All results from a given calculation for C₅H₄O₂ (furfural)

Energy calculated at CCD/6-31G*

	hartrees
Energy at 0K	-342.351696
Energy at 298.15K	-342.356460
Nuclear repulsion energy	271.318062

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'	3322	3144	0.51
2	A'	3297	3121	0.15
3	A'	3283	3108	1.76
4	A'	3003	2843	87.20
5	A'	1853	1754	189.38
6	A'	1672	1583	4.21
7	A'	1573	1489	36.78
8	A'	1481	1402	20.05
9	A'	1438	1361	4.86
10	A'	1362	1289	20.39
11	A'	1278	1210	11.54
12	A'	1232	1166	27.48
13	A'	1138	1077	4.20
14	A'	1068	1011	30.89
15	A'	974	922	21.22
16	A'	911	863	8.03
17	A'	777	735	66.04
18	A'	508	481	1.47
19	A'	206	195	5.50
20	A"	1005	951	0.00
21	A"	828	784	0.35
22	A"	812	769	10.61
23	A"	770	729	58.57
24	A"	637	603	8.77
25	A"	587	556	3.08
26	A"	271	257	12.18
27	A"	125	118	2.26

Unscaled Zero Point Vibrational Energy (zpe) 17707.2 cm^-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 16759.8 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 CCD/6-31G*

A	B	C
0.27149	0.07001	0.05565

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	-0.587	-1.729	0.000
C3	-1.750	-1.021	0.000
C4	0.000	0.372	0.000
C5	-1.367	0.357	0.000
C6	0.950	1.489	0.000
O7	2.159	1.363	0.000
H8	-0.362	-2.787	0.000
H9	-2.753	-1.428	0.000
H10	-2.019	1.222	0.000
H11	0.470	2.488	0.000

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3587	2.2432	1.3628	2.2422	2.4334	2.8122	2.0704	3.2855	3.2861	3.3888
C2	1.3587		1.3617	2.1811	2.2270	3.5664	4.1352	1.0814	2.1870	3.2804	4.3481
C3	2.2432	1.3617		2.2368	1.4304	3.6868	4.5788	2.2456	1.0823	2.2596	4.1533
C4	1.3628	2.1811	2.2368		1.3671	1.4668	2.3756	3.1793	3.2891	2.1909	2.1686
C5	2.2422	2.2270	1.4304	1.3671		2.5788	3.6665	3.3003	2.2600	1.0835	2.8143
C6	2.4334	3.5664	3.6868	1.4668	2.5788		1.2154	4.4731	4.7141	2.9808	1.1083
O7	2.8122	4.1352	4.5788	2.3756	3.6665	1.2154		4.8561	5.6495	4.1801	2.0290
H8	2.0704	1.0814	2.2456	3.1793	3.3003	4.4731	4.8561		2.7495	4.3379	5.3408
H9	3.2855	2.1870	1.0823	3.2891	2.2600	4.7141	5.6495	2.7495		2.7502	5.0726
H10	3.2861	3.2804	2.2596	2.1909	1.0835	2.9808	4.1801	4.3379	2.7502		2.7929
H11	3.3888	4.3481	4.1533	2.1686	2.8143	1.1083	2.0290	5.3408	5.0726	2.7929

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	111.092		O1	C2	H8	115.629
O1	C4	C5	110.442		O1	C4	C6	118.580
C2	O1	C4	106.531		C2	C3	C5	105.780
C2	C3	H9	126.599		C3	C2	H8	133.280
C3	C5	C4	106.156		C3	C5	H10	127.470
C4	C5	H10	126.374		C4	C6	O7	124.407
C4	C6	H11	114.009		C5	C3	H9	127.621
C5	C4	C6	130.978		O7	C6	H11	121.584

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/6-31G*

	hartrees
Energy at 0K	-342.353691
Energy at 298.15K	-342.358435
HF Energy	-341.353195
Nuclear repulsion energy	270.411242

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'	3322	3144	0.65
2	A'	3304	3128	0.16
3	A'	3291	3115	1.02
4	A'	3025	2863	79.52
5	A'	1848	1749	162.20
6	A'	1682	1592	34.01
7	A'	1571	1487	61.89
8	A'	1487	1408	5.11
9	A'	1433	1357	12.36
10	A'	1312	1242	11.51
11	A'	1292	1223	27.75
12	A'	1214	1149	18.67
13	A'	1140	1079	13.15
14	A'	1061	1004	28.84
15	A'	991	938	13.43
16	A'	911	862	5.65
17	A'	769	727	74.69
18	A'	503	476	1.11
19	A'	206	195	7.17
20	A"	1013	959	0.02
21	A"	832	787	1.03
22	A"	824	780	14.34
23	A"	765	724	53.56
24	A"	631	597	9.50
25	A"	584	553	3.29
26	A"	236	223	12.91
27	A"	146	139	5.18

Unscaled Zero Point Vibrational Energy (zpe) 17695.7 cm^-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 16749.0 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
0.27339	0.06813	0.05454

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	1.248	-0.276	0.000
C2	1.072	-1.622	0.000
C3	-0.255	-1.934	0.000
C4	0.000	0.286	0.000
C5	-0.956	-0.691	0.000
C6	-0.065	1.748	0.000
O7	-1.118	2.361	0.000
H8	1.975	-2.217	0.000
H9	-0.677	-2.930	0.000
H10	-2.025	-0.522	0.000
H11	0.911	2.268	0.000

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3578	2.2375	1.3681	2.2419	2.4123	3.5424	2.0729	3.2791	3.2817	2.5657
C2	1.3578		1.3631	2.1884	2.2312	3.5569	4.5455	1.0813	2.1845	3.2866	3.8933
C3	2.2375	1.3631		2.2339	1.4266	3.6865	4.3806	2.2481	1.0826	2.2641	4.3603
C4	1.3681	2.1884	2.2339		1.3663	1.4638	2.3573	3.1881	3.2866	2.1800	2.1815
C5	2.2419	2.2312	1.4266	1.3663		2.5964	3.0563	3.3042	2.2566	1.0826	3.4984
C6	2.4123	3.5569	3.6865	1.4638	2.5964		1.2181	4.4590	4.7182	2.9987	1.1061
O7	3.5424	4.5455	4.3806	2.3573	3.0563	1.2181		5.5248	5.3097	3.0222	2.0311
H8	2.0729	1.0813	2.2481	3.1881	3.3042	4.4590	5.5248		2.7470	4.3444	4.6091
H9	3.2791	2.1845	1.0826	3.2866	2.2566	4.7182	5.3097	2.7470		2.7598	5.4355
H10	3.2817	3.2866	2.2641	2.1800	1.0826	2.9987	3.0222	4.3444	2.7598		4.0500
H11	2.5657	3.8933	4.3603	2.1815	3.4984	1.1061	2.0311	4.6091	5.4355	4.0500

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	110.639		O1	C2	H8	115.929
O1	C4	C5	110.147		O1	C4	C6	116.784
C2	O1	C4	106.799		C2	C3	C5	106.204
C2	C3	H9	126.181		C3	C2	H8	133.432
C3	C5	C4	106.211		C3	C5	H10	128.401
C4	C5	H10	125.388		C4	C6	O7	122.775
C4	C6	H11	115.475		C5	C3	H9	127.615
C5	C4	C6	133.069		O7	C6	H11	121.750

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability