	-0.387	0.000
H6	-2.756	-1.218	0.000
H7	-2.481	0.298	0.892
H8	-2.481	0.298	-0.892
H9	-0.397	-1.142	-0.888
H10	-0.397	-1.142	0.888
H11	1.761	1.657	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5130	2.4009	3.6526	4.2004	1.0998	1.0988	1.0988	2.1821	2.1821	4.3988
C2	1.5130		1.4613	2.3806	2.7217	2.1478	2.1674	2.1674	1.1004	1.1004	3.3259
O3	2.4009	1.4613		1.3501	2.2861	3.3616	2.6681	2.6681	2.0892	2.0892	2.0009
C4	3.6526	2.3806	1.3501		1.2111	4.5003	3.9454	3.9454	2.6400	2.6400	1.1082
O5	4.2004	2.7217	2.2861	1.2111		4.8356	4.6276	4.6276	2.6723	2.6723	2.0589
H6	1.0998	2.1478	3.3616	4.5003	4.8356		1.7806	1.7806	2.5219	2.5219	5.3543
H7	1.0988	2.1674	2.6681	3.9454	4.6276	1.7806		1.7833	3.0964	2.5338	4.5426
H8	1.0988	2.1674	2.6681	3.9454	4.6276	1.7806	1.7833		2.5338	3.0964	4.5426
H9	2.1821	1.1004	2.0892	2.6400	2.6723	2.5219	3.0964	2.5338		1.7763	3.6443
H10	2.1821	1.1004	2.0892	2.6400	2.6723	2.5219	2.5338	3.0964	1.7763		3.6443
H11	4.3988	3.3259	2.0009	1.1082	2.0589	5.3543	4.5426	4.5426	3.6443	3.6443

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.636	C1	C2	H9	112.263
C1	C2	H10	112.263	C2	C1	H6	109.561
C2	C1	H7	111.177	C2	C1	H8	111.177
C2	O3	C4	115.667	O3	C2	H9	108.463
O3	C2	H10	108.463	O3	C4	O5	126.311
O3	C4	H11	108.567	O5	C4	H11	125.122
H6	C1	H7	108.173	H6	C1	H8	108.173
H7	C1	H8	108.483	H9	C2	H10	107.634

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

using model chemistry: PBEPBEultrafine/TZVP

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	-0.329
2	C	-0.147
3	O	-0.147
4	C	0.146
5	O	-0.278
6	H	0.124
7	H	0.130
8	H	0.130
9	H	0.140
10	H	0.140
11	H	0.089

	x	y	z	Total
	-2.126	0.444	0.000	2.172
CHELPG
AIM
ESP

	x	y	z
x	8.261	0.236	0.000
y	0.236	6.618	0.000
z	0.000	0.000	5.126

<r²>	137.845
(<r²>)^1/2	11.741

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

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

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