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	hartrees
Energy at 0K	-268.288252
Energy at 298.15K	-268.295443
HF Energy	-267.963801
Nuclear repulsion energy	177.632498

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	3013	18.83
2	A'	3080	2960	8.25
3	A'	3072	2952	53.95
4	A'	3063	2943	13.98
5	A'	1767	1698	322.92
6	A'	1531	1471	8.31
7	A'	1513	1454	2.45
8	A'	1435	1379	12.58
9	A'	1405	1351	1.41
10	A'	1400	1345	4.69
11	A'	1210	1163	406.86
12	A'	1142	1097	8.83
13	A'	1037	996	20.56
14	A'	857	824	14.29
15	A'	785	755	1.10
16	A'	381	366	5.04
17	A'	226	218	7.36
18	A"	3147	3024	31.01
19	A"	3119	2998	2.04
20	A"	1501	1443	6.26
21	A"	1308	1257	1.28
22	A"	1188	1142	3.86
23	A"	1044	1004	0.01
24	A"	818	786	0.61
25	A"	347	333	21.04
26	A"	235	226	2.21
27	A"	64	62	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	-2.178	-0.274	0.000
C2	-0.698	-0.571	0.000
O3	0.000	0.700	0.000
C4	1.337	0.629	0.000
O5	1.990	-0.383	0.000
H6	-2.737	-1.209	0.000
H7	-2.460	0.295	0.883
H8	-2.460	0.295	-0.883
H9	-0.390	-1.132	-0.880
H10	-0.390	-1.132	0.880
H11	1.752	1.641	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5092	2.3861	3.6288	4.1697	1.0891	1.0882	1.0882	2.1693	2.1693	4.3722
C2	1.5092		1.4502	2.3620	2.6950	2.1364	2.1528	2.1528	1.0884	1.0884	3.3010
O3	2.3861	1.4502		1.3387	2.2659	3.3371	2.6452	2.6452	2.0699	2.0699	1.9889
C4	3.6288	2.3620	1.3387		1.2042	4.4690	3.9125	3.9125	2.6186	2.6186	1.0944
O5	4.1697	2.6950	2.2659	1.2042		4.7988	4.5875	4.5875	2.6464	2.6464	2.0377
H6	1.0891	2.1364	3.3371	4.4690	4.7988		1.7661	1.7661	2.5075	2.5075	5.3176
H7	1.0882	2.1528	2.6452	3.9125	4.5875	1.7661		1.7670	3.0709	2.5138	4.5097
H8	1.0882	2.1528	2.6452	3.9125	4.5875	1.7661	1.7670		2.5138	3.0709	4.5097
H9	2.1693	1.0884	2.0699	2.6186	2.6464	2.5075	3.0709	2.5138		1.7609	3.6132
H10	2.1693	1.0884	2.0699	2.6186	2.6464	2.5075	2.5138	3.0709	1.7609		3.6132
H11	4.3722	3.3010	1.9889	1.0944	2.0377	5.3176	4.5097	4.5097	3.6132	3.6132

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.449	C1	C2	H9	112.241
C1	C2	H10	112.241	C2	C1	H6	109.549
C2	C1	H7	110.913	C2	C1	H8	110.913
C2	O3	C4	115.705	O3	C2	H9	108.402
O3	C2	H10	108.402	O3	C4	O5	125.942
O3	C4	H11	109.253	O5	C4	H11	124.806
H6	C1	H7	108.415	H6	C1	H8	108.415
H7	C1	H8	108.562	H9	C2	H10	107.979

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

using model chemistry: B2PLYP/aug-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	-0.803
2	C	-0.042
3	O	-0.273
4	C	-0.157
5	O	-0.541
6	H	0.262
7	H	0.243
8	H	0.243
9	H	0.263
10	H	0.263
11	H	0.540

	x	y	z	Total
	-2.114	0.549	0.000	2.184
CHELPG
AIM
ESP

	x	y	z
x	8.516	0.191	0.000
y	0.191	6.820	0.000
z	0.000	0.000	5.467

<r²>	136.057
(<r²>)^1/2	11.664

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

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

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