All results from a given calculation for C₅H₄O₂ (furfural)

Energy calculated at CCD/6-31G**

	hartrees
Energy at 0K	-342.384090
Energy at 298.15K	-342.388894
Nuclear repulsion energy	271.499790

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/6-31G**

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'	3368	3158	0.74
2	A'	3345	3136	0.20
3	A'	3332	3124	2.03
4	A'	3044	2854	91.70
5	A'	1857	1741	191.35
6	A'	1678	1573	4.42
7	A'	1579	1481	36.21
8	A'	1489	1396	19.12
9	A'	1450	1359	5.05
10	A'	1365	1280	20.36
11	A'	1286	1206	10.96
12	A'	1234	1157	25.81
13	A'	1142	1070	3.65
14	A'	1071	1004	28.83
15	A'	975	914	21.80
16	A'	911	854	8.01
17	A'	777	729	65.22
18	A'	508	476	1.44
19	A'	205	193	5.47
20	A"	1012	948	0.02
21	A"	850	797	0.06
22	A"	829	777	9.05
23	A"	779	731	53.76
24	A"	637	597	7.92
25	A"	587	550	2.56
26	A"	272	255	11.44
27	A"	125	117	2.26

Unscaled Zero Point Vibrational Energy (zpe) 17853.0 cm^-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 16739.0 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/6-31G**

A	B	C
0.27198	0.07003	0.05569

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

Geometric Data calculated at CCD/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.490	-0.900	0.000
C2	-0.585	-1.729	0.000
C3	-1.749	-1.022	0.000
C4	0.000	0.371	0.000
C5	-1.367	0.355	0.000
C6	0.948	1.490	0.000
O7	2.157	1.366	0.000
H8	-0.365	-2.782	0.000
H9	-2.745	-1.429	0.000
H10	-2.013	1.217	0.000
H11	0.465	2.480	0.000

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3580	2.2428	1.3624	2.2418	2.4334	2.8134	2.0668	3.2785	3.2787	3.3808
C2	1.3580		1.3616	2.1801	2.2263	3.5655	4.1356	1.0753	2.1807	3.2740	4.3387
C3	2.2428	1.3616		2.2361	1.4298	3.6858	4.5785	2.2384	1.0759	2.2549	4.1438
C4	1.3624	2.1801	2.2361		1.3668	1.4666	2.3755	3.1736	3.2825	2.1837	2.1602
C5	2.2418	2.2263	1.4298	1.3668		2.5779	3.6657	3.2931	2.2546	1.0771	2.8054
C6	2.4334	3.5655	3.6858	1.4666	2.5779		1.2149	4.4687	4.7072	2.9737	1.1024
O7	2.8134	4.1356	4.5785	2.3755	3.6657	1.2149		4.8547	5.6430	4.1725	2.0257
H8	2.0668	1.0753	2.2384	3.1736	3.2931	4.4687	4.8547		2.7377	4.3250	5.3272
H9	3.2785	2.1807	1.0759	3.2825	2.2546	4.7072	5.6430	2.7377		2.7452	5.0583
H10	3.2787	3.2740	2.2549	2.1837	1.0771	2.9737	4.1725	4.3250	2.7452		2.7814
H11	3.3808	4.3387	4.1438	2.1602	2.8054	1.1024	2.0257	5.3272	5.0583	2.7814

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	111.107		O1	C2	H8	115.805
O1	C4	C5	110.449		O1	C4	C6	118.624
C2	O1	C4	106.522		C2	C3	C5	105.767
C2	C3	H9	126.535		C3	C2	H8	133.088
C3	C5	C4	106.155		C3	C5	H10	127.619
C4	C5	H10	126.226		C4	C6	O7	124.461
C4	C6	H11	113.716		C5	C3	H9	127.699
C5	C4	C6	130.926		O7	C6	H11	121.823

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/6-31G**

	hartrees
Energy at 0K	-342.385957
Energy at 298.15K
Nuclear repulsion energy	270.605234

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/6-31G**

Rotational Constants (cm^-1) from geometry optimized at CCD/6-31G**

A	B	C
0.27198	0.07003	0.05569

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

Geometric Data calculated at CCD/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.251	-0.267	0.000
C2	1.080	-1.616	0.000
C3	-0.244	-1.936	0.000
C4	0.000	0.283	0.000
C5	-0.953	-0.694	0.000
C6	-0.076	1.748	0.000
O7	-1.131	2.354	0.000
H8	1.980	-2.204	0.000
H9	-0.660	-2.929	0.000
H10	-2.017	-0.534	0.000
H11	0.896	2.264	0.000

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3593	2.2406	1.3670	2.2449	2.4134	3.5420	2.0694	3.2762	3.2786	2.5566
C2	1.3593		1.3620	2.1845	2.2315	3.5571	4.5437	1.0752	2.1792	3.2800	3.8846
C3	2.2406	1.3620		2.2326	1.4295	3.6881	4.3805	2.2398	1.0760	2.2602	4.3525
C4	1.3670	2.1845	2.2326		1.3651	1.4670	2.3593	3.1791	3.2788	2.1757	2.1745
C5	2.2449	2.2315	1.4295	1.3651		2.5952	3.0534	3.2981	2.2532	1.0760	3.4890
C6	2.4134	3.5571	3.6881	1.4670	2.5952		1.2164	4.4552	4.7130	2.9953	1.1008
O7	3.5420	4.5437	4.3805	2.3593	3.0534	1.2164		5.5183	5.3032	3.0199	2.0292
H8	2.0694	1.0752	2.2398	3.1791	3.2981	4.4552	5.5183		2.7368	4.3313	4.5983
H9	3.2762	2.1792	1.0760	3.2788	2.2532	4.7130	5.3032	2.7368		2.7527	5.4211
H10	3.2786	3.2800	2.2602	2.1757	1.0760	2.9953	3.0199	4.3313	2.7527		4.0389
H11	2.5566	3.8846	4.3525	2.1745	3.4890	1.1008	2.0292	4.5983	5.4211	4.0389

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	110.846		O1	C2	H8	115.937
O1	C4	C5	110.506		O1	C4	C6	116.728
C2	O1	C4	106.503		C2	C3	C5	106.116
C2	C3	H9	126.316		C3	C2	H8	133.217
C3	C5	C4	106.028		C3	C5	H10	128.315
C4	C5	H10	125.657		C4	C6	O7	122.826
C4	C6	H11	114.991		C5	C3	H9	127.567
C5	C4	C6	132.766		O7	C6	H11	122.183

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability