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 MP2/6-31+G**

	hartrees
Energy at 0K	-342.391099
Energy at 298.15K	-342.395736
HF Energy	-341.366501
Nuclear repulsion energy	270.597169

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 MP2/6-31+G**

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'	3363	3163	0.08	149.26	0.14	0.25
2	A'	3340	3141	0.33	69.52	0.35	0.51
3	A'	3325	3128	0.93	70.90	0.60	0.75
4	A'	3031	2851	86.36	135.12	0.31	0.48
5	A'	1732	1629	248.48	205.18	0.30	0.46
6	A'	1603	1507	6.33	0.90	0.07	0.13
7	A'	1527	1436	36.25	119.70	0.27	0.43
8	A'	1460	1373	21.20	40.50	0.40	0.57
9	A'	1414	1330	0.41	27.75	0.09	0.17
10	A'	1350	1270	22.58	8.37	0.45	0.62
11	A'	1269	1194	12.65	8.10	0.31	0.48
12	A'	1218	1146	20.20	7.95	0.06	0.12
13	A'	1121	1054	5.56	10.86	0.31	0.47
14	A'	1067	1004	36.67	5.06	0.35	0.52
15	A'	953	897	17.14	5.54	0.06	0.12
16	A'	894	841	8.76	7.07	0.71	0.83
17	A'	766	721	61.91	2.13	0.75	0.86
18	A'	499	470	1.34	6.81	0.22	0.36
19	A'	204	192	5.57	1.18	0.65	0.79
20	A"	980	921	0.08	2.00	0.75	0.86
21	A"	800	753	3.16	0.17	0.75	0.86
22	A"	783	737	12.83	0.65	0.75	0.86
23	A"	744	699	79.49	1.40	0.75	0.86
24	A"	608	572	7.27	1.09	0.75	0.86
25	A"	541	509	0.35	0.10	0.75	0.86
26	A"	255	240	14.05	0.71	0.75	0.86
27	A"	113	106	1.08	1.08	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17479.5 cm^-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 16441.2 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 MP2/6-31+G**

A	B	C
0.26975	0.06966	0.05536

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

Geometric Data calculated at MP2/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.503	-0.897
C2	-0.564	-1.742
C3	-1.744	-1.037
C4	0.000	0.374
C5	-1.382	0.335
C6	0.926	1.498
O7	2.153	1.397
H8	-0.327	-2.791
H9	-2.735	-1.459
H10	-2.037	1.192
H11	0.429	2.483

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3616	2.2516	1.3665	2.2515	2.4317	2.8255	2.0687	3.2869	3.2881	3.3806
C2	1.3616		1.3739	2.1896	2.2315	3.5662	4.1518	1.0763	2.1891	3.2820	4.3401
C3	2.2516	1.3739		2.2434	1.4192	3.6821	4.5950	2.2550	1.0772	2.2480	4.1372
C4	1.3665	2.1896	2.2434		1.3822	1.4566	2.3839	3.1822	3.2926	2.1946	2.1525
C5	2.2515	2.2315	1.4192	1.3822		2.5845	3.6910	3.2994	2.2473	1.0784	2.8097
C6	2.4317	3.5662	3.6821	1.4566	2.5845		1.2310	4.4687	4.7065	2.9787	1.1034
O7	2.8255	4.1518	4.5950	2.3839	3.6910	1.2310		4.8677	5.6616	4.1948	2.0375
H8	2.0687	1.0763	2.2550	3.1822	3.2994	4.4687	4.8677		2.7523	4.3345	5.3285
H9	3.2869	2.1891	1.0772	3.2926	2.2473	4.7065	5.6616	2.7523		2.7412	5.0552
H10	3.2881	3.2820	2.2480	2.1946	1.0784	2.9787	4.1948	4.3345	2.7412		2.7837
H11	3.3806	4.3401	4.1372	2.1525	2.8097	1.1034	2.0375	5.3285	5.0552	2.7837

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.794	O1	C2	H8	115.612
O1	C4	C5	109.989	O1	C4	C6	118.901
C2	O1	C4	106.754	C2	C3	C5	106.050
C2	C3	H9	126.104	C3	C2	H8	133.594
C3	C5	C4	106.412	C3	C5	H10	127.810
C4	C5	H10	125.778	C4	C6	O7	124.790
C4	C6	H11	113.739	C5	C3	H9	127.846
C5	C4	C6	131.110	O7	C6	H11	121.471

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at MP2/6-31+G**

	hartrees
Energy at 0K	-342.392352
Energy at 298.15K	-342.396959
HF Energy	-341.368162
Nuclear repulsion energy	269.669733

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 MP2/6-31+G**

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'	3363	3164	0.02	155.16	0.15	0.26
2	A'	3345	3146	1.52	49.58	0.20	0.33
3	A'	3332	3134	0.40	76.42	0.74	0.85
4	A'	3055	2873	71.59	135.07	0.29	0.45
5	A'	1724	1622	208.40	181.93	0.32	0.49
6	A'	1616	1520	50.62	19.43	0.34	0.51
7	A'	1524	1434	66.24	232.12	0.27	0.42
8	A'	1464	1377	1.63	4.52	0.36	0.53
9	A'	1421	1337	10.14	30.68	0.38	0.55
10	A'	1294	1217	23.96	5.72	0.14	0.24
11	A'	1278	1202	13.77	8.54	0.38	0.55
12	A'	1200	1128	13.20	10.25	0.10	0.18
13	A'	1124	1057	13.69	13.42	0.36	0.53
14	A'	1060	997	34.52	3.29	0.29	0.45
15	A'	967	910	9.64	6.21	0.08	0.16
16	A'	895	842	5.18	5.70	0.74	0.85
17	A'	757	712	67.68	3.06	0.72	0.84
18	A'	498	468	0.87	5.54	0.26	0.41
19	A'	205	193	7.56	0.57	0.39	0.56
20	A"	991	932	0.08	3.01	0.75	0.86
21	A"	810	762	0.06	0.03	0.75	0.86
22	A"	793	746	24.99	0.39	0.75	0.86
23	A"	735	691	69.02	1.71	0.75	0.86
24	A"	607	571	7.37	0.71	0.75	0.86
25	A"	537	505	0.37	0.02	0.75	0.86
26	A"	206	194	16.08	1.81	0.75	0.86
27	A"	137	129	2.14	0.77	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17468.2 cm^-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 16430.5 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 MP2/6-31+G**

A	B	C
0.27109	0.06781	0.05424

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

Geometric Data calculated at MP2/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.248	-0.285
C2	1.061	-1.635
C3	-0.280	-1.934
C4	0.000	0.288
C5	-0.969	-0.694
C6	-0.043	1.745
O7	-1.095	2.387
H8	1.957	-2.231
H9	-0.706	-2.924
H10	-2.032	-0.518
H11	0.940	2.244

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3622	2.2481	1.3733	2.2544	2.4054	3.5533	2.0713	3.2833	3.2882	2.5480
C2	1.3622		1.3746	2.1962	2.2377	3.5551	4.5628	1.0762	2.1876	3.2889	3.8806
C3	2.2481	1.3746		2.2398	1.4185	3.6866	4.3968	2.2567	1.0774	2.2528	4.3526
C4	1.3733	2.1962	2.2398		1.3799	1.4573	2.3669	3.1901	3.2886	2.1861	2.1699
C5	2.2544	2.2377	1.4185	1.3799		2.6091	3.0834	3.3052	2.2451	1.0775	3.5038
C6	2.4054	3.5551	3.6866	1.4573	2.6091		1.2325	4.4506	4.7155	3.0129	1.1018
O7	3.5533	4.5628	4.3968	2.3669	3.0834	1.2325		5.5351	5.3246	3.0519	2.0394
H8	2.0713	1.0762	2.2567	3.1901	3.3052	4.4506	5.5351		2.7515	4.3415	4.5896
H9	3.2833	2.1876	1.0774	3.2886	2.2451	4.7155	5.3246	2.7515		2.7472	5.4235
H10	3.2882	3.2889	2.2528	2.1861	1.0775	3.0129	3.0519	4.3415	2.7472		4.0570
H11	2.5480	3.8806	4.3526	2.1699	3.5038	1.1018	2.0394	4.5896	5.4235	4.0570

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.456	O1	C2	H8	115.807
O1	C4	C5	109.939	O1	C4	C6	116.348
C2	O1	C4	106.805	C2	C3	C5	106.473
C2	C3	H9	125.866	C3	C2	H8	133.737
C3	C5	C4	106.328	C3	C5	H10	128.481
C4	C5	H10	125.191	C4	C6	O7	123.054
C4	C6	H11	115.271	C5	C3	H9	127.661
C5	C4	C6	133.713	O7	C6	H11	121.675

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: MP2/6-31+G**

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: MP2/6-31+G**

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)