CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	OCCO cis	¹A^'
1	2	yes	OCCO trans	¹A^'

Conformer 1 (OCCO cis)

Jump to S1C2

Energy calculated at MP2=FULL/6-311G**

	hartrees
Energy at 0K	-342.635476
Energy at 298.15K	-342.640276
HF Energy	-341.431783
Nuclear repulsion energy	271.413070

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 MP2=FULL/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'	3322	3151	0.00	149.30	0.15	0.25
2	A'	3301	3132	0.19	53.15	0.41	0.58
3	A'	3289	3120	1.09	74.18	0.64	0.78
4	A'	2970	2818	111.21	144.28	0.29	0.45
5	A'	1763	1672	190.56	119.28	0.31	0.48
6	A'	1592	1510	7.88	0.90	0.65	0.79
7	A'	1516	1438	31.28	78.99	0.32	0.48
8	A'	1448	1374	24.85	42.22	0.34	0.51
9	A'	1409	1337	1.91	16.59	0.11	0.20
10	A'	1344	1275	20.07	7.80	0.37	0.54
11	A'	1256	1191	12.90	5.15	0.47	0.64
12	A'	1219	1156	16.74	4.91	0.10	0.19
13	A'	1113	1056	7.45	8.61	0.36	0.52
14	A'	1050	996	34.95	4.26	0.28	0.44
15	A'	956	907	15.71	3.73	0.14	0.24
16	A'	895	849	7.36	6.59	0.72	0.84
17	A'	772	732	63.40	1.96	0.70	0.82
18	A'	499	474	1.18	6.16	0.29	0.45
19	A'	201	190	4.84	1.05	0.66	0.80
20	A"	1015	963	0.00	3.46	0.75	0.86
21	A"	834	791	0.03	0.42	0.75	0.86
22	A"	809	767	13.20	0.05	0.75	0.86
23	A"	757	718	65.22	0.19	0.75	0.86
24	A"	650	616	3.95	1.81	0.75	0.86
25	A"	578	549	2.62	0.04	0.75	0.86
26	A"	285	270	11.79	0.60	0.75	0.86
27	A"	131	125	1.24	1.53	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17486.7 cm^-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 16587.8 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 MP2=FULL/6-311G**

A	B	C
0.27133	0.07001	0.05565

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

Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.505	-0.892
C2	-0.550	-1.738
C3	-1.736	-1.045
C4	0.000	0.367
C5	-1.380	0.329
C6	0.923	1.500
O7	2.135	1.408
H8	-0.306	-2.789
H9	-2.726	-1.476
H10	-2.037	1.187
H11	0.404	2.480

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3520	2.2465	1.3567	2.2459	2.4281	2.8195	2.0626	3.2836	3.2839	3.3740
C2	1.3520		1.3732	2.1750	2.2267	3.5565	4.1360	1.0790	2.1918	3.2805	4.3243
C3	2.2465	1.3732		2.2379	1.4196	3.6806	4.5834	2.2546	1.0795	2.2523	4.1243
C4	1.3567	2.1750	2.2379		1.3802	1.4611	2.3757	3.1702	3.2903	2.1956	2.1517
C5	2.2459	2.2267	1.4196	1.3802		2.5831	3.6770	3.2970	2.2514	1.0806	2.7947
C6	2.4281	3.5565	3.6806	1.4611	2.5831		1.2159	4.4609	4.7081	2.9760	1.1092
O7	2.8195	4.1360	4.5834	2.3757	3.6770	1.2159		4.8554	5.6524	4.1779	2.0361
H8	2.0626	1.0790	2.2546	3.1702	3.2970	4.4609	4.8554		2.7532	4.3356	5.3164
H9	3.2836	2.1918	1.0795	3.2903	2.2514	4.7081	5.6524	2.7532		2.7501	5.0445
H10	3.2839	3.2805	2.2523	2.1956	1.0806	2.9760	4.1779	4.3356	2.7501		2.7624
H11	3.3740	4.3243	4.1243	2.1517	2.7947	1.1092	2.0361	5.3164	5.0445	2.7624

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.040	O1	C2	H8	115.637
O1	C4	C5	110.287	O1	C4	C6	118.971
C2	O1	C4	106.828	C2	C3	C5	105.729
C2	C3	H9	126.249	C3	C2	H8	133.323
C3	C5	C4	106.115	C3	C5	H10	128.016
C4	C5	H10	125.868	C4	C6	O7	124.855
C4	C6	H11	112.961	C5	C3	H9	128.022
C5	C4	C6	130.742	O7	C6	H11	122.184

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at MP2=FULL/6-311G**

	hartrees
Energy at 0K	-342.636820
Energy at 298.15K	-342.641595
HF Energy	-341.433775
Nuclear repulsion energy	270.576125

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 MP2=FULL/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'	3323	3152	0.03	155.91	0.15	0.26
2	A'	3307	3137	1.02	33.85	0.27	0.42
3	A'	3294	3124	0.47	80.92	0.74	0.85
4	A'	2993	2839	100.79	153.84	0.28	0.44
5	A'	1758	1667	161.83	105.44	0.34	0.51
6	A'	1602	1520	43.57	19.81	0.30	0.47
7	A'	1510	1432	55.42	152.08	0.29	0.45
8	A'	1461	1386	3.45	4.37	0.67	0.80
9	A'	1409	1337	9.14	25.92	0.39	0.56
10	A'	1295	1229	9.40	6.93	0.15	0.26
11	A'	1269	1204	26.81	2.47	0.75	0.86
12	A'	1202	1140	10.14	5.00	0.12	0.21
13	A'	1118	1060	14.68	11.22	0.36	0.53
14	A'	1044	990	35.48	2.36	0.21	0.35
15	A'	968	918	7.06	3.38	0.15	0.27
16	A'	895	849	4.78	5.45	0.75	0.86
17	A'	759	720	65.29	2.55	0.75	0.86
18	A'	499	473	0.73	5.45	0.37	0.54
19	A'	203	192	6.77	0.40	0.40	0.57
20	A"	1018	966	0.04	4.69	0.75	0.86
21	A"	840	797	0.06	0.35	0.75	0.86
22	A"	815	773	18.74	0.10	0.75	0.86
23	A"	749	710	58.84	0.15	0.75	0.86
24	A"	639	606	4.96	1.05	0.75	0.86
25	A"	575	545	2.81	0.05	0.75	0.86
26	A"	246	233	12.49	1.82	0.75	0.86
27	A"	153	145	2.45	1.10	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17470.4 cm^-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 16572.4 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 MP2=FULL/6-311G**

A	B	C
0.27218	0.06833	0.05462

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

Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.253	-0.245
C2	1.111	-1.590
C3	-0.219	-1.938
C4	0.000	0.285
C5	-0.944	-0.719
C6	-0.105	1.743
O7	-1.169	2.335
H8	2.027	-2.160
H9	-0.612	-2.944
H10	-2.014	-0.568
H11	0.868	2.271

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3528	2.2436	1.3610	2.2484	2.4081	3.5390	2.0652	3.2807	3.2829	2.5460
C2	1.3528		1.3742	2.1796	2.2322	3.5482	4.5393	1.0788	2.1908	3.2873	3.8695
C3	2.2436	1.3742		2.2340	1.4188	3.6829	4.3776	2.2564	1.0797	2.2582	4.3478
C4	1.3610	2.1796	2.2340		1.3784	1.4617	2.3598	3.1759	3.2863	2.1867	2.1679
C5	2.2484	2.2322	1.4188	1.3784		2.6011	3.0623	3.3022	2.2494	1.0798	3.4969
C6	2.4081	3.5482	3.6829	1.4617	2.6011		1.2172	4.4474	4.7140	2.9968	1.1076
O7	3.5390	4.5393	4.3776	2.3598	3.0623	1.2172		5.5153	5.3081	3.0232	2.0378
H8	2.0652	1.0788	2.2564	3.1759	3.3022	4.4474	5.5153		2.7528	4.3428	4.5806
H9	3.2807	2.1908	1.0797	3.2863	2.2494	4.7140	5.3081	2.7528		2.7585	5.4212
H10	3.2829	3.2873	2.2582	2.1867	1.0798	2.9968	3.0232	4.3428	2.7585		4.0453
H11	2.5460	3.8695	4.3478	2.1679	3.4969	1.1076	2.0378	4.5806	5.4212	4.0453

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.722	O1	C2	H8	115.818
O1	C4	C5	110.320	O1	C4	C6	117.056
C2	O1	C4	106.867	C2	C3	C5	106.099
C2	C3	H9	126.031	C3	C2	H8	133.460
C3	C5	C4	105.992	C3	C5	H10	128.817
C4	C5	H10	125.190	C4	C6	O7	123.237
C4	C6	H11	114.376	C5	C3	H9	127.870
C5	C4	C6	132.624	O7	C6	H11	122.387

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: MP2=FULL/6-311G**

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H4O2 (furfural)

using model chemistry: MP2=FULL/6-311G**

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)