All results from a given calculation for C₅H₄O₂ (furfural)

Energy calculated at QCISD/6-31G**

	hartrees
Energy at 0K	-342.398376
Energy at 298.15K	-342.403151
Nuclear repulsion energy	270.955800

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/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'	3358	3161	0.81
2	A'	3335	3140	0.38
3	A'	3321	3127	2.08
4	A'	3019	2842	102.03
5	A'	1808	1702	238.38
6	A'	1667	1569	4.22
7	A'	1568	1476	43.24
8	A'	1472	1386	24.25
9	A'	1438	1354	3.45
10	A'	1339	1261	33.31
11	A'	1278	1204	9.95
12	A'	1221	1149	18.25
13	A'	1130	1064	3.37
14	A'	1065	1003	33.12
15	A'	963	906	21.66
16	A'	904	851	9.13
17	A'	770	725	64.57
18	A'	504	474	1.22
19	A'	203	191	5.56
20	A"	1005	946	0.14
21	A"	847	797	0.07
22	A"	834	785	8.03
23	A"	779	734	52.60
24	A"	629	592	7.33
25	A"	583	549	3.34
26	A"	273	257	11.82
27	A"	125	118	1.99

Unscaled Zero Point Vibrational Energy (zpe) 17717.6 cm^-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 16679.4 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/6-31G**

A	B	C
0.27084	0.06978	0.05548

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.491	-0.905	0.000
C2	-0.590	-1.731	0.000
C3	-1.754	-1.021	0.000
C4	0.000	0.373	0.000
C5	-1.367	0.358	0.000
C6	0.950	1.490	0.000
O7	2.164	1.367	0.000
H8	-0.372	-2.784	0.000
H9	-2.752	-1.425	0.000
H10	-2.014	1.220	0.000
H11	0.464	2.481	0.000

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3608	2.2484	1.3697	2.2472	2.4385	2.8210	2.0683	3.2846	3.2851	3.3865
C2	1.3608		1.3629	2.1853	2.2283	3.5699	4.1448	1.0758	2.1831	3.2763	4.3420
C3	2.2484	1.3629		2.2408	1.4320	3.6901	4.5883	2.2398	1.0764	2.2565	4.1458
C4	1.3697	2.1853	2.2408		1.3676	1.4659	2.3811	3.1796	3.2872	2.1844	2.1584
C5	2.2472	2.2283	1.4320	1.3676		2.5792	3.6728	3.2957	2.2569	1.0778	2.8044
C6	2.4385	3.5699	3.6901	1.4659	2.5792		1.2204	4.4741	4.7115	2.9757	1.1040
O7	2.8210	4.1448	4.5883	2.3811	3.6728	1.2204		4.8645	5.6531	4.1802	2.0328
H8	2.0683	1.0758	2.2398	3.1796	3.2957	4.4741	4.8645		2.7403	4.3278	5.3316
H9	3.2846	2.1831	1.0764	3.2872	2.2569	4.7115	5.6531	2.7403		2.7462	5.0596
H10	3.2851	3.2763	2.2565	2.1844	1.0778	2.9757	4.1802	4.3278	2.7462		2.7801
H11	3.3865	4.3420	4.1458	2.1584	2.8044	1.1040	2.0328	5.3316	5.0596	2.7801

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	111.276		O1	C2	H8	115.677
O1	C4	C5	110.367		O1	C4	C6	118.584
C2	O1	C4	106.328		C2	C3	C5	105.713
C2	C3	H9	126.610		C3	C2	H8	133.047
C3	C5	C4	106.316		C3	C5	H10	127.511
C4	C5	H10	126.173		C4	C6	O7	124.590
C4	C6	H11	113.506		C5	C3	H9	127.676
C5	C4	C6	131.049		O7	C6	H11	121.905

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/6-31G**

	hartrees
Energy at 0K	-342.400353
Energy at 298.15K	-342.405108
Nuclear repulsion energy	270.054666

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/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'	3358	3161	0.97
2	A'	3343	3147	0.01
3	A'	3328	3133	1.30
4	A'	3044	2865	92.81
5	A'	1798	1693	190.88
6	A'	1678	1580	48.21
7	A'	1563	1472	85.15
8	A'	1480	1393	4.14
9	A'	1435	1351	11.81
10	A'	1294	1218	28.22
11	A'	1281	1206	8.14
12	A'	1206	1136	15.14
13	A'	1130	1064	12.90
14	A'	1057	995	30.28
15	A'	980	923	13.98
16	A'	903	850	6.24
17	A'	764	719	75.39
18	A'	497	468	1.01
19	A'	203	191	6.80
20	A"	1013	954	0.28
21	A"	853	803	2.92
22	A"	841	792	7.42
23	A"	776	731	49.42
24	A"	623	586	8.25
25	A"	580	546	3.84
26	A"	235	221	12.78
27	A"	148	140	4.33

Unscaled Zero Point Vibrational Energy (zpe) 17705.4 cm^-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 16667.9 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 QCISD/6-31G**

A	B	C
0.27267	0.06793	0.05438

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.259	-0.267	0.000
C2	1.084	-1.618	0.000
C3	-0.241	-1.939	0.000
C4	0.000	0.286	0.000
C5	-0.951	-0.695	0.000
C6	-0.081	1.750	0.000
O7	-1.143	2.355	0.000
H8	1.984	-2.207	0.000
H9	-0.658	-2.931	0.000
H10	-2.015	-0.535	0.000
H11	0.892	2.268	0.000

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3620	2.2462	1.3748	2.2505	2.4208	3.5553	2.0709	3.2822	3.2851	2.5615
C2	1.3620		1.3633	2.1902	2.2337	3.5627	4.5536	1.0758	2.1814	3.2826	3.8905
C3	2.2462	1.3633		2.2375	1.4317	3.6918	4.3870	2.2411	1.0765	2.2621	4.3569
C4	1.3748	2.1902	2.2375		1.3658	1.4660	2.3635	3.1856	3.2837	2.1760	2.1739
C5	2.2505	2.2337	1.4317	1.3658		2.5948	3.0557	3.3009	2.2556	1.0766	3.4894
C6	2.4208	3.5627	3.6918	1.4660	2.5948		1.2224	4.4625	4.7165	2.9938	1.1022
O7	3.5553	4.5536	4.3870	2.3635	3.0557	1.2224		5.5300	5.3083	3.0186	2.0365
H8	2.0709	1.0758	2.2411	3.1856	3.3009	4.4625	5.5300		2.7390	4.3344	4.6063
H9	3.2822	2.1814	1.0765	3.2837	2.2556	4.7165	5.3083	2.7390		2.7543	5.4257
H10	3.2851	3.2826	2.2621	2.1760	1.0766	2.9938	3.0186	4.3344	2.7543		4.0386
H11	2.5615	3.8905	4.3569	2.1739	3.4894	1.1022	2.0365	4.6063	5.4257	4.0386

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	111.014		O1	C2	H8	115.820
O1	C4	C5	110.402		O1	C4	C6	116.851
C2	O1	C4	106.312		C2	C3	C5	106.072
C2	C3	H9	126.377		C3	C2	H8	133.166
C3	C5	C4	106.199		C3	C5	H10	128.241
C4	C5	H10	125.560		C4	C6	O7	122.820
C4	C6	H11	114.923		C5	C3	H9	127.550
C5	C4	C6	132.747		O7	C6	H11	122.256

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability