All results from a given calculation for C₅H₄O₂ (furfural)

Energy calculated at CISD/6-311G*

	hartrees
Energy at 0K	-342.282329
Energy at 298.15K	-342.287367
Nuclear repulsion energy	273.700151

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 CISD/6-311G*

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'	3408	3154	0.78
2	A'	3383	3131	0.18
3	A'	3370	3118	2.55
4	A'	3094	2863	97.12
5	A'	1928	1784	337.12
6	A'	1720	1591	5.49
7	A'	1610	1490	50.68
8	A'	1519	1406	40.22
9	A'	1480	1370	3.85
10	A'	1381	1278	39.37
11	A'	1313	1215	9.33
12	A'	1265	1171	22.40
13	A'	1174	1086	7.52
14	A'	1086	1005	38.96
15	A'	1009	933	22.35
16	A'	944	873	10.66
17	A'	804	744	76.18
18	A'	523	484	1.36
19	A'	212	196	6.54
20	A"	1082	1001	0.03
21	A"	928	859	1.30
22	A"	899	832	8.93
23	A"	826	764	72.61
24	A"	686	635	3.16
25	A"	629	582	9.51
26	A"	298	275	16.60
27	A"	137	127	2.34

Unscaled Zero Point Vibrational Energy (zpe) 18352.8 cm^-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 16981.8 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 CISD/6-311G*

A	B	C
0.27745	0.07083	0.05643

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

Geometric Data calculated at CISD/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.493	-0.894	0.000
C2	-0.555	-1.724	0.000
C3	-1.723	-1.044	0.000
C4	0.000	0.359	0.000
C5	-1.355	0.335	0.000
C6	0.925	1.492	0.000
O7	2.115	1.403	0.000
H8	-0.323	-2.771	0.000
H9	-2.711	-1.463	0.000
H10	-2.008	1.188	0.000
H11	0.422	2.469	0.000

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3367	2.2212	1.3469	2.2194	2.4251	2.8122	2.0466	3.2538	3.2538	3.3639
C2	1.3367		1.3523	2.1564	2.2093	3.5407	4.1120	1.0723	2.1721	3.2547	4.3056
C3	2.2212	1.3523		2.2225	1.4269	3.6671	4.5522	2.2239	1.0727	2.2500	4.1161
C4	1.3469	2.1564	2.2225		1.3556	1.4626	2.3588	3.1473	3.2663	2.1719	2.1513
C5	2.2194	2.2093	1.4269	1.3556		2.5577	3.6315	3.2732	2.2511	1.0740	2.7773
C6	2.4251	3.5407	3.6671	1.4626	2.5577		1.1934	4.4423	4.6854	2.9489	1.0993
O7	2.8122	4.1120	4.5522	2.3588	3.6315	1.1934		4.8339	5.6129	4.1288	2.0016
H8	2.0466	1.0723	2.2239	3.1473	3.2732	4.4423	4.8339		2.7235	4.3030	5.2929
H9	3.2538	2.1721	1.0727	3.2663	2.2511	4.6854	5.6129	2.7235		2.7422	5.0270
H10	3.2538	3.2547	2.2500	2.1719	1.0740	2.9489	4.1288	4.3030	2.7422		2.7464
H11	3.3639	4.3056	4.1161	2.1513	2.7773	1.0993	2.0016	5.2929	5.0270	2.7464

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	111.387		O1	C2	H8	115.903
O1	C4	C5	110.416		O1	C4	C6	119.286
C2	O1	C4	106.941		C2	C3	C5	105.269
C2	C3	H9	126.825		C3	C2	H8	132.709
C3	C5	C4	105.986		C3	C5	H10	127.663
C4	C5	H10	126.351		C4	C6	O7	124.960
C4	C6	H11	113.465		C5	C3	H9	127.906
C5	C4	C6	130.298		O7	C6	H11	121.574

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CISD/6-311G*

	hartrees
Energy at 0K	-342.284060
Energy at 298.15K	-342.289072
Nuclear repulsion energy	272.821982

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 CISD/6-311G*

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'	3408	3154	0.87
2	A'	3391	3138	0.07
3	A'	3376	3124	1.51
4	A'	3112	2879	90.78
5	A'	1920	1777	286.49
6	A'	1729	1600	45.94
7	A'	1603	1483	98.05
8	A'	1530	1415	10.42
9	A'	1472	1362	14.22
10	A'	1332	1232	10.39
11	A'	1325	1226	26.60
12	A'	1246	1153	25.14
13	A'	1177	1089	20.64
14	A'	1081	1000	34.26
15	A'	1022	946	11.53
16	A'	943	872	7.91
17	A'	793	734	89.03
18	A'	519	480	1.29
19	A'	215	199	7.54
20	A"	1088	1007	0.25
21	A"	929	860	2.78
22	A"	908	840	7.69
23	A"	826	764	69.99
24	A"	674	624	3.68
25	A"	629	582	11.51
26	A"	257	238	16.27
27	A"	157	145	5.15

Unscaled Zero Point Vibrational Energy (zpe) 18330.4 cm^-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 16961.1 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 CISD/6-311G*

A	B	C
0.27936	0.06904	0.05536

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

Geometric Data calculated at CISD/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.238	-0.266	0.000
C2	1.078	-1.595	0.000
C3	-0.233	-1.928	0.000
C4	0.000	0.278	0.000
C5	-0.944	-0.692	0.000
C6	-0.089	1.739	0.000
O7	-1.124	2.336	0.000
H8	1.978	-2.177	0.000
H9	-0.640	-2.921	0.000
H10	-2.005	-0.532	0.000
H11	0.879	2.258	0.000

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3381	2.2194	1.3526	2.2231	2.4046	3.5144	2.0492	3.2519	3.2539	2.5493
C2	1.3381		1.3526	2.1612	2.2145	3.5322	4.5055	1.0722	2.1706	3.2612	3.8575
C3	2.2194	1.3526		2.2190	1.4266	3.6705	4.3564	2.2250	1.0729	2.2564	4.3313
C4	1.3526	2.1612	2.2190		1.3536	1.4636	2.3446	3.1533	3.2626	2.1625	2.1659
C5	2.2231	2.2145	1.4266	1.3536		2.5770	3.0329	3.2781	2.2497	1.0730	3.4675
C6	2.4046	3.5322	3.6705	1.4636	2.5770		1.1951	4.4283	4.6926	2.9715	1.0982
O7	3.5144	4.5055	4.3564	2.3446	3.0329	1.1951		5.4765	5.2788	2.9998	2.0052
H8	2.0492	1.0722	2.2250	3.1533	3.2781	4.4283	5.4765		2.7223	4.3097	4.5689
H9	3.2519	2.1706	1.0729	3.2626	2.2497	4.6926	5.2788	2.7223		2.7513	5.3969
H10	3.2539	3.2612	2.2564	2.1625	1.0730	2.9715	2.9998	4.3097	2.7513		4.0126
H11	2.5493	3.8575	4.3313	2.1659	3.4675	1.0982	2.0052	4.5689	5.3969	4.0126

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	111.148		O1	C2	H8	116.033
O1	C4	C5	110.471		O1	C4	C6	117.219
C2	O1	C4	106.879		C2	C3	C5	105.623
C2	C3	H9	126.616		C3	C2	H8	132.820
C3	C5	C4	105.879		C3	C5	H10	128.476
C4	C5	H10	125.645		C4	C6	O7	123.418
C4	C6	H11	114.697		C5	C3	H9	127.762
C5	C4	C6	132.310		O7	C6	H11	121.885

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability