All results from a given calculation for C₅H₄O₂ (furfural)

Energy calculated at QCISD/6-31G

	hartrees
Energy at 0K	-341.914470
Energy at 298.15K	-341.919075
Nuclear repulsion energy	265.946717

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/6-31G

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'	3287	3168	0.26
2	A'	3245	3127	1.21
3	A'	3226	3109	2.60
4	A'	2962	2854	89.43
5	A'	1672	1611	163.12
6	A'	1597	1539	11.87
7	A'	1511	1456	38.11
8	A'	1426	1374	10.98
9	A'	1393	1343	5.96
10	A'	1279	1233	17.08
11	A'	1254	1209	16.66
12	A'	1172	1129	10.25
13	A'	1051	1013	4.63
14	A'	1043	1005	29.69
15	A'	912	878	16.57
16	A'	897	864	14.17
17	A'	741	714	62.92
18	A'	495	477	1.35
19	A'	206	199	4.63
20	A"	970	935	0.16
21	A"	802	773	7.14
22	A"	782	753	4.96
23	A"	737	710	63.19
24	A"	596	575	12.74
25	A"	570	549	3.02
26	A"	258	249	14.74
27	A"	117	113	2.20

Unscaled Zero Point Vibrational Energy (zpe) 17101.2 cm^-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 16478.7 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/6-31G

A	B	C
0.26153	0.06722	0.05348

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

Geometric Data calculated at QCISD/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.515	-0.925	0.000
C2	-0.602	-1.786	0.000
C3	-1.766	-1.053	0.000
C4	0.000	0.392	0.000
C5	-1.381	0.350	0.000
C6	0.937	1.524	0.000
O7	2.188	1.425	0.000
H8	-0.374	-2.845	0.000
H9	-2.778	-1.449	0.000
H10	-2.051	1.207	0.000
H11	0.449	2.520	0.000

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.4100	2.2845	1.4142	2.2844	2.4857	2.8849	2.1161	3.3339	3.3362	3.4459
C2	1.4100		1.3758	2.2596	2.2735	3.6507	4.2537	1.0837	2.2016	3.3255	4.4326
C3	2.2845	1.3758		2.2819	1.4550	3.7351	4.6664	2.2697	1.0864	2.2780	4.2041
C4	1.4142	2.2596	2.2819		1.3812	1.4700	2.4197	3.2590	3.3326	2.2071	2.1751
C5	2.2844	2.2735	1.4550	1.3812		2.5983	3.7270	3.3503	2.2782	1.0882	2.8386
C6	2.4857	3.6507	3.7351	1.4700	2.5983		1.2549	4.5624	4.7586	3.0050	1.1089
O7	2.8849	4.2537	4.6664	2.4197	3.7270	1.2549		4.9800	5.7376	4.2447	2.0551
H8	2.1161	1.0837	2.2697	3.2590	3.3503	4.5624	4.9800		2.7796	4.3860	5.4284
H9	3.3339	2.2016	1.0864	3.3326	2.2782	4.7586	5.7376	2.7796		2.7543	5.1157
H10	3.3362	3.3255	2.2780	2.2071	1.0882	3.0050	4.2447	4.3860	2.7543		2.8240
H11	3.4459	4.4326	4.2041	2.1751	2.8386	1.1089	2.0551	5.4284	5.1157	2.8240

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	110.176		O1	C2	H8	115.489
O1	C4	C5	109.609		O1	C4	C6	119.041
C2	O1	C4	106.279		C2	C3	C5	106.829
C2	C3	H9	126.393		C3	C2	H8	134.336
C3	C5	C4	107.108		C3	C5	H10	126.602
C4	C5	H10	126.290		C4	C6	O7	125.061
C4	C6	H11	114.282		C5	C3	H9	126.778
C5	C4	C6	131.351		O7	C6	H11	120.657

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/6-31G

	hartrees
Energy at 0K	-341.918078
Energy at 298.15K	-341.922667
Nuclear repulsion energy	265.168446

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/6-31G

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'	3286	3167	0.38
2	A'	3250	3132	0.49
3	A'	3236	3118	1.86
4	A'	3006	2896	71.32
5	A'	1643	1583	141.81
6	A'	1626	1567	36.60
7	A'	1516	1461	58.86
8	A'	1420	1368	5.98
9	A'	1384	1334	12.19
10	A'	1270	1224	30.33
11	A'	1215	1171	12.32
12	A'	1170	1127	7.77
13	A'	1047	1009	3.92
14	A'	1032	994	25.75
15	A'	934	900	16.33
16	A'	898	866	5.33
17	A'	751	723	74.04
18	A'	481	463	1.75
19	A'	203	195	7.75
20	A"	972	937	0.12
21	A"	805	775	11.62
22	A"	795	766	3.15
23	A"	734	708	59.18
24	A"	590	568	15.03
25	A"	568	547	2.72
26	A"	232	224	17.58
27	A"	138	133	6.17

Unscaled Zero Point Vibrational Energy (zpe) 17100.2 cm^-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 16477.8 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/6-31G

A	B	C
0.26485	0.06541	0.05246

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

Geometric Data calculated at QCISD/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.273	-0.326	0.000
C2	1.027	-1.715	0.000
C3	-0.328	-1.953	0.000
C4	0.000	0.302	0.000
C5	-0.991	-0.657	0.000
C6	0.001	1.771	0.000
O7	-1.058	2.451	0.000
H8	1.907	-2.347	0.000
H9	-0.809	-2.927	0.000
H10	-2.061	-0.466	0.000
H11	0.996	2.253	0.000

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.4106	2.2826	1.4192	2.2880	2.4530	3.6256	2.1185	3.3317	3.3370	2.5944
C2	1.4106		1.3761	2.2635	2.2787	3.6345	4.6589	1.0838	2.2002	3.3316	3.9688
C3	2.2826	1.3761		2.2786	1.4555	3.7389	4.4642	2.2703	1.0865	2.2836	4.4099
C4	1.4192	2.2635	2.2786		1.3793	1.4695	2.3956	3.2644	3.3290	2.1997	2.1909
C5	2.2880	2.2787	1.4555	1.3793		2.6234	3.1092	3.3553	2.2774	1.0871	3.5242
C6	2.4530	3.6345	3.7389	1.4695	2.6234		1.2581	4.5386	4.7680	3.0426	1.1055
O7	3.6256	4.6589	4.4642	2.3956	3.1092	1.2581		5.6408	5.3843	3.0849	2.0629
H8	2.1185	1.0838	2.2703	3.2644	3.3553	4.5386	5.6408		2.7778	4.3922	4.6903
H9	3.3317	2.2002	1.0865	3.3290	2.2774	4.7680	5.3843	2.7778		2.7617	5.4862
H10	3.3370	3.3316	2.2836	2.1997	1.0871	3.0426	3.0849	4.3922	2.7617		4.0914
H11	2.5944	3.9688	4.4099	2.1909	3.5242	1.1055	2.0629	4.6903	5.4862	4.0914

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	109.979		O1	C2	H8	115.652
O1	C4	C5	109.680		O1	C4	C6	116.233
C2	O1	C4	106.236		C2	C3	C5	107.142
C2	C3	H9	126.215		C3	C2	H8	134.369
C3	C5	C4	106.963		C3	C5	H10	127.234
C4	C5	H10	125.803		C4	C6	O7	122.679
C4	C6	H11	115.887		C5	C3	H9	126.643
C5	C4	C6	134.086		O7	C6	H11	121.434

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability