All results from a given calculation for C₅H₄O₂ (furfural)

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-342.366299
Energy at 298.15K	-342.371037
Nuclear repulsion energy	270.777452

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'	3314	3156	0.63
2	A'	3288	3131	0.36
3	A'	3274	3118	1.80
4	A'	2981	2838	97.51
5	A'	1804	1718	235.72
6	A'	1661	1582	4.23
7	A'	1562	1487	44.12
8	A'	1464	1394	25.38
9	A'	1428	1360	3.57
10	A'	1336	1272	33.43
11	A'	1271	1211	9.71
12	A'	1219	1161	20.14
13	A'	1127	1073	3.89
14	A'	1062	1012	35.14
15	A'	962	916	21.26
16	A'	904	861	9.17
17	A'	770	733	65.48
18	A'	504	480	1.25
19	A'	203	193	5.59
20	A"	999	952	0.04
21	A"	827	787	0.01
22	A"	820	781	9.70
23	A"	771	734	57.27
24	A"	629	599	8.04
25	A"	583	555	3.98
26	A"	272	259	12.56
27	A"	125	119	1.99

Unscaled Zero Point Vibrational Energy (zpe) 17579.0 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 16740.5 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/6-31G*

A	B	C
0.27036	0.06975	0.05545

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	0.491	-0.905	0.000
C2	-0.592	-1.730	0.000
C3	-1.755	-1.020	0.000
C4	0.000	0.374	0.000
C5	-1.368	0.359	0.000
C6	0.952	1.490	0.000
O7	2.166	1.363	0.000
H8	-0.370	-2.789	0.000
H9	-2.759	-1.424	0.000
H10	-2.019	1.225	0.000
H11	0.470	2.489	0.000

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3613	2.2488	1.3701	2.2477	2.4384	2.8198	2.0717	3.2915	3.2924	3.3943
C2	1.3613		1.3630	2.1862	2.2290	3.5707	4.1444	1.0818	2.1893	3.2826	4.3512
C3	2.2488	1.3630		2.2415	1.4326	3.6911	4.5886	2.2468	1.0827	2.2611	4.1554
C4	1.3701	2.1862	2.2415		1.3678	1.4662	2.3812	3.1851	3.2938	2.1915	2.1667
C5	2.2477	2.2290	1.4326	1.3678		2.5802	3.6737	3.3027	2.2622	1.0841	2.8134
C6	2.4384	3.5707	3.6911	1.4662	2.5802		1.2209	4.4784	4.7184	2.9828	1.1097
O7	2.8198	4.1444	4.5886	2.3812	3.6737	1.2209		4.8658	5.6596	4.1877	2.0357
H8	2.0717	1.0818	2.2468	3.1851	3.3027	4.4784	4.8658		2.7518	4.3403	5.3451
H9	3.2915	2.1893	1.0827	3.2938	2.2622	4.7184	5.6596	2.7518		2.7511	5.0741
H10	3.2924	3.2826	2.2611	2.1915	1.0841	2.9828	4.1877	4.3403	2.7511		2.7920
H11	3.3943	4.3512	4.1554	2.1667	2.8134	1.1097	2.0357	5.3451	5.0741	2.7920

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	111.266		O1	C2	H8	115.508
O1	C4	C5	110.359		O1	C4	C6	118.534
C2	O1	C4	106.334		C2	C3	C5	105.724
C2	C3	H9	126.676		C3	C2	H8	133.226
C3	C5	C4	106.317		C3	C5	H10	127.364
C4	C5	H10	126.319		C4	C6	O7	124.539
C4	C6	H11	113.806		C5	C3	H9	127.600
C5	C4	C6	131.107		O7	C6	H11	121.656

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-342.368391
Energy at 298.15K	-342.373109
Nuclear repulsion energy	269.872158

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'	3314	3155	0.77
2	A'	3296	3139	0.08
3	A'	3282	3125	1.19
4	A'	3005	2862	88.27
5	A'	1794	1708	188.42
6	A'	1673	1593	49.46
7	A'	1558	1483	86.92
8	A'	1471	1401	3.60
9	A'	1425	1357	13.28
10	A'	1286	1225	29.07
11	A'	1278	1217	7.11
12	A'	1204	1147	16.33
13	A'	1127	1073	14.55
14	A'	1054	1004	32.07
15	A'	979	932	13.36
16	A'	904	860	6.25
17	A'	763	727	75.79
18	A'	497	474	1.05
19	A'	203	193	6.95
20	A"	1008	960	0.14
21	A"	836	796	7.56
22	A"	825	786	4.97
23	A"	768	731	53.53
24	A"	623	593	8.95
25	A"	581	553	4.46
26	A"	235	224	13.62
27	A"	149	141	4.37

Unscaled Zero Point Vibrational Energy (zpe) 17567.7 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 16729.7 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
0.27220	0.06790	0.05434

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	1.260	-0.265	0.000
C2	1.086	-1.617	0.000
C3	-0.239	-1.939	0.000
C4	0.000	0.286	0.000
C5	-0.950	-0.696	0.000
C6	-0.083	1.750	0.000
O7	-1.147	2.353	0.000
H8	1.993	-2.206	0.000
H9	-0.658	-2.938	0.000
H10	-2.021	-0.537	0.000
H11	0.891	2.278	0.000

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3626	2.2467	1.3753	2.2511	2.4216	3.5561	2.0745	3.2893	3.2921	2.5700
C2	1.3626		1.3634	2.1911	2.2343	3.5639	4.5543	1.0818	2.1876	3.2892	3.8997
C3	2.2467	1.3634		2.2381	1.4323	3.6924	4.3867	2.2480	1.0829	2.2675	4.3660
C4	1.3753	2.1911	2.2381		1.3660	1.4662	2.3633	3.1912	3.2902	2.1822	2.1822
C5	2.2511	2.2343	1.4323	1.3660		2.5948	3.0547	3.3078	2.2608	1.0830	3.4975
C6	2.4216	3.5639	3.6924	1.4662	2.5948		1.2230	4.4675	4.7228	2.9980	1.1079
O7	3.5561	4.5543	4.3867	2.3633	3.0547	1.2230		5.5354	5.3127	3.0190	2.0396
H8	2.0745	1.0818	2.2480	3.1912	3.3078	4.4675	5.5354		2.7504	4.3473	4.6174
H9	3.2893	2.1876	1.0829	3.2902	2.2608	4.7228	5.3127	2.7504		2.7604	5.4409
H10	3.2921	3.2892	2.2675	2.1822	1.0830	2.9980	3.0190	4.3473	2.7604		4.0505
H11	2.5700	3.8997	4.3660	2.1822	3.4975	1.1079	2.0396	4.6174	5.4409	4.0505

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	111.007		O1	C2	H8	115.658
O1	C4	C5	110.402		O1	C4	C6	116.871
C2	O1	C4	106.307		C2	C3	C5	106.083
C2	C3	H9	126.447		C3	C2	H8	133.335
C3	C5	C4	106.201		C3	C5	H10	128.176
C4	C5	H10	125.624		C4	C6	O7	122.750
C4	C6	H11	115.234		C5	C3	H9	127.471
C5	C4	C6	132.726		O7	C6	H11	122.016

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability