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	hartrees
Energy at 0K	-268.380858
Energy at 298.15K	-268.388018
HF Energy	-268.380858
Nuclear repulsion energy	178.011275

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	3004	18.71
2	A'	3059	2941	12.06
3	A'	3048	2931	13.23
4	A'	3031	2915	65.51
5	A'	1816	1746	312.59
6	A'	1512	1454	8.08
7	A'	1492	1434	2.46
8	A'	1419	1365	13.05
9	A'	1396	1342	1.32
10	A'	1388	1334	0.90
11	A'	1223	1176	395.82
12	A'	1134	1090	9.61
13	A'	1039	1000	22.50
14	A'	861	828	10.84
15	A'	794	764	2.06
16	A'	380	365	5.64
17	A'	224	215	7.09
18	A"	3131	3010	30.15
19	A"	3097	2978	4.90
20	A"	1479	1422	6.76
21	A"	1295	1245	1.34
22	A"	1175	1130	4.10
23	A"	1043	1003	0.00
24	A"	807	776	1.11
25	A"	349	336	19.94
26	A"	230	221	1.86
27	A"	55	53	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	-2.174	-0.282	0.000
C2	-0.694	-0.568	0.000
O3	0.000	0.697	0.000
C4	1.332	0.629	0.000
O5	1.988	-0.373	0.000
H6	-2.730	-1.221	0.000
H7	-2.463	0.286	0.885
H8	-2.463	0.286	-0.885
H9	-0.385	-1.134	-0.881
H10	-0.385	-1.134	0.881
H11	1.743	1.649	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5071	2.3843	3.6222	4.1633	1.0912	1.0905	1.0905	2.1681	2.1681	4.3669
C2	1.5071		1.4429	2.3533	2.6896	2.1375	2.1545	2.1545	1.0914	1.0914	3.2945
O3	2.3843	1.4429		1.3333	2.2579	3.3361	2.6494	2.6494	2.0678	2.0678	1.9858
C4	3.6222	2.3533	1.3333		1.1985	4.4630	3.9118	3.9118	2.6139	2.6139	1.0993
O5	4.1633	2.6896	2.2579	1.1985		4.7935	4.5864	4.5864	2.6435	2.6435	2.0368
H6	1.0912	2.1375	3.3361	4.4630	4.7935		1.7681	1.7681	2.5057	2.5057	5.3141
H7	1.0905	2.1545	2.6494	3.9118	4.5864	1.7681		1.7693	3.0743	2.5170	4.5090
H8	1.0905	2.1545	2.6494	3.9118	4.5864	1.7681	1.7693		2.5170	3.0743	4.5090
H9	2.1681	1.0914	2.0678	2.6139	2.6435	2.5057	3.0743	2.5170		1.7610	3.6123
H10	2.1681	1.0914	2.0678	2.6139	2.6435	2.5057	2.5170	3.0743	1.7610		3.6123
H11	4.3669	3.2945	1.9858	1.0993	2.0368	5.3141	4.5090	4.5090	3.6123	3.6123

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.828	C1	C2	H9	112.108
C1	C2	H10	112.108	C2	C1	H6	109.668
C2	C1	H7	111.060	C2	C1	H8	111.060
C2	O3	C4	115.862	O3	C2	H9	108.566
O3	C2	H10	108.566	O3	C4	O5	126.126
O3	C4	H11	109.067	O5	C4	H11	124.807
H6	C1	H7	108.269	H6	C1	H8	108.269
H7	C1	H8	108.424	H9	C2	H10	107.562

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

using model chemistry: B3PW91/cc-pVTZ

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	-0.261
2	C	0.030
3	O	-0.208
4	C	0.227
5	O	-0.308
6	H	0.090
7	H	0.096
8	H	0.096
9	H	0.088
10	H	0.088
11	H	0.063

	x	y	z	Total
	-2.076	0.557	0.000	2.150
CHELPG
AIM
ESP

	x	y	z
x	7.875	0.272	0.000
y	0.272	6.323	0.000
z	0.000	0.000	4.968

<r²>	135.313
(<r²>)^1/2	11.632

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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