All results from a given calculation for C₅H₄O₂ (furfural)

Energy calculated at MP3=FULL/6-31G*

	hartrees
Energy at 0K	-342.377805
Energy at 298.15K	-342.382603
HF Energy	-341.351742
Nuclear repulsion energy	271.802008

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=FULL/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'	3348	3142	0.25
2	A'	3324	3119	0.10
3	A'	3310	3106	1.44
4	A'	3031	2844	85.07
5	A'	1871	1755	212.39
6	A'	1677	1574	5.05
7	A'	1578	1481	40.78
8	A'	1489	1397	25.64
9	A'	1448	1358	3.62
10	A'	1369	1284	23.10
11	A'	1286	1207	11.14
12	A'	1239	1163	24.44
13	A'	1145	1074	4.85
14	A'	1073	1007	32.63
15	A'	981	920	21.19
16	A'	917	861	8.56
17	A'	782	733	66.90
18	A'	512	480	1.46
19	A'	206	193	5.77
20	A"	1013	951	0.01
21	A"	832	781	0.68
22	A"	816	766	9.44
23	A"	776	728	61.22
24	A"	643	603	8.42
25	A"	589	553	3.18
26	A"	277	260	12.54
27	A"	128	121	2.22

Unscaled Zero Point Vibrational Energy (zpe) 17829.7 cm^-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 16729.6 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 MP3=FULL/6-31G*

A	B	C
0.27233	0.07026	0.05585

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

Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.497	-0.900	0.000
C2	-0.568	-1.731	0.000
C3	-1.741	-1.037	0.000
C4	0.000	0.366	0.000
C5	-1.368	0.345	0.000
C6	0.936	1.495	0.000
O7	2.142	1.390	0.000
H8	-0.342	-2.787	0.000
H9	-2.740	-1.450	0.000
H10	-2.025	1.204	0.000
H11	0.433	2.482	0.000

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3510	2.2426	1.3594	2.2420	2.4346	2.8190	2.0659	3.2832	3.2847	3.3826
C2	1.3510		1.3632	2.1719	2.2246	3.5593	4.1330	1.0803	2.1899	3.2769	4.3305
C3	2.2426	1.3632		2.2358	1.4316	3.6852	4.5791	2.2408	1.0804	2.2589	4.1369
C4	1.3594	2.1719	2.2358		1.3677	1.4672	2.3743	3.1714	3.2865	2.1921	2.1607
C5	2.2420	2.2246	1.4316	1.3677		2.5751	3.6619	3.2959	2.2592	1.0820	2.7948
C6	2.4346	3.5593	3.6852	1.4672	2.5751		1.2102	4.4691	4.7101	2.9761	1.1082
O7	2.8190	4.1330	4.5791	2.3743	3.6619	1.2102		4.8599	5.6475	4.1717	2.0283
H8	2.0659	1.0803	2.2408	3.1714	3.2959	4.4691	4.8599		2.7453	4.3318	5.3264
H9	3.2832	2.1899	1.0804	3.2865	2.2592	4.7101	5.6475	2.7453		2.7482	5.0526
H10	3.2847	3.2769	2.2589	2.1921	1.0820	2.9761	4.1717	4.3318	2.7482		2.7711
H11	3.3826	4.3305	4.1369	2.1607	2.7948	1.1082	2.0283	5.3264	5.0526	2.7711

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	111.431		O1	C2	H8	115.913
O1	C4	C5	110.594		O1	C4	C6	118.883
C2	O1	C4	106.516		C2	C3	C5	105.471
C2	C3	H9	126.938		C3	C2	H8	132.656
C3	C5	C4	105.987		C3	C5	H10	127.427
C4	C5	H10	126.586		C4	C6	O7	124.671
C4	C6	H11	113.331		C5	C3	H9	127.590
C5	C4	C6	130.523		O7	C6	H11	121.998

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP3=FULL/6-31G*

	hartrees
Energy at 0K	-342.379745
Energy at 298.15K	-342.384522
HF Energy	-341.353887
Nuclear repulsion energy	270.943278

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=FULL/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'	3349	3143	0.32
2	A'	3331	3125	0.48
3	A'	3317	3113	0.82
4	A'	3053	2864	78.02
5	A'	1866	1750	180.97
6	A'	1686	1582	37.32
7	A'	1574	1477	73.35
8	A'	1498	1405	5.90
9	A'	1443	1354	13.10
10	A'	1318	1237	8.78
11	A'	1301	1221	29.14
12	A'	1221	1145	17.79
13	A'	1147	1077	14.93
14	A'	1067	1001	30.56
15	A'	996	935	12.08
16	A'	916	860	6.25
17	A'	773	725	76.18
18	A'	507	476	1.28
19	A'	207	194	7.31
20	A"	1021	958	0.01
21	A"	835	783	1.61
22	A"	829	778	13.68
23	A"	771	723	55.29
24	A"	636	597	9.18
25	A"	586	550	3.53
26	A"	240	225	13.41
27	A"	150	141	4.93

Unscaled Zero Point Vibrational Energy (zpe) 17817.4 cm^-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 16718.1 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=FULL/6-31G*

A	B	C
0.27396	0.06848	0.05479

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

Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.253	-0.258	0.000
C2	1.091	-1.601	0.000
C3	-0.230	-1.938	0.000
C4	0.000	0.282	0.000
C5	-0.948	-0.701	0.000
C6	-0.091	1.747	0.000
O7	-1.147	2.341	0.000
H8	1.998	-2.188	0.000
H9	-0.642	-2.937	0.000
H10	-2.019	-0.550	0.000
H11	0.883	2.272	0.000

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3523	2.2407	1.3645	2.2452	2.4143	3.5381	2.0683	3.2813	3.2846	2.5576
C2	1.3523		1.3635	2.1766	2.2295	3.5508	4.5334	1.0802	2.1884	3.2829	3.8789
C3	2.2407	1.3635		2.2324	1.4312	3.6882	4.3769	2.2420	1.0806	2.2647	4.3553
C4	1.3645	2.1766	2.2324		1.3657	1.4678	2.3570	3.1770	3.2829	2.1835	2.1773
C5	2.2452	2.2295	1.4312	1.3657		2.5935	3.0484	3.3006	2.2577	1.0810	3.4918
C6	2.4143	3.5508	3.6882	1.4678	2.5935		1.2116	4.4552	4.7168	2.9986	1.1069
O7	3.5381	4.5334	4.3769	2.3570	3.0484	1.2116		5.5141	5.3028	3.0196	2.0315
H8	2.0683	1.0802	2.2420	3.1770	3.3006	4.4552	5.5141		2.7444	4.3382	4.5973
H9	3.2813	2.1884	1.0806	3.2829	2.2577	4.7168	5.3028	2.7444		2.7563	5.4283
H10	3.2846	3.2829	2.2647	2.1835	1.0810	2.9986	3.0196	4.3382	2.7563		4.0479
H11	2.5576	3.8789	4.3553	2.1773	3.4918	1.1069	2.0315	4.5973	5.4283	4.0479

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	111.189		O1	C2	H8	116.034
O1	C4	C5	110.639		O1	C4	C6	116.899
C2	O1	C4	106.475		C2	C3	C5	105.810
C2	C3	H9	126.734		C3	C2	H8	132.777
C3	C5	C4	105.887		C3	C5	H10	128.157
C4	C5	H10	125.956		C4	C6	O7	122.922
C4	C6	H11	114.765		C5	C3	H9	127.457
C5	C4	C6	132.463		O7	C6	H11	122.313

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability