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	hartrees
Energy at 0K	-268.311600
Energy at 298.15K	-268.318780
HF Energy	-268.311600
Nuclear repulsion energy	177.819679

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3011	17.07
2	A'	3072	2927	9.80
3	A'	3066	2920	17.70
4	A'	3055	2910	69.91
5	A'	1860	1772	312.72
6	A'	1499	1428	7.68
7	A'	1479	1409	2.14
8	A'	1426	1359	15.82
9	A'	1397	1331	1.93
10	A'	1378	1313	0.49
11	A'	1260	1200	418.72
12	A'	1142	1088	11.54
13	A'	1060	1010	20.81
14	A'	881	839	10.74
15	A'	802	764	3.78
16	A'	387	369	6.59
17	A'	231	220	6.84
18	A"	3162	3012	26.57
19	A"	3123	2975	11.67
20	A"	1467	1397	6.85
21	A"	1292	1231	1.35
22	A"	1174	1119	5.14
23	A"	1040	991	0.29
24	A"	810	772	1.08
25	A"	345	329	19.49
26	A"	239	228	2.74
27	A"	49	47	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	-2.173	-0.276	0.000
C2	-0.690	-0.565	0.000
O3	0.000	0.699	0.000
C4	1.333	0.628	0.000
O5	1.981	-0.383	0.000
H6	-2.736	-1.221	0.000
H7	-2.461	0.299	0.892
H8	-2.461	0.299	-0.892
H9	-0.381	-1.138	-0.888
H10	-0.381	-1.138	0.888
H11	1.750	1.654	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5114	2.3817	3.6208	4.1559	1.0997	1.0997	1.0997	2.1781	2.1781	4.3719
C2	1.5114		1.4394	2.3481	2.6771	2.1487	2.1630	2.1630	1.1010	1.1010	3.2975
O3	2.3817	1.4394		1.3349	2.2574	3.3420	2.6476	2.6476	2.0754	2.0754	1.9935
C4	3.6208	2.3481	1.3349		1.2010	4.4690	3.9109	3.9109	2.6161	2.6161	1.1077
O5	4.1559	2.6771	2.2574	1.2010		4.7908	4.5817	4.5817	2.6339	2.6339	2.0506
H6	1.0997	2.1487	3.3420	4.4690	4.7908		1.7839	1.7839	2.5180	2.5180	5.3276
H7	1.0997	2.1630	2.6476	3.9109	4.5817	1.7839		1.7843	3.0918	2.5283	4.5119
H8	1.0997	2.1630	2.6476	3.9109	4.5817	1.7839	1.7843		2.5283	3.0918	4.5119
H9	2.1781	1.1010	2.0754	2.6161	2.6339	2.5180	3.0918	2.5283		1.7750	3.6228
H10	2.1781	1.1010	2.0754	2.6161	2.6339	2.5180	2.5283	3.0918	1.7750		3.6228
H11	4.3719	3.2975	1.9935	1.1077	2.0506	5.3276	4.5119	4.5119	3.6228	3.6228

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.615	C1	C2	H9	112.022
C1	C2	H10	112.022	C2	C1	H6	109.747
C2	C1	H7	110.882	C2	C1	H8	110.882
C2	O3	C4	115.590	O3	C2	H9	108.837
O3	C2	H10	108.837	O3	C4	O5	125.709
O3	C4	H11	109.043	O5	C4	H11	125.247
H6	C1	H7	108.406	H6	C1	H8	108.406
H7	C1	H8	108.443	H9	C2	H10	107.436

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

using model chemistry: wB97X-D/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	-0.086
2	C	0.062
3	O	-0.271
4	C	0.250
5	O	-0.260
6	H	0.049
7	H	0.055
8	H	0.055
9	H	0.055
10	H	0.055
11	H	0.036

	x	y	z	Total
	-1.924	0.564	0.000	2.004
CHELPG
AIM
ESP

	x	y	z
x	7.026	0.254	0.000
y	0.254	5.738	0.000
z	0.000	0.000	4.383

<r²>	134.997
(<r²>)^1/2	11.619

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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