All results from a given calculation for C₅H₄O₂ (furfural)

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-342.159508
Energy at 298.15K	-342.164512
Nuclear repulsion energy	273.439210

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 CID/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'	3431	3169	0.37
2	A'	3404	3145	0.17
3	A'	3390	3131	1.85
4	A'	3121	2883	89.32
5	A'	1935	1787	310.42
6	A'	1740	1607	4.55
7	A'	1625	1501	52.47
8	A'	1533	1416	37.90
9	A'	1490	1377	3.49
10	A'	1398	1292	37.24
11	A'	1326	1224	10.67
12	A'	1276	1179	20.21
13	A'	1184	1094	6.11
14	A'	1100	1016	36.52
15	A'	1013	935	24.32
16	A'	944	872	10.93
17	A'	804	742	74.48
18	A'	526	486	1.53
19	A'	213	196	6.69
20	A"	1072	991	0.10
21	A"	928	858	0.84
22	A"	899	830	7.20
23	A"	831	768	63.32
24	A"	675	624	5.90
25	A"	629	581	7.17
26	A"	290	268	14.60
27	A"	135	125	2.78

Unscaled Zero Point Vibrational Energy (zpe) 18454.8 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 17046.7 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 CID/6-31G*

A	B	C
0.27648	0.07088	0.05641

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

Geometric Data calculated at CID/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.487	-0.895	0.000
C2	-0.570	-1.720	0.000
C3	-1.731	-1.028	0.000
C4	0.000	0.366	0.000
C5	-1.355	0.345	0.000
C6	0.935	1.486	0.000
O7	2.132	1.376	0.000
H8	-0.346	-2.770	0.000
H9	-2.723	-1.438	0.000
H10	-2.006	1.201	0.000
H11	0.447	2.470	0.000

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3414	2.2222	1.3519	2.2213	2.4226	2.8049	2.0512	3.2561	3.2572	3.3651
C2	1.3414		1.3514	2.1627	2.2097	3.5418	4.1104	1.0728	2.1714	3.2550	4.3117
C3	2.2222	1.3514		2.2225	1.4238	3.6643	4.5507	2.2248	1.0735	2.2460	4.1205
C4	1.3519	2.1627	2.2225		1.3555	1.4589	2.3599	3.1543	3.2664	2.1727	2.1508
C5	2.2213	2.2097	1.4238	1.3555		2.5587	3.6371	3.2741	2.2473	1.0749	2.7860
C6	2.4226	3.5418	3.6643	1.4589	2.5587		1.2023	4.4438	4.6830	2.9546	1.0984
O7	2.8049	4.1104	4.5507	2.3599	3.6371	1.2023		4.8305	5.6124	4.1419	2.0089
H8	2.0512	1.0728	2.2248	3.1543	3.2741	4.4438	4.8305		2.7246	4.3033	5.2989
H9	3.2561	2.1714	1.0735	3.2664	2.2473	4.6830	5.6124	2.7246		2.7347	5.0318
H10	3.2572	3.2550	2.2460	2.1727	1.0749	2.9546	4.1419	4.3033	2.7347		2.7614
H11	3.3651	4.3117	4.1205	2.1508	2.7860	1.0984	2.0089	5.2989	5.0318	2.7614

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	111.227		O1	C2	H8	115.908
O1	C4	C5	110.256		O1	C4	C6	119.011
C2	O1	C4	106.836		C2	C3	C5	105.515
C2	C3	H9	126.752		C3	C2	H8	132.865
C3	C5	C4	106.167		C3	C5	H10	127.472
C4	C5	H10	126.361		C4	C6	O7	124.658
C4	C6	H11	113.755		C5	C3	H9	127.733
C5	C4	C6	130.733		O7	C6	H11	121.587

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-342.161547
Energy at 298.15K	-342.166528
Nuclear repulsion energy	272.537325

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 CID/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'	3431	3169	0.46
2	A'	3412	3152	0.40
3	A'	3398	3138	1.11
4	A'	3142	2902	82.04
5	A'	1927	1780	261.80
6	A'	1750	1616	44.58
7	A'	1619	1495	103.12
8	A'	1541	1423	8.16
9	A'	1486	1373	15.00
10	A'	1346	1243	6.04
11	A'	1338	1236	31.15
12	A'	1257	1161	21.41
13	A'	1187	1096	19.27
14	A'	1093	1010	32.46
15	A'	1029	950	13.55
16	A'	943	871	7.76
17	A'	794	734	88.62
18	A'	520	480	1.45
19	A'	214	198	7.70
20	A"	1081	999	0.29
21	A"	932	861	2.22
22	A"	908	839	7.02
23	A"	831	767	60.14
24	A"	667	616	6.71
25	A"	627	580	8.70
26	A"	251	232	14.90
27	A"	157	145	6.12

Unscaled Zero Point Vibrational Energy (zpe) 18438.9 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 17032.0 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 CID/6-31G*

A	B	C
0.27857	0.06901	0.05531

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

Geometric Data calculated at CID/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.241	-0.268	0.000
C2	1.075	-1.600	0.000
C3	-0.237	-1.925	0.000
C4	0.000	0.281	0.000
C5	-0.943	-0.690	0.000
C6	-0.082	1.738	0.000
O7	-1.127	2.337	0.000
H8	1.974	-2.187	0.000
H9	-0.650	-2.916	0.000
H10	-2.005	-0.531	0.000
H11	0.884	2.258	0.000

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3429	2.2206	1.3572	2.2250	2.4032	3.5202	2.0538	3.2542	3.2574	2.5506
C2	1.3429		1.3517	2.1673	2.2149	3.5337	4.5114	1.0727	2.1697	3.2613	3.8629
C3	2.2206	1.3517		2.2190	1.4236	3.6668	4.3541	2.2259	1.0737	2.2522	4.3305
C4	1.3572	2.1673	2.2190		1.3536	1.4595	2.3443	3.1600	3.2628	2.1637	2.1654
C5	2.2250	2.2149	1.4236	1.3536		2.5762	3.0320	3.2790	2.2460	1.0738	3.4680
C6	2.4032	3.5337	3.6668	1.4595	2.5762		1.2042	4.4307	4.6891	2.9750	1.0971
O7	3.5202	4.5114	4.3541	2.3443	3.0320	1.2042		5.4841	5.2748	2.9996	2.0128
H8	2.0538	1.0727	2.2259	3.1600	3.2790	4.4307	5.4841		2.7232	4.3099	4.5758
H9	3.2542	2.1697	1.0737	3.2628	2.2460	4.6891	5.2748	2.7232		2.7436	5.3966
H10	3.2574	3.2613	2.2522	2.1637	1.0738	2.9750	2.9996	4.3099	2.7436		4.0161
H11	2.5506	3.8629	4.3305	2.1654	3.4680	1.0971	2.0128	4.5758	5.3966	4.0161

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	110.993		O1	C2	H8	116.029
O1	C4	C5	110.325		O1	C4	C6	117.077
C2	O1	C4	106.768		C2	C3	C5	105.869
C2	C3	H9	126.530		C3	C2	H8	132.978
C3	C5	C4	106.045		C3	C5	H10	128.256
C4	C5	H10	125.699		C4	C6	O7	123.024
C4	C6	H11	115.037		C5	C3	H9	127.600
C5	C4	C6	132.598		O7	C6	H11	121.939

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability