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	hartrees
Energy at 0K	-268.316547
Energy at 298.15K	-268.323692
HF Energy	-268.316547
Nuclear repulsion energy	177.319507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3027	18.86
2	A'	3071	2963	11.10
3	A'	3054	2946	41.97
4	A'	3053	2945	31.16
5	A'	1798	1734	336.54
6	A'	1488	1435	8.41
7	A'	1468	1416	2.12
8	A'	1406	1356	13.68
9	A'	1379	1330	1.52
10	A'	1364	1315	0.37
11	A'	1218	1175	387.66
12	A'	1129	1089	7.47
13	A'	1041	1004	23.65
14	A'	858	827	10.42
15	A'	786	759	1.72
16	A'	377	364	5.48
17	A'	223	215	7.63
18	A"	3147	3036	31.77
19	A"	3117	3007	3.62
20	A"	1456	1404	6.67
21	A"	1280	1235	1.30
22	A"	1163	1122	3.74
23	A"	1033	997	0.02
24	A"	801	773	1.02
25	A"	348	336	20.66
26	A"	230	222	2.03
27	A"	58	56	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	-2.180	-0.279	0.000
C2	-0.697	-0.568	0.000
O3	0.000	0.701	0.000
C4	1.336	0.631	0.000
O5	1.992	-0.381	0.000
H6	-2.736	-1.226	0.000
H7	-2.472	0.291	0.891
H8	-2.472	0.291	-0.891
H9	-0.385	-1.135	-0.887
H10	-0.385	-1.135	0.887
H11	1.755	1.653	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5108	2.3901	3.6319	4.1736	1.0984	1.0978	1.0978	2.1778	2.1778	4.3842
C2	1.5108		1.4478	2.3604	2.6961	2.1425	2.1638	2.1638	1.0983	1.0983	3.3090
O3	2.3901	1.4478		1.3379	2.2671	3.3466	2.6590	2.6590	2.0751	2.0751	1.9971
C4	3.6319	2.3604	1.3379		1.2060	4.4757	3.9252	3.9252	2.6207	2.6207	1.1050
O5	4.1736	2.6961	2.2671	1.2060		4.8035	4.6014	4.6014	2.6472	2.6472	2.0479
H6	1.0984	2.1425	3.3466	4.4757	4.8035		1.7801	1.7801	2.5147	2.5147	5.3353
H7	1.0978	2.1638	2.6590	3.9252	4.6014	1.7801		1.7827	3.0908	2.5278	4.5294
H8	1.0978	2.1638	2.6590	3.9252	4.6014	1.7801	1.7827		2.5278	3.0908	4.5294
H9	2.1778	1.0983	2.0751	2.6207	2.6472	2.5147	3.0908	2.5278		1.7746	3.6254
H10	2.1778	1.0983	2.0751	2.6207	2.6472	2.5147	2.5278	3.0908	1.7746		3.6254
H11	4.3842	3.3090	1.9971	1.1050	2.0479	5.3353	4.5294	4.5294	3.6254	3.6254

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.753	C1	C2	H9	112.202
C1	C2	H10	112.202	C2	C1	H6	109.382
C2	C1	H7	111.108	C2	C1	H8	111.108
C2	O3	C4	115.794	O3	C2	H9	108.392
O3	C2	H10	108.392	O3	C4	O5	125.964
O3	C4	H11	109.309	O5	C4	H11	124.727
H6	C1	H7	108.292	H6	C1	H8	108.292
H7	C1	H8	108.573	H9	C2	H10	107.778

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

using model chemistry: B3PW91/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	0.399
2	C	0.916
3	O	-0.404
4	C	0.679
5	O	-0.411
6	H	-0.089
7	H	-0.114
8	H	-0.114
9	H	-0.291
10	H	-0.291
11	H	-0.280

	x	y	z	Total
	-2.159	0.577	0.000	2.234
CHELPG
AIM
ESP

	x	y	z
x	8.557	0.221	0.000
y	0.221	6.844	0.000
z	0.000	0.000	5.463

<r²>	136.240
(<r²>)^1/2	11.672

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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