All results from a given calculation for C₅H₄O₂ (furfural)

Energy calculated at QCISD/cc-pVDZ

	hartrees
Energy at 0K	-342.422306
Energy at 298.15K	-342.427133
Nuclear repulsion energy	269.842135

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/cc-pVDZ

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'	3313	3179	0.24
2	A'	3291	3157	0.01
3	A'	3278	3145	1.75
4	A'	2960	2840	112.34
5	A'	1810	1736	251.06
6	A'	1645	1578	6.02
7	A'	1550	1487	39.61
8	A'	1447	1389	27.04
9	A'	1410	1353	4.97
10	A'	1323	1270	31.63
11	A'	1248	1198	5.92
12	A'	1201	1152	17.48
13	A'	1109	1064	5.15
14	A'	1033	991	36.51
15	A'	953	914	19.28
16	A'	896	859	7.97
17	A'	765	734	62.14
18	A'	498	478	1.03
19	A'	197	189	5.03
20	A"	1016	975	0.20
21	A"	877	842	1.16
22	A"	846	812	4.76
23	A"	781	749	55.40
24	A"	648	621	2.12
25	A"	599	574	6.75
26	A"	284	273	11.97
27	A"	131	126	1.46

Unscaled Zero Point Vibrational Energy (zpe) 17554.3 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 16841.6 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 QCISD/cc-pVDZ

A	B	C
0.26863	0.06914	0.05499

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

Geometric Data calculated at QCISD/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.505	-0.905	0.000
C2	-0.564	-1.745	0.000
C3	-1.750	-1.051	0.000
C4	0.000	0.367	0.000
C5	-1.377	0.342	0.000
C6	0.936	1.507	0.000
O7	2.149	1.412	0.000
H8	-0.331	-2.809	0.000
H9	-2.753	-1.477	0.000
H10	-2.036	1.211	0.000
H11	0.413	2.497	0.000

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3597	2.2594	1.3684	2.2576	2.4501	2.8411	2.0791	3.3077	3.3073	3.4031
C2	1.3597		1.3734	2.1854	2.2394	3.5811	4.1627	1.0893	2.2047	3.3021	4.3526
C3	2.2594	1.3734		2.2516	1.4420	3.7087	4.6112	2.2588	1.0899	2.2800	4.1546
C4	1.3684	2.1854	2.2516		1.3768	1.4753	2.3897	3.1925	3.3130	2.2045	2.1698
C5	2.2576	2.2394	1.4420	1.3768		2.5895	3.6841	3.3198	2.2809	1.0911	2.8008
C6	2.4501	3.5811	3.7087	1.4753	2.5895		1.2161	4.4977	4.7445	2.9872	1.1197
O7	2.8411	4.1627	4.6112	2.3897	3.6841	1.2161		4.8956	5.6896	4.1898	2.0466
H8	2.0791	1.0893	2.2588	3.1925	3.3198	4.4977	4.8956		2.7637	4.3666	5.3573
H9	3.3077	2.2047	1.0899	3.3130	2.2809	4.7445	5.6896	2.7637		2.7818	5.0804
H10	3.3073	3.3021	2.2800	2.2045	1.0911	2.9872	4.1898	4.3666	2.7818		2.7661
H11	3.4031	4.3526	4.1546	2.1698	2.8008	1.1197	2.0466	5.3573	5.0804	2.7661

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	111.520		O1	C2	H8	115.765
O1	C4	C5	110.650		O1	C4	C6	118.941
C2	O1	C4	106.463		C2	C3	C5	105.361
C2	C3	H9	126.639		C3	C2	H8	132.715
C3	C5	C4	106.006		C3	C5	H10	127.806
C4	C5	H10	126.188		C4	C6	O7	124.941
C4	C6	H11	112.747		C5	C3	H9	128.000
C5	C4	C6	130.409		O7	C6	H11	122.312

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/cc-pVDZ

	hartrees
Energy at 0K	-342.424107
Energy at 298.15K	-342.428923
Nuclear repulsion energy	269.045742

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/cc-pVDZ

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'	3313	3179	0.36
2	A'	3300	3166	0.30
3	A'	3283	3150	0.94
4	A'	2983	2862	106.61
5	A'	1800	1727	202.97
6	A'	1656	1589	49.64
7	A'	1545	1482	73.04
8	A'	1458	1398	5.84
9	A'	1407	1350	10.56
10	A'	1272	1221	16.57
11	A'	1261	1210	17.82
12	A'	1187	1138	14.32
13	A'	1113	1067	15.61
14	A'	1026	984	35.40
15	A'	968	929	10.69
16	A'	895	858	5.41
17	A'	758	728	70.45
18	A'	494	474	0.88
19	A'	201	193	6.37
20	A"	1023	982	0.35
21	A"	884	848	2.05
22	A"	853	819	5.49
23	A"	780	748	52.42
24	A"	639	613	1.85
25	A"	600	576	8.73
26	A"	249	239	12.26
27	A"	153	146	3.03

Unscaled Zero Point Vibrational Energy (zpe) 17549.0 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 16836.5 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/cc-pVDZ

A	B	C
0.26976	0.06754	0.05402

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

Geometric Data calculated at QCISD/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.270	-0.235	0.000
C2	1.131	-1.589	0.000
C3	-0.193	-1.954	0.000
C4	0.000	0.286	0.000
C5	-0.938	-0.720	0.000
C6	-0.132	1.756	0.000
O7	-1.209	2.326	0.000
H8	2.058	-2.161	0.000
H9	-0.584	-2.972	0.000
H10	-2.018	-0.578	0.000
H11	0.840	2.307	0.000

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3612	2.2577	1.3729	2.2605	2.4350	3.5641	2.0815	3.3058	3.3065	2.5779
C2	1.3612		1.3739	2.1897	2.2441	3.5753	4.5609	1.0892	2.2032	3.3079	3.9067
C3	2.2577	1.3739		2.2482	1.4414	3.7101	4.3987	2.2605	1.0901	2.2856	4.3845
C4	1.3729	2.1897	2.2482		1.3749	1.4756	2.3712	3.1976	3.3095	2.1955	2.1888
C5	2.2605	2.2441	1.4414	1.3749		2.6030	3.0577	3.3244	2.2796	1.0899	3.5103
C6	2.4350	3.5753	3.7101	1.4756	2.6030		1.2181	4.4879	4.7488	3.0006	1.1181
O7	3.5641	4.5609	4.3987	2.3712	3.0577	1.2181		5.5504	5.3344	3.0149	2.0491
H8	2.0815	1.0892	2.2605	3.1976	3.3244	4.4879	5.5504		2.7631	4.3729	4.6314
H9	3.3058	2.2032	1.0901	3.3095	2.2796	4.7488	5.3344	2.7631		2.7904	5.4674
H10	3.3065	3.3079	2.2856	2.1955	1.0899	3.0006	3.0149	4.3729	2.7904		4.0616
H11	2.5779	3.9067	4.3845	2.1888	3.5103	1.1181	2.0491	4.6314	5.4674	4.0616

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	111.270		O1	C2	H8	115.861
O1	C4	C5	110.703		O1	C4	C6	117.435
C2	O1	C4	106.431		C2	C3	C5	105.686
C2	C3	H9	126.414		C3	C2	H8	132.869
C3	C5	C4	105.910		C3	C5	H10	128.558
C4	C5	H10	125.532		C4	C6	O7	123.064
C4	C6	H11	114.401		C5	C3	H9	127.900
C5	C4	C6	131.862		O7	C6	H11	122.536

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability