All results from a given calculation for C₅H₄O₂ (furfural)

Energy calculated at QCISD/6-311G*

	hartrees
Energy at 0K	-342.498415
Energy at 298.15K	-342.503192
Nuclear repulsion energy	271.020950

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/6-311G*

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'	3290	3150	0.95
2	A'	3266	3127	0.33
3	A'	3254	3115	2.29
4	A'	2955	2829	104.29
5	A'	1803	1726	252.51
6	A'	1640	1570	5.59
7	A'	1544	1478	41.53
8	A'	1450	1388	27.93
9	A'	1415	1355	4.16
10	A'	1322	1265	33.34
11	A'	1257	1203	8.50
12	A'	1208	1157	23.08
13	A'	1117	1069	5.46
14	A'	1047	1003	37.08
15	A'	960	919	19.22
16	A'	903	865	8.77
17	A'	770	738	67.39
18	A'	501	480	1.14
19	A'	202	194	5.41
20	A"	1012	969	0.00
21	A"	825	790	0.29
22	A"	817	782	12.71
23	A"	766	733	66.50
24	A"	641	614	4.91
25	A"	586	561	6.62
26	A"	279	267	14.34
27	A"	128	123	1.65

Unscaled Zero Point Vibrational Energy (zpe) 17478.6 cm^-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 16734.1 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 QCISD/6-311G*

A	B	C
0.27134	0.06967	0.05543

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

Geometric Data calculated at QCISD/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.498	-0.903	0.000
C2	-0.571	-1.736	0.000
C3	-1.746	-1.041	0.000
C4	0.000	0.366	0.000
C5	-1.369	0.345	0.000
C6	0.939	1.499	0.000
O7	2.146	1.397	0.000
H8	-0.338	-2.793	0.000
H9	-2.745	-1.457	0.000
H10	-2.024	1.209	0.000
H11	0.438	2.490	0.000

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3553	2.2478	1.3630	2.2458	2.4417	2.8292	2.0664	3.2895	3.2890	3.3930
C2	1.3553		1.3653	2.1783	2.2294	3.5700	4.1469	1.0816	2.1915	3.2838	4.3446
C3	2.2478	1.3653		2.2420	1.4363	3.6956	4.5919	2.2472	1.0822	2.2665	4.1512
C4	1.3630	2.1783	2.2420		1.3693	1.4715	2.3805	3.1765	3.2949	2.1923	2.1684
C5	2.2458	2.2294	1.4363	1.3693		2.5805	3.6688	3.3029	2.2673	1.0835	2.8043
C6	2.4417	3.5700	3.6956	1.4715	2.5805		1.2106	4.4773	4.7231	2.9772	1.1105
O7	2.8292	4.1469	4.5919	2.3805	3.6688	1.2106		4.8705	5.6622	4.1737	2.0272
H8	2.0664	1.0816	2.2472	3.1765	3.3029	4.4773	4.8705		2.7521	4.3418	5.3389
H9	3.2895	2.1915	1.0822	3.2949	2.2673	4.7231	5.6622	2.7521		2.7615	5.0701
H10	3.2890	3.2838	2.2665	2.1923	1.0835	2.9772	4.1737	4.3418	2.7615		2.7752
H11	3.3930	4.3446	4.1512	2.1684	2.8043	1.1105	2.0272	5.3389	5.0701	2.7752

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	111.428		O1	C2	H8	115.523
O1	C4	C5	110.560		O1	C4	C6	118.910
C2	O1	C4	106.523		C2	C3	C5	105.426
C2	C3	H9	126.744		C3	C2	H8	133.049
C3	C5	C4	106.062		C3	C5	H10	127.630
C4	C5	H10	126.307		C4	C6	O7	124.851
C4	C6	H11	113.504		C5	C3	H9	127.830
C5	C4	C6	130.529		O7	C6	H11	121.644

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/6-311G*

	hartrees
Energy at 0K	-342.500231
Energy at 298.15K	-342.504983
Nuclear repulsion energy	270.157280

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/6-311G*

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'	3290	3150	1.09
2	A'	3274	3135	0.00
3	A'	3259	3120	1.35
4	A'	2977	2850	95.54
5	A'	1793	1717	206.52
6	A'	1650	1580	49.13
7	A'	1538	1473	80.46
8	A'	1459	1397	5.49
9	A'	1408	1348	12.77
10	A'	1272	1218	26.60
11	A'	1268	1214	8.36
12	A'	1193	1142	19.79
13	A'	1119	1072	16.60
14	A'	1041	997	33.89
15	A'	974	933	10.74
16	A'	903	864	6.39
17	A'	762	730	75.69
18	A'	496	475	0.98
19	A'	205	196	6.79
20	A"	1017	974	0.07
21	A"	830	794	12.01
22	A"	822	787	1.89
23	A"	764	731	64.12
24	A"	630	603	6.09
25	A"	583	558	6.95
26	A"	241	231	14.83
27	A"	149	143	3.62

Unscaled Zero Point Vibrational Energy (zpe) 17459.1 cm^-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 16715.4 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/6-311G*

A	B	C
0.27286	0.06793	0.05439

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

Geometric Data calculated at QCISD/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.257	-0.259	0.000
C2	1.095	-1.606	0.000
C3	-0.228	-1.944	0.000
C4	0.000	0.283	0.000
C5	-0.949	-0.702	0.000
C6	-0.096	1.751	0.000
O7	-1.152	2.347	0.000
H8	2.007	-2.187	0.000
H9	-0.637	-2.946	0.000
H10	-2.020	-0.544	0.000
H11	0.878	2.282	0.000

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3564	2.2457	1.3685	2.2493	2.4231	3.5490	2.0690	3.2872	3.2885	2.5695
C2	1.3564		1.3658	2.1831	2.2347	3.5623	4.5472	1.0815	2.1901	3.2906	3.8943
C3	2.2457	1.3658		2.2384	1.4359	3.6978	4.3897	2.2484	1.0823	2.2735	4.3686
C4	1.3685	2.1831	2.2384		1.3673	1.4718	2.3643	3.1826	3.2911	2.1823	2.1838
C5	2.2493	2.2347	1.4359	1.3673		2.5974	3.0561	3.3079	2.2657	1.0825	3.4988
C6	2.4231	3.5623	3.6978	1.4718	2.5974		1.2126	4.4649	4.7286	2.9950	1.1089
O7	3.5490	4.5472	4.3897	2.3643	3.0561	1.2126		5.5265	5.3185	3.0189	2.0307
H8	2.0690	1.0815	2.2484	3.1826	3.3079	4.4649	5.5265		2.7509	4.3489	4.6100
H9	3.2872	2.1901	1.0823	3.2911	2.2657	4.7286	5.3185	2.7509		2.7714	5.4434
H10	3.2885	3.2906	2.2735	2.1823	1.0825	2.9950	3.0189	4.3489	2.7714		4.0476
H11	2.5695	3.8943	4.3686	2.1838	3.4988	1.1089	2.0307	4.6100	5.4434	4.0476

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	111.174		O1	C2	H8	115.679
O1	C4	C5	110.607		O1	C4	C6	117.060
C2	O1	C4	106.486		C2	C3	C5	105.783
C2	C3	H9	126.535		C3	C2	H8	133.147
C3	C5	C4	105.950		C3	C5	H10	128.501
C4	C5	H10	125.549		C4	C6	O7	123.171
C4	C6	H11	114.868		C5	C3	H9	127.682
C5	C4	C6	132.333		O7	C6	H11	121.961

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability