All results from a given calculation for C₅H₄O₂ (furfural)

Energy calculated at B97D3/aug-cc-pVQZ

	hartrees
Energy at 0K	-343.283947
Energy at 298.15K
HF Energy	-343.283947
Nuclear repulsion energy	270.797984

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 B97D3/aug-cc-pVQZ

Rotational Constants (cm^-1) from geometry optimized at B97D3/aug-cc-pVQZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B97D3/aug-cc-pVQZ

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVQZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	O	-0.369
2	C	-0.429
3	C	-0.514
4	C	0.022
5	C	-0.356
6	C	0.247
7	O	-0.547
8	H	0.695
9	H	0.505
10	H	0.410
11	H	0.336

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-3.850	-1.105	0.000	4.006
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -44.297 -2.688 0.000 y -2.688 -34.398 0.000 z 0.000 0.000 -40.834

Traceless   x y z x -6.681 -2.688 0.000 y -2.688 8.168 0.000 z 0.000 0.000 -1.486

Polar 3z2-r2 -2.973 x2-y2 -9.899 xy -2.688 xz 0.000 yz 0.000

Polarizabilities
Components of the polarizability tensor.
Units are ų (Angstrom cubed)
Change units.

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Ų

<r2>	188.239
(<r2>)1/2	13.720

Energy calculated at B97D3/aug-cc-pVQZ

	hartrees
Energy at 0K	-343.289147
Energy at 298.15K	-343.293888
HF Energy	-343.289147
Nuclear repulsion energy	269.915802

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 B97D3/aug-cc-pVQZ

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'	3223	3223	0.53	190.63	0.11	0.20
2	A'	3213	3213	0.06	28.08	0.50	0.67
3	A'	3197	3197	1.41	93.63	0.70	0.82
4	A'	2834	2834	110.68	178.98	0.32	0.49
5	A'	1693	1693	286.03	120.00	0.36	0.52
6	A'	1560	1560	71.95	13.71	0.36	0.53
7	A'	1458	1458	104.20	168.73	0.23	0.38
8	A'	1411	1411	1.59	4.02	0.21	0.35
9	A'	1370	1370	14.08	38.99	0.40	0.57
10	A'	1246	1246	21.73	5.70	0.48	0.65
11	A'	1174	1174	6.99	0.45	0.52	0.69
12	A'	1147	1147	6.89	11.56	0.09	0.16
13	A'	1088	1088	24.95	16.51	0.15	0.26
14	A'	1018	1018	35.91	1.39	0.47	0.64
15	A'	930	930	6.89	12.21	0.14	0.24
16	A'	891	891	6.88	4.59	0.73	0.84
17	A'	746	746	69.66	3.60	0.48	0.65
18	A'	488	488	0.75	7.76	0.25	0.40
19	A'	206	206	6.26	0.28	0.23	0.37
20	A"	981	981	0.16	2.04	0.75	0.86
21	A"	887	887	0.81	0.52	0.75	0.86
22	A"	824	824	8.35	0.38	0.75	0.86
23	A"	750	750	57.00	2.08	0.75	0.86
24	A"	628	628	0.23	0.22	0.75	0.86
25	A"	597	597	10.13	0.19	0.75	0.86
26	A"	244	244	12.61	1.90	0.75	0.86
27	A"	154	154	1.96	1.08	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16977.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16977.9 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 B97D3/aug-cc-pVQZ

A	B	C
0.27255	0.06775	0.05426

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

Geometric Data calculated at B97D3/aug-cc-pVQZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.249	-0.302	0.000
C2	1.046	-1.642	0.000
C3	-0.294	-1.932	0.000
C4	0.000	0.294	0.000
C5	-0.970	-0.683	0.000
C6	-0.040	1.745	0.000
O7	-1.071	2.396	0.000
H8	1.935	-2.255	0.000
H9	-0.734	-2.918	0.000
H10	-2.034	-0.501	0.000
H11	0.962	2.230	0.000

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3553	2.2441	1.3837	2.2514	2.4192	3.5585	2.0696	3.2823	3.2890	2.5480
C2	1.3553		1.3715	2.2007	2.2332	3.5574	4.5600	1.0793	2.1903	3.2853	3.8728
C3	2.2441	1.3715		2.2447	1.4200	3.6855	4.3970	2.2527	1.0799	2.2527	4.3466
C4	1.3837	2.2007	2.2447		1.3766	1.4519	2.3596	3.1999	3.2945	2.1840	2.1616
C5	2.2514	2.2332	1.4200	1.3766		2.6000	3.0807	3.3033	2.2475	1.0795	3.4950
C6	2.4192	3.5574	3.6855	1.4519	2.6000		1.2193	4.4609	4.7144	3.0035	1.1129
O7	3.5585	4.5600	4.3970	2.3596	3.0807	1.2193		5.5379	5.3248	3.0530	2.0397
H8	2.0696	1.0793	2.2527	3.1999	3.3033	4.4609	5.5379		2.7505	4.3396	4.5887
H9	3.2823	2.1903	1.0799	3.2945	2.2475	4.7144	5.3248	2.7505		2.7445	5.4197
H10	3.2890	3.2853	2.2527	2.1840	1.0795	3.0035	3.0530	4.3396	2.7445		4.0536
H11	2.5480	3.8728	4.3466	2.1616	3.4950	1.1129	2.0397	4.5887	5.4197	4.0536

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	110.764		O1	C2	H8	115.979
O1	C4	C5	109.300		O1	C4	C6	117.095
C2	O1	C4	106.925		C2	C3	C5	106.250
C2	C3	H9	126.214		C3	C2	H8	133.256
C3	C5	C4	106.760		C3	C5	H10	128.135
C4	C5	H10	125.104		C4	C6	O7	123.859
C4	C6	H11	114.223		C5	C3	H9	127.536
C5	C4	C6	133.605		O7	C6	H11	121.918

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVQZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	O	-0.460
2	C	-0.412
3	C	-0.535
4	C	0.034
5	C	-0.299
6	C	0.155
7	O	-0.563
8	H	0.694
9	H	0.488
10	H	0.469
11	H	0.429

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.436	-3.521	0.000	3.802
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -38.906 4.082 0.000 y 4.082 -40.960 0.000 z 0.000 0.000 -41.090

Traceless   x y z x 2.119 4.082 0.000 y 4.082 -0.962 0.000 z 0.000 0.000 -1.156

Polar 3z2-r2 -2.313 x2-y2 2.054 xy 4.082 xz 0.000 yz 0.000

Polarizabilities
Components of the polarizability tensor.
Units are ų (Angstrom cubed)
Change units.

	x	y	z
x	10.364	-1.284	0.000
y	-1.284	14.945	0.000
z	0.000	0.000	6.096

<r²> (average value of r²) Ų

<r2>	194.571
(<r2>)1/2	13.949