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 wB97X-D/TZVP

	hartrees
Energy at 0K	-343.347003
Energy at 298.15K	-343.351908
HF Energy	-343.347003
Nuclear repulsion energy	272.777090

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 wB97X-D/TZVP

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'	3304	3155	0.03	148.97	0.12	0.21
2	A'	3285	3137	0.42	48.16	0.45	0.62
3	A'	3274	3127	0.87	72.45	0.63	0.77
4	A'	2934	2801	95.89	135.42	0.31	0.47
5	A'	1821	1739	373.05	160.74	0.32	0.48
6	A'	1634	1561	11.90	16.57	0.42	0.59
7	A'	1534	1465	47.43	126.10	0.27	0.42
8	A'	1453	1387	45.13	59.52	0.39	0.56
9	A'	1417	1353	0.17	19.70	0.10	0.19
10	A'	1319	1260	51.68	7.93	0.47	0.64
11	A'	1263	1206	5.41	14.23	0.40	0.57
12	A'	1215	1160	11.08	5.80	0.16	0.28
13	A'	1128	1077	11.75	13.16	0.37	0.54
14	A'	1048	1000	44.76	7.66	0.42	0.59
15	A'	967	924	18.13	5.21	0.06	0.11
16	A'	914	873	10.74	8.76	0.72	0.84
17	A'	776	741	72.34	1.89	0.75	0.86
18	A'	506	483	1.02	6.70	0.28	0.44
19	A'	207	197	6.04	1.14	0.64	0.78
20	A"	1015	970	0.14	3.39	0.75	0.86
21	A"	914	873	1.16	1.71	0.75	0.86
22	A"	868	829	4.86	0.22	0.75	0.86
23	A"	790	755	74.82	0.09	0.75	0.86
24	A"	657	628	1.77	1.36	0.75	0.86
25	A"	609	582	6.88	0.29	0.75	0.86
26	A"	289	276	13.88	0.57	0.75	0.86
27	A"	132	126	1.80	1.10	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17636.2 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 16842.6 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 wB97X-D/TZVP

A	B	C
0.27563	0.07036	0.05605

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.507	-0.896
C2	-0.537	-1.739
C3	-1.714	-1.061
C4	0.000	0.361
C5	-1.363	0.314
C6	0.904	1.503
O7	2.107	1.442
H8	-0.296	-2.788
H9	-2.701	-1.491
H10	-2.027	1.163
H11	0.372	2.475

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3416	2.2269	1.3556	2.2271	2.4316	2.8331	2.0556	3.2631	3.2652	3.3734
C2	1.3416		1.3578	2.1675	2.2126	3.5475	4.1360	1.0769	2.1787	3.2622	4.3102
C3	2.2269	1.3578		2.2274	1.4196	3.6647	4.5678	2.2343	1.0769	2.2467	4.1053
C4	1.3556	2.1675	2.2274		1.3635	1.4564	2.3678	3.1634	3.2753	2.1799	2.1459
C5	2.2271	2.2126	1.4196	1.3635		2.5597	3.6481	3.2806	2.2471	1.0782	2.7706
C6	2.4316	3.5475	3.6647	1.4564	2.5597		1.2040	4.4559	4.6864	2.9507	1.1081
O7	2.8331	4.1360	4.5678	2.3678	3.6481	1.2040		4.8652	5.6320	4.1430	2.0189
H8	2.0556	1.0769	2.2343	3.1634	3.2806	4.4559	4.8652		2.7331	4.3140	5.3051
H9	3.2631	2.1787	1.0769	3.2753	2.2471	4.6864	5.6320	2.7331		2.7383	5.0167
H10	3.2652	3.2622	2.2467	2.1799	1.0782	2.9507	4.1430	4.3140	2.7383		2.7336
H11	3.3734	4.3102	4.1053	2.1459	2.7706	1.1081	2.0189	5.3051	5.0167	2.7336

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.170	O1	C2	H8	115.988
O1	C4	C5	109.979	O1	C4	C6	119.664
C2	O1	C4	106.951	C2	C3	C5	105.597
C2	C3	H9	126.596	C3	C2	H8	132.841
C3	C5	C4	106.302	C3	C5	H10	127.648
C4	C5	H10	126.050	C4	C6	O7	125.487
C4	C6	H11	112.902	C5	C3	H9	127.807
C5	C4	C6	130.357	O7	C6	H11	121.611

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	O	-0.079
2	C	-0.032
3	C	-0.158
4	C	0.110
5	C	-0.121
6	C	0.019
7	O	-0.284
8	H	0.146
9	H	0.157
10	H	0.171
11	H	0.070

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-4.088	-1.031	0.000	4.216
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.359	-3.036	0.000
y	-3.036	-33.569	0.000
z	0.000	0.000	-41.184

Traceless
	x	y	z
x	-6.982	-3.036	0.000
y	-3.036	9.202	0.000
z	0.000	0.000	-2.220

Polar
3z²-r²	-4.439
x²-y²	-10.789
xy	-3.036
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.281	1.820	0.000
y	1.820	10.749	0.000
z	0.000	0.000	5.053

<r²> (average value of r²) Å²

<r²>	189.752
(<r²>)^1/2	13.775

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-343.348399
Energy at 298.15K	-343.353279
HF Energy	-343.348399
Nuclear repulsion energy	271.967659

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 wB97X-D/TZVP

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'	3304	3155	0.10	159.21	0.12	0.21
2	A'	3292	3144	1.42	24.69	0.39	0.56
3	A'	3279	3132	0.53	76.77	0.74	0.85
4	A'	2955	2822	85.63	145.12	0.31	0.47
5	A'	1813	1732	303.41	116.47	0.34	0.51
6	A'	1641	1567	64.01	37.75	0.37	0.54
7	A'	1525	1457	117.02	228.43	0.27	0.42
8	A'	1464	1399	6.69	13.78	0.68	0.81
9	A'	1416	1352	11.32	29.39	0.38	0.55
10	A'	1278	1221	27.77	6.34	0.50	0.66
11	A'	1259	1203	7.30	5.04	0.26	0.41
12	A'	1200	1146	19.89	8.96	0.16	0.28
13	A'	1133	1082	27.74	16.61	0.40	0.57
14	A'	1042	995	39.65	6.59	0.38	0.55
15	A'	981	936	7.31	5.73	0.11	0.20
16	A'	913	872	7.65	7.17	0.75	0.86
17	A'	766	731	82.03	3.30	0.72	0.84
18	A'	503	480	0.90	5.16	0.31	0.47
19	A'	211	201	6.93	0.50	0.44	0.61
20	A"	1024	978	0.03	4.32	0.75	0.86
21	A"	919	877	1.91	1.49	0.75	0.86
22	A"	875	836	4.76	0.03	0.75	0.86
23	A"	791	755	70.96	0.23	0.75	0.86
24	A"	647	618	2.42	0.73	0.75	0.86
25	A"	609	582	8.92	0.26	0.75	0.86
26	A"	244	233	14.35	1.56	0.75	0.86
27	A"	154	147	3.73	0.76	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17618.6 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 16825.8 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 wB97X-D/TZVP

A	B	C
0.27725	0.06870	0.05506

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.241	-0.279
C2	1.066	-1.610
C3	-0.254	-1.926
C4	0.000	0.284
C5	-0.952	-0.690
C6	-0.071	1.738
O7	-1.106	2.356
H8	1.963	-2.205
H9	-0.674	-2.918
H10	-2.016	-0.522
H11	0.912	2.248

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3423	2.2248	1.3624	2.2307	2.4060	3.5291	2.0576	3.2608	3.2658	2.5477
C2	1.3423		1.3581	2.1729	2.2177	3.5358	4.5222	1.0768	2.1773	3.2683	3.8603
C3	2.2248	1.3581		2.2243	1.4194	3.6691	4.3664	2.2352	1.0771	2.2524	4.3335
C4	1.3624	2.1729	2.2243		1.3613	1.4565	2.3496	3.1702	3.2718	2.1709	2.1653
C5	2.2307	2.2177	1.4194	1.3613		2.5830	3.0501	3.2854	2.2455	1.0773	3.4786
C6	2.4060	3.5358	3.6691	1.4565	2.5830		1.2062	4.4374	4.6954	2.9823	1.1066
O7	3.5291	4.5222	4.3664	2.3496	3.0501	1.2062		5.4985	5.2921	3.0188	2.0212
H8	2.0576	1.0768	2.2352	3.1702	3.2854	4.4374	5.4985		2.7319	4.3204	4.5754
H9	3.2608	2.1773	1.0771	3.2718	2.2455	4.6954	5.2921	2.7319		2.7459	5.4036
H10	3.2658	3.2683	2.2524	2.1709	1.0773	2.9823	3.0188	4.3204	2.7459		4.0302
H11	2.5477	3.8603	4.3335	2.1653	3.4786	1.1066	2.0212	4.5754	5.4036	4.0302

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.947	O1	C2	H8	116.118
O1	C4	C5	109.972	O1	C4	C6	117.158
C2	O1	C4	106.905	C2	C3	C5	105.948
C2	C3	H9	126.405	C3	C2	H8	132.935
C3	C5	C4	106.228	C3	C5	H10	128.367
C4	C5	H10	125.405	C4	C6	O7	123.601
C4	C6	H11	114.617	C5	C3	H9	127.648
C5	C4	C6	132.870	O7	C6	H11	121.782

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	O	-0.107
2	C	-0.045
3	C	-0.139
4	C	0.095
5	C	-0.114
6	C	0.050
7	O	-0.293
8	H	0.145
9	H	0.158
10	H	0.168
11	H	0.081

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.538	-3.196	0.000	3.546
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.754	4.278	0.000
y	4.278	-40.089	0.000
z	0.000	0.000	-41.130

Traceless
	x	y	z
x	1.855	4.278	0.000
y	4.278	-0.147	0.000
z	0.000	0.000	-1.709

Polar
3z²-r²	-3.417
x²-y²	1.335
xy	4.278
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.344	-1.070	0.000
y	-1.070	12.565	0.000
z	0.000	0.000	5.017

<r²> (average value of r²) Å²

<r²>	191.989
(<r²>)^1/2	13.856

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: wB97X-D/TZVP

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

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All results from a given calculation for C5H4O2 (furfural)

using model chemistry: wB97X-D/TZVP

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)