All results from a given calculation for C₅H₄O₂ (furfural)

Vibrational Frequencies calculated at MP4/3-21G

Rotational Constants (cm^-1) from geometry optimized at MP4/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP4/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP4/3-21G

	hartrees
Energy at 0K	-340.183814
Energy at 298.15K	-340.188449
Nuclear repulsion energy	264.703321

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP4/3-21G

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A'	3279	3180
2	A'	3249	3151
3	A'	3236	3138
4	A'	2926	2838
5	A'	1589	1541
6	A'	1552	1505
7	A'	1452	1408
8	A'	1409	1367
9	A'	1366	1324
10	A'	1250	1212
11	A'	1186	1150
12	A'	1156	1121
13	A'	1022	991
14	A'	1008	977
15	A'	911	883
16	A'	893	866
17	A'	740	718
18	A'	468	454
19	A'	176	171
20	A"	1027	996
21	A"	821	796
22	A"	808	783
23	A"	737	715
24	A"	624	605
25	A"	594	576
26	A"	258	250
27	A"	152	147

Unscaled Zero Point Vibrational Energy (zpe) 16943.5 cm^-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 16431.8 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP4/3-21G

A	B	C
0.26298	0.06526	0.05228

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP4/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.311	-0.250	0.000
C2	1.124	-1.663	0.000
C3	-0.221	-1.965	0.000
C4	0.000	0.302	0.000
C5	-0.944	-0.704	0.000
C6	-0.119	1.769	0.000
O7	-1.218	2.382	0.000
H8	2.032	-2.249	0.000
H9	-0.653	-2.958	0.000
H10	-2.018	-0.561	0.000
H11	0.863	2.281	0.000

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.4251	2.2998	1.4223	2.2996	2.4739	3.6500	2.1248	3.3455	3.3429	2.5705
C2	1.4251		1.3784	2.2632	2.2788	3.6495	4.6735	1.0807	2.1990	3.3289	3.9525
C3	2.2998	1.3784		2.2779	1.4537	3.7353	4.4598	2.2705	1.0829	2.2803	4.3826
C4	1.4223	2.2632	2.2779		1.3789	1.4716	2.4104	3.2609	3.3249	2.1942	2.1592
C5	2.2996	2.2788	1.4537	1.3789		2.6061	3.0975	3.3524	2.2731	1.0835	3.4889
C6	2.4739	3.6495	3.7353	1.4716	2.6061		1.2585	4.5570	4.7569	3.0048	1.1078
O7	3.6500	4.6735	4.4598	2.4104	3.0975	1.2585		5.6571	5.3696	3.0488	2.0836
H8	2.1248	1.0807	2.2705	3.2609	3.3524	4.5570	5.6571		2.7770	4.3870	4.6784
H9	3.3455	2.1990	1.0829	3.3249	2.2731	4.7569	5.3696	2.7770		2.7585	5.4543
H10	3.3429	3.3289	2.2803	2.1942	1.0835	3.0048	3.0488	4.3870	2.7585		4.0463
H11	2.5705	3.9525	4.3826	2.1592	3.4889	1.1078	2.0836	4.6784	5.4543	4.0463

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	110.230		O1	C2	H8	115.290
O1	C4	C5	110.347		O1	C4	C6	117.482
C2	O1	C4	105.279		C2	C3	C5	107.118
C2	C3	H9	126.197		C3	C2	H8	134.480
C3	C5	C4	107.026		C3	C5	H10	127.382
C4	C5	H10	125.592		C4	C6	O7	123.798
C4	C6	H11	112.908		C5	C3	H9	126.685
C5	C4	C6	132.171		O7	C6	H11	123.293

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability