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 mPW1PW91/Def2TZVPP

	hartrees
Energy at 0K	-343.397699
Energy at 298.15K	-343.402616
HF Energy	-343.397699
Nuclear repulsion energy	273.028470

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 mPW1PW91/Def2TZVPP

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'	3301	3301	0.02	159.47	0.11	0.20
2	A'	3283	3283	0.22	42.08	0.43	0.60
3	A'	3272	3272	0.89	79.60	0.68	0.81
4	A'	2931	2931	93.56	136.05	0.30	0.46
5	A'	1801	1801	367.14	149.03	0.33	0.49
6	A'	1626	1626	10.72	10.09	0.46	0.63
7	A'	1527	1527	47.32	107.60	0.26	0.41
8	A'	1451	1451	43.43	44.53	0.41	0.58
9	A'	1404	1404	0.02	22.18	0.11	0.20
10	A'	1321	1321	46.54	6.99	0.46	0.63
11	A'	1259	1259	1.95	11.53	0.35	0.52
12	A'	1212	1212	7.49	3.99	0.11	0.20
13	A'	1126	1126	10.90	13.02	0.24	0.38
14	A'	1047	1047	44.30	4.73	0.40	0.57
15	A'	963	963	17.85	6.44	0.07	0.13
16	A'	906	906	11.85	7.11	0.73	0.84
17	A'	775	775	66.51	1.52	0.70	0.83
18	A'	505	505	1.00	8.03	0.26	0.41
19	A'	203	203	6.02	0.99	0.66	0.79
20	A"	1021	1021	0.19	2.00	0.75	0.86
21	A"	921	921	1.20	1.23	0.75	0.86
22	A"	866	866	4.14	0.28	0.75	0.86
23	A"	792	792	66.70	0.35	0.75	0.86
24	A"	669	669	0.30	1.09	0.75	0.86
25	A"	617	617	8.13	0.23	0.75	0.86
26	A"	299	299	13.20	0.39	0.75	0.86
27	A"	137	137	1.49	1.23	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17616.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17616.2 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 mPW1PW91/Def2TZVPP

A	B	C
0.27597	0.07053	0.05617

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

Geometric Data calculated at mPW1PW91/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.514	-0.892
C2	-0.522	-1.740
C3	-1.705	-1.071
C4	0.000	0.362
C5	-1.365	0.302
C6	0.890	1.506
O7	2.094	1.458
H8	-0.275	-2.788
H9	-2.688	-1.509
H10	-2.033	1.147
H11	0.346	2.471

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3392	2.2266	1.3553	2.2262	2.4270	2.8314	2.0536	3.2613	3.2627	3.3668
C2	1.3392		1.3593	2.1663	2.2097	3.5399	4.1317	1.0761	2.1787	3.2586	4.2997
C3	2.2266	1.3593		2.2277	1.4152	3.6573	4.5639	2.2341	1.0759	2.2419	4.0933
C4	1.3553	2.1663	2.2277		1.3660	1.4491	2.3632	3.1619	3.2752	2.1794	2.1369
C5	2.2262	2.2097	1.4152	1.3660		2.5556	3.6464	3.2765	2.2431	1.0770	2.7622
C6	2.4270	3.5399	3.6573	1.4491	2.5556		1.2049	4.4489	4.6787	2.9452	1.1074
O7	2.8314	4.1317	4.5639	2.3632	3.6464	1.2049		4.8618	5.6275	4.1389	2.0197
H8	2.0536	1.0761	2.2341	3.1619	3.2765	4.4489	4.8618		2.7312	4.3093	5.2951
H9	3.2613	2.1787	1.0759	3.2752	2.2431	4.6787	5.6275	2.7312		2.7347	5.0045
H10	3.2627	3.2586	2.2419	2.1794	1.0770	2.9452	4.1389	4.3093	2.7347		2.7234
H11	3.3668	4.2997	4.0933	2.1369	2.7622	1.1074	2.0197	5.2951	5.0045	2.7234

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.202	O1	C2	H8	116.056
O1	C4	C5	109.785	O1	C4	C6	119.825
C2	O1	C4	107.019	C2	C3	C5	105.559
C2	C3	H9	126.533	C3	C2	H8	132.742
C3	C5	C4	106.434	C3	C5	H10	127.691
C4	C5	H10	125.875	C4	C6	O7	125.599
C4	C6	H11	112.732	C5	C3	H9	127.908
C5	C4	C6	130.390	O7	C6	H11	121.669

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	O	-0.177
2	C	0.033
3	C	-0.145
4	C	0.183
5	C	-0.157
6	C	0.071
7	O	-0.274
8	H	0.138
9	H	0.133
10	H	0.136
11	H	0.058

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

	x	y	z	Total
	-4.038	-1.239	0.000	4.224
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.881	-3.160	0.000
y	-3.160	-33.821	0.000
z	0.000	0.000	-40.975

Traceless
	x	y	z
x	-6.483	-3.160	0.000
y	-3.160	8.607	0.000
z	0.000	0.000	-2.124

Polar
3z²-r²	-4.248
x²-y²	-10.061
xy	-3.160
xz	0.000
yz	0.000

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

	x	y	z
x	11.428	2.057	0.000
y	2.057	11.386	0.000
z	0.000	0.000	5.304

<r²> (average value of r²) Å²

<r²>	189.292
(<r²>)^1/2	13.758

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at mPW1PW91/Def2TZVPP

	hartrees
Energy at 0K	-343.398493
Energy at 298.15K	-343.403382
HF Energy	-343.398493
Nuclear repulsion energy	272.207777

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 mPW1PW91/Def2TZVPP

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'	3301	3301	0.16	169.15	0.11	0.19
2	A'	3291	3291	1.06	22.62	0.50	0.67
3	A'	3276	3276	0.58	80.85	0.73	0.85
4	A'	2946	2946	87.34	145.24	0.30	0.46
5	A'	1796	1796	302.19	114.61	0.35	0.52
6	A'	1632	1632	62.71	26.08	0.37	0.54
7	A'	1516	1516	119.56	193.74	0.26	0.41
8	A'	1461	1461	2.98	9.10	0.74	0.85
9	A'	1411	1411	13.08	28.81	0.36	0.52
10	A'	1280	1280	26.53	5.47	0.37	0.54
11	A'	1253	1253	1.86	3.71	0.37	0.54
12	A'	1199	1199	14.80	6.54	0.15	0.26
13	A'	1132	1132	25.50	16.47	0.23	0.38
14	A'	1042	1042	41.04	3.58	0.35	0.52
15	A'	977	977	7.15	7.17	0.12	0.21
16	A'	906	906	7.61	5.96	0.75	0.86
17	A'	763	763	76.49	3.01	0.60	0.75
18	A'	503	503	0.81	6.11	0.29	0.45
19	A'	206	206	6.84	0.38	0.37	0.54
20	A"	1029	1029	0.10	2.93	0.75	0.86
21	A"	928	928	1.50	1.10	0.75	0.86
22	A"	871	871	5.29	0.09	0.75	0.86
23	A"	791	791	62.77	0.56	0.75	0.86
24	A"	657	657	0.48	0.45	0.75	0.86
25	A"	618	618	10.68	0.28	0.75	0.86
26	A"	253	253	13.16	1.50	0.75	0.86
27	A"	159	159	2.95	0.95	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17597.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17597.2 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 mPW1PW91/Def2TZVPP

A	B	C
0.27753	0.06883	0.05515

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

Geometric Data calculated at mPW1PW91/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.235	-0.289
C2	1.052	-1.615
C3	-0.273	-1.923
C4	0.000	0.285
C5	-0.959	-0.685
C6	-0.054	1.734
O7	-1.079	2.369
H8	1.943	-2.218
H9	-0.699	-2.911
H10	-2.021	-0.511
H11	0.937	2.226

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3392	2.2237	1.3618	2.2295	2.3983	3.5246	2.0551	3.2583	3.2633	2.5323
C2	1.3392		1.3601	2.1717	2.2150	3.5268	4.5186	1.0759	2.1777	3.2647	3.8430
C3	2.2237	1.3601		2.2241	1.4142	3.6628	4.3668	2.2358	1.0762	2.2463	4.3214
C4	1.3618	2.1717	2.2241		1.3640	1.4499	2.3474	3.1685	3.2713	2.1715	2.1555
C5	2.2295	2.2150	1.4142	1.3640		2.5829	3.0570	3.2815	2.2407	1.0761	3.4742
C6	2.3983	3.5268	3.6628	1.4499	2.5829		1.2066	4.4277	4.6893	2.9841	1.1064
O7	3.5246	4.5186	4.3668	2.3474	3.0570	1.2066		5.4935	5.2940	3.0297	2.0216
H8	2.0551	1.0759	2.2358	3.1685	3.2815	4.4277	5.4935		2.7308	4.3155	4.5566
H9	3.2583	2.1777	1.0762	3.2713	2.2407	4.6893	5.2940	2.7308		2.7403	5.3911
H10	3.2633	3.2647	2.2463	2.1715	1.0761	2.9841	3.0297	4.3155	2.7403		4.0294
H11	2.5323	3.8430	4.3214	2.1555	3.4742	1.1064	2.0216	4.5566	5.3911	4.0294

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.932	O1	C2	H8	116.203
O1	C4	C5	109.754	O1	C4	C6	117.034
C2	O1	C4	107.026	C2	C3	C5	105.935
C2	C3	H9	126.333	C3	C2	H8	132.864
C3	C5	C4	106.353	C3	C5	H10	128.335
C4	C5	H10	125.313	C4	C6	O7	123.911
C4	C6	H11	114.289	C5	C3	H9	127.732
C5	C4	C6	133.212	O7	C6	H11	121.800

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	O	-0.201
2	C	0.024
3	C	-0.122
4	C	0.168
5	C	-0.157
6	C	0.096
7	O	-0.288
8	H	0.139
9	H	0.132
10	H	0.142
11	H	0.065

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

	x	y	z	Total
	1.518	-3.320	0.000	3.650
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.358	4.101	0.000
y	4.101	-40.207	0.000
z	0.000	0.000	-40.935

Traceless
	x	y	z
x	2.213	4.101	0.000
y	4.101	-0.561	0.000
z	0.000	0.000	-1.652

Polar
3z²-r²	-3.305
x²-y²	1.849
xy	4.101
xz	0.000
yz	0.000

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

	x	y	z
x	9.482	-1.134	0.000
y	-1.134	13.288	0.000
z	0.000	0.000	5.273

<r²> (average value of r²) Å²

<r²>	191.601
(<r²>)^1/2	13.842

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: mPW1PW91/Def2TZVPP

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: mPW1PW91/Def2TZVPP

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)