All results from a given calculation for C₅H₄O₂ (furfural)

Energy calculated at QCISD/3-21G

	hartrees
Energy at 0K	-340.151259
Energy at 298.15K	-340.155983
Nuclear repulsion energy	266.276165

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 QCISD/3-21G

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'	3287	3186	0.20
2	A'	3252	3152	0.31
3	A'	3236	3136	1.42
4	A'	2922	2832	98.99
5	A'	1668	1617	113.69
6	A'	1585	1537	1.81
7	A'	1492	1446	24.67
8	A'	1443	1398	9.60
9	A'	1394	1351	12.70
10	A'	1272	1233	2.96
11	A'	1233	1195	34.67
12	A'	1174	1138	10.28
13	A'	1045	1013	10.42
14	A'	1027	995	14.87
15	A'	919	890	2.90
16	A'	902	874	25.00
17	A'	737	714	64.00
18	A'	485	470	1.08
19	A'	190	184	3.04
20	A"	1030	998	0.12
21	A"	854	828	0.83
22	A"	827	802	10.01
23	A"	764	741	68.13
24	A"	638	619	2.97
25	A"	599	580	8.69
26	A"	277	268	14.09
27	A"	132	128	0.77

Unscaled Zero Point Vibrational Energy (zpe) 17190.9 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 16661.4 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 QCISD/3-21G

A	B	C
0.26335	0.06705	0.05344

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

Geometric Data calculated at QCISD/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.536	-0.930	0.000
C2	-0.577	-1.800	0.000
C3	-1.745	-1.083	0.000
C4	0.000	0.378	0.000
C5	-1.372	0.325	0.000
C6	0.908	1.538	0.000
O7	2.152	1.495	0.000
H8	-0.345	-2.854	0.000
H9	-2.748	-1.486	0.000
H10	-2.046	1.173	0.000
H11	0.347	2.494	0.000

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.4135	2.2861	1.4134	2.2838	2.4951	2.9132	2.1169	3.3315	3.3303	3.4285
C2	1.4135		1.3699	2.2531	2.2687	3.6530	4.2781	1.0797	2.1935	3.3159	4.3919
C3	2.2861	1.3699		2.2752	1.4564	3.7282	4.6716	2.2577	1.0817	2.2758	4.1431
C4	1.4134	2.2531	2.2752		1.3726	1.4727	2.4244	3.2506	3.3206	2.1951	2.1440
C5	2.2838	2.2687	1.4564	1.3726		2.5815	3.7124	3.3412	2.2750	1.0834	2.7670
C6	2.4951	3.6530	3.7282	1.4727	2.5815		1.2451	4.5672	4.7441	2.9759	1.1079
O7	2.9132	4.2781	4.6716	2.4244	3.7124	1.2451		5.0148	5.7354	4.2102	2.0627
H8	2.1169	1.0797	2.2577	3.2506	3.3412	4.5672	5.0148		2.7655	4.3719	5.3926
H9	3.3315	2.1935	1.0817	3.3206	2.2750	4.7441	5.7354	2.7655		2.7502	5.0417
H10	3.3303	3.3159	2.2758	2.1951	1.0834	2.9759	4.2102	4.3719	2.7502		2.7334
H11	3.4285	4.3919	4.1431	2.1440	2.7670	1.1079	2.0627	5.3926	5.0417	2.7334

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	110.429		O1	C2	H8	115.573
O1	C4	C5	110.109		O1	C4	C6	119.649
C2	O1	C4	105.690		C2	C3	C5	106.737
C2	C3	H9	126.538		C3	C2	H8	133.998
C3	C5	C4	107.036		C3	C5	H10	126.663
C4	C5	H10	126.301		C4	C6	O7	126.056
C4	C6	H11	111.585		C5	C3	H9	126.726
C5	C4	C6	130.242		O7	C6	H11	122.358

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/3-21G

	hartrees
Energy at 0K	-340.154885
Energy at 298.15K	-340.159612
Nuclear repulsion energy	265.826231

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 QCISD/3-21G

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'	3286	3185	0.33
2	A'	3257	3157	0.27
3	A'	3244	3144	0.94
4	A'	2968	2877	89.74
5	A'	1660	1609	69.29
6	A'	1601	1552	43.07
7	A'	1491	1445	53.09
8	A'	1438	1394	1.58
9	A'	1384	1342	8.78
10	A'	1266	1227	28.65
11	A'	1208	1171	16.57
12	A'	1171	1135	10.62
13	A'	1040	1008	7.22
14	A'	1018	986	12.88
15	A'	932	903	12.14
16	A'	910	882	6.04
17	A'	751	728	75.32
18	A'	477	462	0.98
19	A'	183	177	6.11
20	A"	1040	1008	0.14
21	A"	855	828	0.60
22	A"	842	816	11.98
23	A"	762	739	64.43
24	A"	633	614	1.05
25	A"	599	581	13.20
26	A"	259	251	17.50
27	A"	152	148	2.29

Unscaled Zero Point Vibrational Energy (zpe) 17213.6 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 16683.4 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 QCISD/3-21G

A	B	C
0.26604	0.06572	0.05270

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

Geometric Data calculated at QCISD/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.302	-0.253	0.000
C2	1.118	-1.656	0.000
C3	-0.218	-1.961	0.000
C4	0.000	0.300	0.000
C5	-0.941	-0.695	0.000
C6	-0.118	1.766	0.000
O7	-1.209	2.371	0.000
H8	2.022	-2.246	0.000
H9	-0.650	-2.953	0.000
H10	-2.014	-0.552	0.000
H11	0.858	2.283	0.000

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.4153	2.2864	1.4147	2.2861	2.4688	3.6325	2.1190	3.3315	3.3291	2.5748
C2	1.4153		1.3703	2.2533	2.2719	3.6390	4.6516	1.0797	2.1923	3.3206	3.9480
C3	2.2864	1.3703		2.2713	1.4571	3.7283	4.4438	2.2588	1.0818	2.2823	4.3780
C4	1.4147	2.2533	2.2713		1.3698	1.4709	2.3984	3.2515	3.3170	2.1863	2.1605
C5	2.2861	2.2719	1.4571	1.3698		2.5955	3.0784	3.3444	2.2757	1.0824	3.4794
C6	2.4688	3.6390	3.7283	1.4709	2.5955		1.2477	4.5475	4.7487	2.9941	1.1043
O7	3.6325	4.6516	4.4438	2.3984	3.0784	1.2477		5.6358	5.3530	3.0313	2.0691
H8	2.1190	1.0797	2.2588	3.2515	3.3444	4.5475	5.6358		2.7645	4.3773	4.6763
H9	3.3315	2.1923	1.0818	3.3170	2.2757	4.7487	5.3530	2.7645		2.7611	5.4484
H10	3.3291	3.3206	2.2823	2.1863	1.0824	2.9941	3.0313	4.3773	2.7611		4.0348
H11	2.5748	3.9480	4.3780	2.1605	3.4794	1.1043	2.0691	4.6763	5.4484	4.0348

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	110.314		O1	C2	H8	115.609
O1	C4	C5	110.362		O1	C4	C6	117.628
C2	O1	C4	105.537		C2	C3	C5	106.897
C2	C3	H9	126.368		C3	C2	H8	134.077
C3	C5	C4	106.889		C3	C5	H10	127.370
C4	C5	H10	125.741		C4	C6	O7	123.610
C4	C6	H11	113.295		C5	C3	H9	126.735
C5	C4	C6	132.010		O7	C6	H11	123.095

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability