All results from a given calculation for C₅H₄O₂ (furfural)

Energy calculated at CISD/6-31G*

	hartrees
Energy at 0K	-342.163390
Energy at 298.15K	-342.168392
Nuclear repulsion energy	273.350408

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/6-31G*

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'	3429	3175	0.42
2	A'	3402	3150	0.19
3	A'	3388	3136	1.90
4	A'	3117	2886	90.75
5	A'	1930	1787	312.93
6	A'	1738	1609	4.60
7	A'	1623	1503	52.95
8	A'	1530	1417	37.74
9	A'	1489	1378	3.49
10	A'	1394	1291	39.06
11	A'	1324	1226	10.29
12	A'	1274	1180	19.43
13	A'	1183	1095	6.03
14	A'	1098	1017	36.84
15	A'	1011	936	24.37
16	A'	943	873	11.02
17	A'	803	743	74.33
18	A'	525	486	1.50
19	A'	212	196	6.69
20	A"	1072	992	0.10
21	A"	929	860	0.91
22	A"	900	833	7.09
23	A"	831	770	63.10
24	A"	674	624	5.76
25	A"	628	582	7.29
26	A"	290	269	14.61
27	A"	135	125	2.74

Unscaled Zero Point Vibrational Energy (zpe) 18437.2 cm^-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 17069.2 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/6-31G*

A	B	C
0.27629	0.07083	0.05638

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

Geometric Data calculated at CISD/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.487	-0.896	0.000
C2	-0.571	-1.721	0.000
C3	-1.732	-1.028	0.000
C4	0.000	0.366	0.000
C5	-1.356	0.346	0.000
C6	0.936	1.486	0.000
O7	2.134	1.376	0.000
H8	-0.348	-2.770	0.000
H9	-2.725	-1.437	0.000
H10	-2.006	1.202	0.000
H11	0.448	2.470	0.000

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3419	2.2231	1.3528	2.2221	2.4234	2.8058	2.0515	3.2571	3.2582	3.3660
C2	1.3419		1.3517	2.1635	2.2103	3.5428	4.1117	1.0729	2.1718	3.2556	4.3126
C3	2.2231	1.3517		2.2232	1.4243	3.6653	4.5522	2.2251	1.0736	2.2466	4.1213
C4	1.3528	2.1635	2.2232		1.3557	1.4591	2.3607	3.1552	3.2672	2.1729	2.1509
C5	2.2221	2.2103	1.4243	1.3557		2.5592	3.6382	3.2747	2.2479	1.0750	2.7863
C6	2.4234	3.5428	3.6653	1.4591	2.5592		1.2029	4.4448	4.6841	2.9551	1.0986
O7	2.8058	4.1117	4.5522	2.3607	3.6382	1.2029		4.8318	5.6140	4.1431	2.0097
H8	2.0515	1.0729	2.2251	3.1552	3.2747	4.4448	4.8318		2.7250	4.3041	5.2998
H9	3.2571	2.1718	1.0736	3.2672	2.2479	4.6841	5.6140	2.7250		2.7353	5.0327
H10	3.2582	3.2556	2.2466	2.1729	1.0750	2.9551	4.1431	4.3041	2.7353		2.7617
H11	3.3660	4.3126	4.1213	2.1509	2.7863	1.0986	2.0097	5.2998	5.0327	2.7617

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	111.246		O1	C2	H8	115.889
O1	C4	C5	110.255		O1	C4	C6	118.994
C2	O1	C4	106.811		C2	C3	C5	105.509
C2	C3	H9	126.759		C3	C2	H8	132.865
C3	C5	C4	106.179		C3	C5	H10	127.468
C4	C5	H10	126.353		C4	C6	O7	124.669
C4	C6	H11	113.731		C5	C3	H9	127.733
C5	C4	C6	130.751		O7	C6	H11	121.600

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CISD/6-31G*

	hartrees
Energy at 0K	-342.165423
Energy at 298.15K	-342.170402
Nuclear repulsion energy	272.446372

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/6-31G*

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'	3429	3174	0.50
2	A'	3410	3157	0.35
3	A'	3396	3144	1.16
4	A'	3139	2906	83.38
5	A'	1922	1779	262.97
6	A'	1748	1618	45.62
7	A'	1617	1497	104.69
8	A'	1538	1424	8.03
9	A'	1485	1374	14.89
10	A'	1342	1243	10.51
11	A'	1336	1237	26.87
12	A'	1255	1162	21.05
13	A'	1185	1097	19.35
14	A'	1092	1011	32.66
15	A'	1027	951	13.64
16	A'	942	872	7.79
17	A'	794	735	88.73
18	A'	519	481	1.43
19	A'	214	198	7.65
20	A"	1081	1000	0.31
21	A"	933	864	2.35
22	A"	909	842	6.76
23	A"	831	770	59.98
24	A"	666	617	6.52
25	A"	627	581	8.89
26	A"	251	232	14.92
27	A"	157	145	6.03

Unscaled Zero Point Vibrational Energy (zpe) 18421.5 cm^-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 17054.6 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/6-31G*

A	B	C
0.27839	0.06897	0.05527

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

Geometric Data calculated at CISD/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.242	-0.269	0.000
C2	1.075	-1.602	0.000
C3	-0.238	-1.926	0.000
C4	0.000	0.281	0.000
C5	-0.944	-0.689	0.000
C6	-0.081	1.739	0.000
O7	-1.126	2.338	0.000
H8	1.973	-2.188	0.000
H9	-0.651	-2.917	0.000
H10	-2.006	-0.530	0.000
H11	0.886	2.257	0.000

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3434	2.2215	1.3582	2.2259	2.4042	3.5218	2.0542	3.2552	3.2584	2.5510
C2	1.3434		1.3519	2.1681	2.2155	3.5348	4.5130	1.0728	2.1701	3.2619	3.8637
C3	2.2215	1.3519		2.2198	1.4241	3.6678	4.3556	2.2262	1.0738	2.2528	4.3314
C4	1.3582	2.1681	2.2198		1.3538	1.4597	2.3450	3.1609	3.2636	2.1639	2.1655
C5	2.2259	2.2155	1.4241	1.3538		2.5766	3.0328	3.2796	2.2466	1.0739	3.4684
C6	2.4042	3.5348	3.6678	1.4597	2.5766		1.2048	4.4318	4.6902	2.9753	1.0972
O7	3.5218	4.5130	4.3556	2.3450	3.0328	1.2048		5.4858	5.2763	3.0002	2.0136
H8	2.0542	1.0728	2.2262	3.1609	3.2796	4.4318	5.4858		2.7236	4.3107	4.5767
H9	3.2552	2.1701	1.0738	3.2636	2.2466	4.6902	5.2763	2.7236		2.7442	5.3975
H10	3.2584	3.2619	2.2528	2.1639	1.0739	2.9753	3.0002	4.3107	2.7442		4.0165
H11	2.5510	3.8637	4.3314	2.1655	3.4684	1.0972	2.0136	4.5767	5.3975	4.0165

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	111.012		O1	C2	H8	116.010
O1	C4	C5	110.323		O1	C4	C6	117.072
C2	O1	C4	106.743		C2	C3	C5	105.863
C2	C3	H9	126.536		C3	C2	H8	132.978
C3	C5	C4	106.059		C3	C5	H10	128.250
C4	C5	H10	125.691		C4	C6	O7	123.028
C4	C6	H11	115.021		C5	C3	H9	127.601
C5	C4	C6	132.605		O7	C6	H11	121.951

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability