All results from a given calculation for C₅H₄O₂ (furfural)

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-342.348168
Energy at 298.15K	-342.352942
Nuclear repulsion energy	271.547275

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 MP3/6-31G*

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'	3347	3142	0.25
2	A'	3323	3119	0.11
3	A'	3308	3105	1.47
4	A'	3032	2845	84.84
5	A'	1866	1752	211.67
6	A'	1675	1572	5.07
7	A'	1576	1480	40.61
8	A'	1487	1395	25.39
9	A'	1446	1358	3.73
10	A'	1366	1282	23.38
11	A'	1284	1205	10.91
12	A'	1237	1161	24.72
13	A'	1143	1073	4.76
14	A'	1072	1006	32.59
15	A'	979	919	21.28
16	A'	915	859	8.51
17	A'	780	732	66.93
18	A'	511	480	1.46
19	A'	206	194	5.76
20	A"	1008	946	0.00
21	A"	824	774	1.06
22	A"	810	760	9.33
23	A"	771	724	60.69
24	A"	636	597	9.31
25	A"	584	548	2.72
26	A"	273	256	12.51
27	A"	126	119	2.21

Unscaled Zero Point Vibrational Energy (zpe) 17792.4 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 16699.9 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 MP3/6-31G*

A	B	C
0.27176	0.07014	0.05575

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

Geometric Data calculated at MP3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.494	-0.898	0.000
C2	-0.577	-1.731	0.000
C3	-1.744	-1.029	0.000
C4	0.000	0.371	0.000
C5	-1.368	0.350	0.000
C6	0.941	1.493	0.000
O7	2.149	1.374	0.000
H8	-0.349	-2.786	0.000
H9	-2.743	-1.440	0.000
H10	-2.022	1.211	0.000
H11	0.457	2.487	0.000

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3567	2.2422	1.3622	2.2416	2.4323	2.8103	2.0675	3.2824	3.2836	3.3856
C2	1.3567		1.3621	2.1798	2.2262	3.5631	4.1311	1.0794	2.1857	3.2778	4.3430
C3	2.2422	1.3621		2.2366	1.4295	3.6835	4.5745	2.2436	1.0803	2.2571	4.1483
C4	1.3622	2.1798	2.2366		1.3679	1.4639	2.3709	3.1764	3.2872	2.1898	2.1648
C5	2.2416	2.2262	1.4295	1.3679		2.5759	3.6623	3.2974	2.2576	1.0815	2.8101
C6	2.4323	3.5631	3.6835	1.4639	2.5759		1.2137	4.4689	4.7089	2.9766	1.1060
O7	2.8103	4.1311	4.5745	2.3709	3.6623	1.2137		4.8517	5.6432	4.1742	2.0254
H8	2.0675	1.0794	2.2436	3.1764	3.2974	4.4689	4.8517		2.7465	4.3331	5.3344
H9	3.2824	2.1857	1.0803	3.2872	2.2576	4.7089	5.6432	2.7465		2.7473	5.0660
H10	3.2836	3.2778	2.2571	2.1898	1.0815	2.9766	4.1742	4.3331	2.7473		2.7886
H11	3.3856	4.3430	4.1483	2.1648	2.8101	1.1060	2.0254	5.3344	5.0660	2.7886

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	111.116		O1	C2	H8	115.677
O1	C4	C5	110.387		O1	C4	C6	118.734
C2	O1	C4	106.592		C2	C3	C5	105.750
C2	C3	H9	126.608		C3	C2	H8	133.207
C3	C5	C4	106.154		C3	C5	H10	127.477
C4	C5	H10	126.368		C4	C6	O7	124.356
C4	C6	H11	114.058		C5	C3	H9	127.641
C5	C4	C6	130.879		O7	C6	H11	121.586

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-342.350134
Energy at 298.15K	-342.354887
Nuclear repulsion energy	270.660446

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 MP3/6-31G*

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'	3347	3142	0.33
2	A'	3329	3125	0.46
3	A'	3316	3112	0.84
4	A'	3053	2865	77.80
5	A'	1861	1747	180.14
6	A'	1683	1580	37.67
7	A'	1572	1475	73.12
8	A'	1495	1404	6.11
9	A'	1440	1352	12.79
10	A'	1315	1234	9.11
11	A'	1298	1219	28.97
12	A'	1219	1144	18.07
13	A'	1145	1075	14.73
14	A'	1065	1000	30.36
15	A'	995	934	12.37
16	A'	915	858	6.22
17	A'	772	724	76.31
18	A'	506	475	1.24
19	A'	207	194	7.31
20	A"	1016	954	0.01
21	A"	827	776	2.54
22	A"	823	772	13.22
23	A"	766	719	54.79
24	A"	631	592	10.02
25	A"	580	545	2.93
26	A"	235	221	13.32
27	A"	149	140	5.01

Unscaled Zero Point Vibrational Energy (zpe) 17779.8 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 16688.1 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 MP3/6-31G*

A	B	C
0.27350	0.06832	0.05467

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

Geometric Data calculated at MP3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.253	-0.261	0.000
C2	1.088	-1.609	0.000
C3	-0.235	-1.936	0.000
C4	0.000	0.285	0.000
C5	-0.949	-0.698	0.000
C6	-0.085	1.747	0.000
O7	-1.145	2.342	0.000
H8	1.996	-2.193	0.000
H9	-0.648	-2.934	0.000
H10	-2.018	-0.542	0.000
H11	0.883	2.278	0.000

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3580	2.2402	1.3670	2.2450	2.4130	3.5392	2.0702	3.2803	3.2832	2.5652
C2	1.3580		1.3627	2.1843	2.2314	3.5549	4.5383	1.0793	2.1843	3.2844	3.8918
C3	2.2402	1.3627		2.2330	1.4290	3.6854	4.3734	2.2450	1.0805	2.2634	4.3589
C4	1.3670	2.1843	2.2330		1.3661	1.4642	2.3541	3.1820	3.2834	2.1807	2.1795
C5	2.2450	2.2314	1.4290	1.3661		2.5926	3.0462	3.3023	2.2559	1.0805	3.4942
C6	2.4130	3.5549	3.6854	1.4642	2.5926		1.2153	4.4559	4.7142	2.9954	1.1045
O7	3.5392	4.5383	4.3734	2.3541	3.0462	1.2153		5.5165	5.2991	3.0131	2.0291
H8	2.0702	1.0793	2.2450	3.1820	3.3023	4.4559	5.5165		2.7456	4.3400	4.6072
H9	3.2803	2.1843	1.0805	3.2834	2.2559	4.7142	5.2991	2.7456		2.7563	5.4316
H10	3.2832	3.2844	2.2634	2.1807	1.0805	2.9954	3.0131	4.3400	2.7563		4.0454
H11	2.5652	3.8918	4.3589	2.1795	3.4942	1.1045	2.0291	4.6072	5.4316	4.0454

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	110.853		O1	C2	H8	115.818
O1	C4	C5	110.449		O1	C4	C6	116.875
C2	O1	C4	106.559		C2	C3	C5	106.108
C2	C3	H9	126.390		C3	C2	H8	133.329
C3	C5	C4	106.030		C3	C5	H10	128.289
C4	C5	H10	125.681		C4	C6	O7	122.669
C4	C6	H11	115.385		C5	C3	H9	127.502
C5	C4	C6	132.676		O7	C6	H11	121.947

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability