All results from a given calculation for C₅H₄O₂ (furfural)

Energy calculated at CCD/6-311G*

	hartrees
Energy at 0K	-342.482936
Energy at 298.15K	-342.487745
Nuclear repulsion energy	271.583484

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 CCD/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'	3298	3150	0.82
2	A'	3275	3128	0.12
3	A'	3262	3116	2.20
4	A'	2977	2843	92.73
5	A'	1852	1769	209.55
6	A'	1649	1575	5.07
7	A'	1555	1485	35.76
8	A'	1468	1402	23.47
9	A'	1426	1362	5.00
10	A'	1346	1286	20.63
11	A'	1264	1207	10.75
12	A'	1223	1168	30.33
13	A'	1127	1077	5.83
14	A'	1053	1005	33.12
15	A'	972	928	18.84
16	A'	911	870	7.79
17	A'	778	743	67.67
18	A'	505	483	1.35
19	A'	205	196	5.36
20	A"	1019	973	0.06
21	A"	829	792	0.26
22	A"	813	777	13.54
23	A"	768	733	68.48
24	A"	650	621	5.36
25	A"	591	565	5.69
26	A"	279	266	14.08
27	A"	129	123	1.90

Unscaled Zero Point Vibrational Energy (zpe) 17611.4 cm^-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 16820.6 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 CCD/6-311G*

A	B	C
0.27246	0.06994	0.05566

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

Geometric Data calculated at CCD/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.496	-0.898	0.000
C2	-0.567	-1.734	0.000
C3	-1.742	-1.041	0.000
C4	0.000	0.364	0.000
C5	-1.369	0.344	0.000
C6	0.939	1.498	0.000
O7	2.139	1.394	0.000
H8	-0.332	-2.789	0.000
H9	-2.739	-1.460	0.000
H10	-2.023	1.206	0.000
H11	0.441	2.489	0.000

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3521	2.2423	1.3556	2.2404	2.4361	2.8202	2.0646	3.2834	3.2827	3.3873
C2	1.3521		1.3642	2.1728	2.2273	3.5650	4.1360	1.0811	2.1895	3.2816	4.3413
C3	2.2423	1.3642		2.2374	1.4341	3.6916	4.5815	2.2460	1.0817	2.2650	4.1499
C4	1.3556	2.1728	2.2374		1.3688	1.4721	2.3745	3.1703	3.2903	2.1919	2.1705
C5	2.2404	2.2273	1.4341	1.3688		2.5796	3.6617	3.3003	2.2651	1.0829	2.8063
C6	2.4361	3.5650	3.6916	1.4721	2.5796		1.2051	4.4712	4.7192	2.9761	1.1092
O7	2.8202	4.1360	4.5815	2.3745	3.6617	1.2051		4.8587	5.6516	4.1667	2.0206
H8	2.0646	1.0811	2.2460	3.1703	3.3003	4.4712	4.8587		2.7499	4.3391	5.3344
H9	3.2834	2.1895	1.0817	3.2903	2.2651	4.7192	5.6516	2.7499		2.7607	5.0698
H10	3.2827	3.2816	2.2650	2.1919	1.0829	2.9761	4.1667	4.3391	2.7607		2.7778
H11	3.3873	4.3413	4.1499	2.1705	2.8063	1.1092	2.0206	5.3344	5.0698	2.7778

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	111.272		O1	C2	H8	115.647
O1	C4	C5	110.641		O1	C4	C6	118.922
C2	O1	C4	106.726		C2	C3	C5	105.462
C2	C3	H9	126.680		C3	C2	H8	133.081
C3	C5	C4	105.899		C3	C5	H10	127.735
C4	C5	H10	126.366		C4	C6	O7	124.683
C4	C6	H11	113.724		C5	C3	H9	127.858
C5	C4	C6	130.437		O7	C6	H11	121.593

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/6-311G*

	hartrees
Energy at 0K	-342.484644
Energy at 298.15K	-342.489426
Nuclear repulsion energy	270.713544

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 CCD/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'	3298	3150	0.95
2	A'	3282	3135	0.06
3	A'	3267	3121	1.18
4	A'	2995	2861	85.90
5	A'	1847	1764	181.15
6	A'	1659	1584	34.26
7	A'	1550	1481	59.31
8	A'	1476	1410	7.18
9	A'	1417	1353	11.78
10	A'	1301	1243	9.83
11	A'	1278	1221	27.71
12	A'	1203	1149	21.96
13	A'	1131	1081	15.07
14	A'	1048	1001	30.89
15	A'	985	941	10.59
16	A'	910	869	5.79
17	A'	767	733	74.50
18	A'	502	479	1.07
19	A'	207	198	6.97
20	A"	1023	977	0.00
21	A"	829	791	0.30
22	A"	824	787	16.29
23	A"	764	729	64.44
24	A"	639	611	6.63
25	A"	588	561	5.67
26	A"	243	232	14.27
27	A"	148	141	4.33

Unscaled Zero Point Vibrational Energy (zpe) 17590.4 cm^-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 16800.6 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 CCD/6-311G*

A	B	C
0.27400	0.06819	0.05460

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

Geometric Data calculated at CCD/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.249	-0.259	0.000
C2	1.092	-1.603	0.000
C3	-0.230	-1.942	0.000
C4	0.000	0.280	0.000
C5	-0.950	-0.702	0.000
C6	-0.093	1.750	0.000
O7	-1.142	2.345	0.000
H8	2.005	-2.183	0.000
H9	-0.637	-2.944	0.000
H10	-2.021	-0.544	0.000
H11	0.881	2.280	0.000

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3533	2.2402	1.3606	2.2437	2.4159	3.5355	2.0673	3.2812	3.2822	2.5651
C2	1.3533		1.3647	2.1773	2.2326	3.5565	4.5367	1.0810	2.1882	3.2883	3.8884
C3	2.2402	1.3647		2.2337	1.4337	3.6943	4.3826	2.2473	1.0819	2.2718	4.3646
C4	1.3606	2.1773	2.2337		1.3669	1.4728	2.3596	3.1760	3.2865	2.1823	2.1845
C5	2.2437	2.2326	1.4337	1.3669		2.5980	3.0531	3.3053	2.2635	1.0819	3.4989
C6	2.4159	3.5565	3.6943	1.4728	2.5980		1.2066	4.4575	4.7255	2.9966	1.1078
O7	3.5355	4.5367	4.3826	2.3596	3.0531	1.2066		5.5143	5.3129	3.0194	2.0240
H8	2.0673	1.0810	2.2473	3.1760	3.3053	4.4575	5.5143		2.7489	4.3463	4.6021
H9	3.2812	2.1882	1.0819	3.2865	2.2635	4.7255	5.3129	2.7489		2.7703	5.4394
H10	3.2822	3.2883	2.2718	2.1823	1.0819	2.9966	3.0194	4.3463	2.7703		4.0483
H11	2.5651	3.8884	4.3646	2.1845	3.4989	1.1078	2.0240	4.6021	5.4394	4.0483

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	111.008		O1	C2	H8	115.801
O1	C4	C5	110.700		O1	C4	C6	116.954
C2	O1	C4	106.697		C2	C3	C5	105.818
C2	C3	H9	126.472		C3	C2	H8	133.190
C3	C5	C4	105.777		C3	C5	H10	128.586
C4	C5	H10	125.637		C4	C6	O7	123.140
C4	C6	H11	114.939		C5	C3	H9	127.710
C5	C4	C6	132.346		O7	C6	H11	121.921

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability