All results from a given calculation for C₅H₄O₂ (furfural)

Energy calculated at CCD/cc-pVDZ

	hartrees
Energy at 0K	-342.408815
Energy at 298.15K	-342.413672
Nuclear repulsion energy	270.398409

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 CCD/cc-pVDZ

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'	3321	3177	0.22
2	A'	3299	3156	0.01
3	A'	3286	3144	1.68
4	A'	2985	2855	99.93
5	A'	1858	1778	204.13
6	A'	1654	1583	5.63
7	A'	1560	1493	33.54
8	A'	1466	1403	23.08
9	A'	1422	1360	6.24
10	A'	1348	1289	18.10
11	A'	1257	1203	10.28
12	A'	1215	1163	22.89
13	A'	1120	1071	5.46
14	A'	1038	993	32.81
15	A'	965	923	18.84
16	A'	903	864	6.98
17	A'	772	739	62.72
18	A'	502	480	1.25
19	A'	200	191	4.97
20	A"	1023	978	0.03
21	A"	882	844	0.58
22	A"	843	806	5.92
23	A"	783	749	56.97
24	A"	656	628	2.48
25	A"	604	578	5.92
26	A"	284	271	11.75
27	A"	131	126	1.68

Unscaled Zero Point Vibrational Energy (zpe) 17688.0 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 16922.1 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 CCD/cc-pVDZ

A	B	C
0.26970	0.06942	0.05521

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

Geometric Data calculated at CCD/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.503	-0.900	0.000
C2	-0.561	-1.742	0.000
C3	-1.746	-1.049	0.000
C4	0.000	0.364	0.000
C5	-1.376	0.342	0.000
C6	0.937	1.505	0.000
O7	2.144	1.407	0.000
H8	-0.327	-2.805	0.000
H9	-2.748	-1.477	0.000
H10	-2.035	1.211	0.000
H11	0.420	2.496	0.000

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3565	2.2539	1.3609	2.2523	2.4442	2.8313	2.0774	3.3018	3.3011	3.3973
C2	1.3565		1.3725	2.1797	2.2374	3.5759	4.1511	1.0888	2.2030	3.3000	4.3499
C3	2.2539	1.3725		2.2469	1.4397	3.7049	4.6007	2.2578	1.0896	2.2785	4.1547
C4	1.3609	2.1797	2.2469		1.3764	1.4762	2.3838	3.1862	3.3085	2.2043	2.1726
C5	2.2523	2.2374	1.4397	1.3764		2.5893	3.6775	3.3173	2.2788	1.0906	2.8045
C6	2.4442	3.5759	3.7049	1.4762	2.5893		1.2105	4.4914	4.7412	2.9872	1.1181
O7	2.8313	4.1511	4.6007	2.3838	3.6775	1.2105		4.8829	5.6791	4.1838	2.0394
H8	2.0774	1.0888	2.2578	3.1862	3.3173	4.4914	4.8829		2.7617	4.3641	5.3533
H9	3.3018	2.2030	1.0896	3.3085	2.2788	4.7412	5.6791	2.7617		2.7811	5.0818
H10	3.3011	3.3000	2.2785	2.2043	1.0906	2.9872	4.1838	4.3641	2.7811		2.7711
H11	3.3973	4.3499	4.1547	2.1726	2.8045	1.1181	2.0394	5.3533	5.0818	2.7711

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	111.361		O1	C2	H8	115.895
O1	C4	C5	110.736		O1	C4	C6	118.915
C2	O1	C4	106.670		C2	C3	C5	105.398
C2	C3	H9	126.573		C3	C2	H8	132.744
C3	C5	C4	105.835		C3	C5	H10	127.913
C4	C5	H10	126.252		C4	C6	O7	124.762
C4	C6	H11	113.011		C5	C3	H9	128.029
C5	C4	C6	130.349		O7	C6	H11	122.227

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/cc-pVDZ

	hartrees
Energy at 0K	-342.410485
Energy at 298.15K
Nuclear repulsion energy	269.588893

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 CCD/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at CCD/cc-pVDZ

A	B	C
0.26970	0.06942	0.05521

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

Geometric Data calculated at CCD/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.262	-0.235	0.000
C2	1.128	-1.587	0.000
C3	-0.196	-1.951	0.000
C4	0.000	0.283	0.000
C5	-0.940	-0.720	0.000
C6	-0.128	1.755	0.000
O7	-1.197	2.325	0.000
H8	2.054	-2.158	0.000
H9	-0.585	-2.969	0.000
H10	-2.020	-0.577	0.000
H11	0.845	2.304	0.000

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3581	2.2521	1.3648	2.2550	2.4275	3.5504	2.0797	3.2999	3.3003	2.5734
C2	1.3581		1.3730	2.1839	2.2422	3.5695	4.5506	1.0887	2.2015	3.3058	3.9009
C3	2.2521	1.3730		2.2435	1.4391	3.7068	4.3924	2.2597	1.0898	2.2839	4.3808
C4	1.3648	2.1839	2.2435		1.3747	1.4768	2.3669	3.1910	3.3051	2.1958	2.1899
C5	2.2550	2.2422	1.4391	1.3747		2.6042	3.0557	3.3220	2.2775	1.0895	3.5109
C6	2.4275	3.5695	3.7068	1.4768	2.6042		1.2120	4.4804	4.7462	3.0032	1.1168
O7	3.5504	4.5506	4.3924	2.3669	3.0557	1.2120		5.5384	5.3298	3.0170	2.0418
H8	2.0797	1.0887	2.2597	3.1910	3.3220	4.4804	5.5384		2.7614	4.3704	4.6233
H9	3.2999	2.2015	1.0898	3.3051	2.2775	4.7462	5.3298	2.7614		2.7894	5.4637
H10	3.3003	3.3058	2.2839	2.1958	1.0895	3.0032	3.0170	4.3704	2.7894		4.0630
H11	2.5734	3.9009	4.3808	2.1899	3.5109	1.1168	2.0418	4.6233	5.4637	4.0630

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	111.097		O1	C2	H8	115.987
O1	C4	C5	110.801		O1	C4	C6	117.305
C2	O1	C4	106.651		C2	C3	C5	105.726
C2	C3	H9	126.345		C3	C2	H8	132.917
C3	C5	C4	105.726		C3	C5	H10	128.640
C4	C5	H10	125.634		C4	C6	O7	123.047
C4	C6	H11	114.492		C5	C3	H9	127.930
C5	C4	C6	131.895		O7	C6	H11	122.461

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability