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/aug-cc-pVDZ

	hartrees
Energy at 0K	-342.455318
Energy at 298.15K	-342.460089
HF Energy	-341.393473
Nuclear repulsion energy	269.263699

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/aug-cc-pVDZ

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'	3317	3181	0.16	163.38	0.11	0.21
2	A'	3295	3160	0.45	62.98	0.29	0.45
3	A'	3282	3147	0.78	73.75	0.65	0.79
4	A'	2978	2856	83.42	141.94	0.27	0.43
5	A'	1709	1639	254.99	210.63	0.29	0.45
6	A'	1569	1505	8.89	0.64	0.22	0.35
7	A'	1501	1439	29.87	109.60	0.25	0.39
8	A'	1428	1369	19.25	31.41	0.43	0.60
9	A'	1377	1320	0.49	26.92	0.09	0.17
10	A'	1328	1274	19.21	9.22	0.41	0.58
11	A'	1233	1182	8.25	7.35	0.27	0.42
12	A'	1189	1140	18.38	7.20	0.07	0.13
13	A'	1094	1050	5.82	11.86	0.24	0.39
14	A'	1040	997	35.79	4.64	0.32	0.48
15	A'	935	897	16.12	6.47	0.05	0.10
16	A'	881	845	8.64	5.81	0.71	0.83
17	A'	759	728	59.83	1.76	0.75	0.86
18	A'	494	473	1.24	7.60	0.18	0.30
19	A'	201	192	5.57	1.05	0.64	0.78
20	A"	987	946	0.16	0.78	0.75	0.86
21	A"	841	806	0.23	0.03	0.75	0.86
22	A"	797	764	13.83	0.88	0.75	0.86
23	A"	749	719	65.63	1.27	0.75	0.86
24	A"	640	614	0.78	0.51	0.75	0.86
25	A"	594	570	5.64	0.07	0.75	0.86
26	A"	286	274	12.95	0.32	0.75	0.86
27	A"	129	124	1.57	1.10	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17315.5 cm^-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 16605.6 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/aug-cc-pVDZ

A	B	C
0.26703	0.06894	0.05480

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

Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.516	-0.897
C2	-0.544	-1.757
C3	-1.742	-1.062
C4	0.000	0.371
C5	-1.392	0.322
C6	0.916	1.514
O7	2.143	1.436
H8	-0.295	-2.815
H9	-2.737	-1.503
H10	-2.058	1.184
H11	0.391	2.498

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3650	2.2645	1.3692	2.2641	2.4438	2.8444	2.0821	3.3094	3.3098	3.3972
C2	1.3650		1.3849	2.1963	2.2448	3.5816	4.1733	1.0873	2.2077	3.3072	4.3561
C3	2.2645	1.3849		2.2561	1.4279	3.7015	4.6194	2.2734	1.0882	2.2681	4.1504
C4	1.3692	2.1963	2.2561		1.3926	1.4643	2.3933	3.1996	3.3174	2.2124	2.1623
C5	2.2641	2.2448	1.4279	1.3926		2.5971	3.7064	3.3232	2.2674	1.0892	2.8130
C6	2.4438	3.5816	3.7015	1.4643	2.5971		1.2302	4.4948	4.7377	2.9916	1.1149
O7	2.8444	4.1733	4.6194	2.3933	3.7064	1.2302		4.9003	5.6972	4.2086	2.0487
H8	2.0821	1.0873	2.2734	3.1996	3.3232	4.4948	4.9003		2.7727	4.3702	5.3568
H9	3.3094	2.2077	1.0882	3.3174	2.2674	4.7377	5.6972	2.7727		2.7715	5.0788
H10	3.3098	3.3072	2.2681	2.2124	1.0892	2.9916	4.2086	4.3702	2.7715		2.7791
H11	3.3972	4.3561	4.1504	2.1623	2.8130	1.1149	2.0487	5.3568	5.0788	2.7791

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.869	O1	C2	H8	115.755
O1	C4	C5	110.123	O1	C4	C6	119.150
C2	O1	C4	106.885	C2	C3	C5	105.886
C2	C3	H9	126.003	C3	C2	H8	133.376
C3	C5	C4	106.237	C3	C5	H10	128.095
C4	C5	H10	125.668	C4	C6	O7	125.073
C4	C6	H11	113.239	C5	C3	H9	128.111
C5	C4	C6	130.727	O7	C6	H11	121.688

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at MP2/aug-cc-pVDZ

	hartrees
Energy at 0K	-342.456078
Energy at 298.15K	-342.460814
HF Energy	-341.394062
Nuclear repulsion energy	268.380744

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/aug-cc-pVDZ

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'	3317	3181	0.05	171.30	0.12	0.21
2	A'	3300	3165	1.80	44.26	0.20	0.33
3	A'	3286	3151	0.27	78.20	0.73	0.85
4	A'	2999	2876	72.96	146.28	0.26	0.41
5	A'	1700	1631	218.92	189.46	0.32	0.48
6	A'	1585	1520	54.28	20.81	0.31	0.47
7	A'	1497	1436	49.69	195.44	0.25	0.40
8	A'	1431	1372	2.00	5.44	0.13	0.23
9	A'	1389	1332	10.43	30.65	0.38	0.55
10	A'	1268	1216	13.32	7.37	0.09	0.17
11	A'	1241	1190	17.77	5.46	0.59	0.74
12	A'	1174	1126	9.23	9.57	0.10	0.18
13	A'	1100	1054	14.58	14.63	0.25	0.40
14	A'	1033	991	35.12	2.57	0.27	0.42
15	A'	948	909	8.82	6.83	0.06	0.12
16	A'	882	846	5.06	4.46	0.74	0.85
17	A'	747	716	65.06	2.70	0.70	0.83
18	A'	491	471	0.73	6.09	0.22	0.37
19	A'	202	193	7.19	0.41	0.28	0.44
20	A"	993	953	0.15	1.32	0.75	0.86
21	A"	848	813	0.08	0.04	0.75	0.86
22	A"	801	768	20.01	0.44	0.75	0.86
23	A"	739	709	58.04	1.59	0.75	0.86
24	A"	630	604	1.60	0.26	0.75	0.86
25	A"	595	571	6.31	0.07	0.75	0.86
26	A"	242	233	13.52	1.59	0.75	0.86
27	A"	149	143	3.12	0.80	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17292.3 cm^-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 16583.3 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/aug-cc-pVDZ

A	B	C
0.26798	0.06723	0.05374

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

Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.251	-0.286
C2	1.068	-1.638
C3	-0.284	-1.946
C4	0.000	0.289
C5	-0.978	-0.699
C6	-0.044	1.753
O7	-1.093	2.399
H8	1.973	-2.241
H9	-0.708	-2.948
H10	-2.052	-0.519
H11	0.952	2.251

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3648	2.2605	1.3765	2.2673	2.4153	3.5635	2.0841	3.3053	3.3106	2.5545
C2	1.3648		1.3860	2.2032	2.2513	3.5690	4.5787	1.0871	2.2067	3.3143	3.8911
C3	2.2605	1.3860		2.2524	1.4268	3.7065	4.4190	2.2755	1.0884	2.2720	4.3749
C4	1.3765	2.2032	2.2524		1.3907	1.4649	2.3760	3.2079	3.3133	2.2048	2.1810
C5	2.2673	2.2513	1.4268	1.3907		2.6246	3.1003	3.3294	2.2645	1.0883	3.5260
C6	2.4153	3.5690	3.7065	1.4649	2.6246		1.2315	4.4742	4.7477	3.0318	1.1135
O7	3.5635	4.5787	4.4190	2.3760	3.1003	1.2315		5.5607	5.3603	3.0709	2.0500
H8	2.0841	1.0871	2.2755	3.2079	3.3294	4.4742	5.5607		2.7726	4.3772	4.6065
H9	3.3053	2.2067	1.0884	3.3133	2.2645	4.7477	5.3603	2.7726		2.7758	5.4576
H10	3.3106	3.3143	2.2720	2.2048	1.0883	3.0318	3.0709	4.3772	2.7758		4.0857
H11	2.5545	3.8911	4.3749	2.1810	3.5260	1.1135	2.0500	4.6065	5.4576	4.0857

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.519	O1	C2	H8	115.961
O1	C4	C5	110.039	O1	C4	C6	116.393
C2	O1	C4	106.969	C2	C3	C5	106.327
C2	C3	H9	125.778	C3	C2	H8	133.520
C3	C5	C4	106.146	C3	C5	H10	128.705
C4	C5	H10	125.149	C4	C6	O7	123.334
C4	C6	H11	114.850	C5	C3	H9	127.895
C5	C4	C6	133.568	O7	C6	H11	121.816

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: MP2/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)