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	hartrees
Energy at 0K	-268.189122
Energy at 298.15K	-268.196189
HF Energy	-268.189122
Nuclear repulsion energy	175.135718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3023	20.43
2	A'	3139	3007	49.77
3	A'	3088	2958	11.16
4	A'	3070	2940	15.31
5	A'	1723	1650	249.84
6	A'	1552	1487	11.80
7	A'	1541	1476	4.58
8	A'	1463	1401	14.33
9	A'	1417	1357	5.47
10	A'	1400	1341	10.36
11	A'	1189	1139	371.11
12	A'	1156	1107	7.89
13	A'	1050	1006	19.47
14	A'	829	794	11.96
15	A'	775	742	1.83
16	A'	373	357	7.38
17	A'	212	203	8.05
18	A"	3173	3038	33.66
19	A"	3139	3007	5.61
20	A"	1528	1463	8.98
21	A"	1308	1253	0.16
22	A"	1192	1142	7.70
23	A"	1025	982	0.08
24	A"	837	801	1.94
25	A"	344	329	30.96
26	A"	222	213	2.33
27	A"	43	41	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	-2.203	-0.261	0.000
C2	-0.728	-0.592	0.000
O3	0.000	0.696	0.000
C4	1.360	0.642	0.000
O5	2.031	-0.388	0.000
H6	-2.792	-1.184	0.000
H7	-2.472	0.320	0.887
H8	-2.472	0.320	-0.887
H9	-0.422	-1.157	-0.886
H10	-0.422	-1.157	0.886
H11	1.763	1.657	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5120	2.4021	3.6754	4.2362	1.0954	1.0939	1.0939	2.1821	2.1821	4.4061
C2	1.5120		1.4796	2.4250	2.7666	2.1474	2.1591	2.1591	1.0944	1.0944	3.3567
O3	2.4021	1.4796		1.3607	2.3020	3.3663	2.6535	2.6535	2.0966	2.0966	2.0084
C4	3.6754	2.4250	1.3607		1.2288	4.5356	3.9465	3.9465	2.6819	2.6819	1.0930
O5	4.2362	2.7666	2.3020	1.2288		4.8885	4.6442	4.6442	2.7189	2.7189	2.0624
H6	1.0954	2.1474	3.3663	4.5356	4.8885		1.7755	1.7755	2.5307	2.5307	5.3692
H7	1.0939	2.1591	2.6535	3.9465	4.6442	1.7755		1.7739	3.0871	2.5272	4.5296
H8	1.0939	2.1591	2.6535	3.9465	4.6442	1.7755	1.7739		2.5272	3.0871	4.5296
H9	2.1821	1.0944	2.0966	2.6819	2.7189	2.5307	3.0871	2.5272		1.7719	3.6714
H10	2.1821	1.0944	2.0966	2.6819	2.7189	2.5307	2.5272	3.0871	1.7719		3.6714
H11	4.4061	3.3567	2.0084	1.0930	2.0624	5.3692	4.5296	4.5296	3.6714	3.6714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	106.821	C1	C2	H9	112.717
C1	C2	H10	112.717	C2	C1	H6	109.860
C2	C1	H7	110.883	C2	C1	H8	110.883
C2	O3	C4	117.188	O3	C2	H9	108.152
O3	C2	H10	108.152	O3	C4	O5	125.407
O3	C4	H11	109.387	O5	C4	H11	125.206
H6	C1	H7	108.391	H6	C1	H8	108.391
H7	C1	H8	108.356	H9	C2	H10	108.096

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

using model chemistry: B3PW91/6-31G

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	-0.489
2	C	-0.089
3	O	-0.482
4	C	0.362
5	O	-0.415
6	H	0.170
7	H	0.185
8	H	0.185
9	H	0.195
10	H	0.195
11	H	0.183

	x	y	z	Total
	-2.183	0.381	0.000	2.216
CHELPG
AIM
ESP

<r²>	139.157
(<r²>)^1/2	11.796

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

using model chemistry: B3PW91/6-31G

States and conformations

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