All results from a given calculation for C₅H₄O₂ (furfural)

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-342.826773
Energy at 298.15K	-342.820253
Nuclear repulsion energy	274.231672

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 CBS-Q

Rotational Constants (cm^-1) from geometry optimized at CBS-Q
See section I.F.4 to change rotational constant units

Geometric Data calculated at CBS-Q

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-342.827544
Energy at 298.15K	-342.833060
Nuclear repulsion energy	273.321846

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 CBS-Q

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'	3465	3465	1.82
2	A'	3448	3448	0.01
3	A'	3430	3430	2.35
4	A'	3179	3179	96.65
5	A'	1995	1995	365.86
6	A'	1793	1793	50.37
7	A'	1654	1654	124.57
8	A'	1572	1572	16.41
9	A'	1515	1515	14.30
10	A'	1364	1364	21.45
11	A'	1340	1340	18.84
12	A'	1274	1274	29.43
13	A'	1206	1206	25.59
14	A'	1097	1097	31.64
15	A'	1050	1050	16.59
16	A'	970	970	10.14
17	A'	813	813	107.12
18	A'	528	528	1.89
19	A'	221	221	7.75
20	A"	1133	1133	1.17
21	A"	1015	1015	2.12
22	A"	972	972	5.27
23	A"	872	872	55.14
24	A"	695	695	3.55
25	A"	656	656	14.92
26	A"	260	260	15.55
27	A"	163	163	7.62

Unscaled Zero Point Vibrational Energy (zpe) 18839.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18839.3 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 CBS-Q

A	B	C
0.27030	0.06812	0.05441

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

Geometric Data calculated at CBS-Q

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.231	-0.279	0.000
C2	1.065	-1.600	0.000
C3	-0.242	-1.928	0.000
C4	0.000	0.278	0.000
C5	-0.947	-0.681	0.000
C6	-0.079	1.742	0.000
O7	-1.102	2.342	0.000
H8	1.961	-2.187	0.000
H9	-0.655	-2.918	0.000
H10	-2.007	-0.516	0.000
H11	0.892	2.251	0.000

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3319	2.2110	1.3504	2.2147	2.4079	3.5087	2.0436	3.2433	3.2461	2.5523
C2	1.3319		1.3470	2.1587	2.2122	3.5326	4.4988	1.0713	2.1662	3.2572	3.8551
C3	2.2110	1.3470		2.2192	1.4334	3.6743	4.3565	2.2176	1.0722	2.2605	4.3303
C4	1.3504	2.1587	2.2192		1.3477	1.4668	2.3404	3.1497	3.2619	2.1582	2.1655
C5	2.2147	2.2122	1.4334	1.3477		2.5742	3.0271	3.2752	2.2561	1.0721	3.4609
C6	2.4079	3.5326	3.6743	1.4668	2.5742		1.1865	4.4273	4.6956	2.9698	1.0955
O7	3.5087	4.4988	4.3565	2.3404	3.0271	1.1865		5.4680	5.2792	2.9984	1.9959
H8	2.0436	1.0713	2.2176	3.1497	3.2752	4.4273	5.4680		2.7155	4.3052	4.5653
H9	3.2433	2.1662	1.0722	3.2619	2.2561	4.6956	5.2792	2.7155		2.7560	5.3952
H10	3.2461	3.2572	2.2605	2.1582	1.0721	2.9698	2.9984	4.3052	2.7560		4.0074
H11	2.5523	3.8551	4.3303	2.1655	3.4609	1.0955	1.9959	4.5653	5.3952	4.0074

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	111.251		O1	C2	H8	116.086
O1	C4	C5	110.339		O1	C4	C6	117.400
C2	O1	C4	107.180		C2	C3	C5	105.395
C2	C3	H9	126.755		C3	C2	H8	132.663
C3	C5	C4	105.835		C3	C5	H10	128.319
C4	C5	H10	125.846		C4	C6	O7	123.447
C4	C6	H11	114.600		C5	C3	H9	127.850
C5	C4	C6	132.261		O7	C6	H11	121.953

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability