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/daug-cc-pVTZ

	hartrees
Energy at 0K	-343.389157
Energy at 298.15K	-343.394062
HF Energy	-343.389157
Nuclear repulsion energy	272.966647

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/daug-cc-pVTZ

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'	3296	3296	0.02	159.19	0.11	0.19
2	A'	3278	3278	0.30	45.22	0.42	0.59
3	A'	3267	3267	0.88	79.21	0.67	0.80
4	A'	2930	2930	89.31	140.39	0.30	0.46
5	A'	1795	1795	387.54	173.13	0.32	0.48
6	A'	1623	1623	12.10	8.74	0.48	0.65
7	A'	1525	1525	45.66	119.74	0.22	0.37
8	A'	1449	1449	44.29	47.81	0.41	0.59
9	A'	1402	1402	0.13	26.12	0.12	0.21
10	A'	1320	1320	45.30	7.09	0.53	0.69
11	A'	1257	1257	1.92	12.85	0.31	0.47
12	A'	1210	1210	7.57	4.58	0.11	0.20
13	A'	1124	1124	10.40	14.78	0.19	0.32
14	A'	1046	1046	44.67	5.08	0.43	0.60
15	A'	961	961	17.69	7.61	0.08	0.14
16	A'	905	905	12.14	6.01	0.73	0.84
17	A'	775	775	65.84	1.34	0.70	0.82
18	A'	504	504	0.99	8.14	0.20	0.34
19	A'	203	203	6.07	0.89	0.66	0.79
20	A"	1019	1019	0.16	1.18	0.75	0.86
21	A"	923	923	1.14	0.74	0.75	0.86
22	A"	867	867	3.56	1.01	0.75	0.86
23	A"	793	793	67.84	1.34	0.75	0.86
24	A"	667	667	0.19	0.84	0.75	0.86
25	A"	616	616	8.08	0.16	0.75	0.86
26	A"	299	299	13.68	0.33	0.75	0.86
27	A"	137	137	1.49	1.19	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17594.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17594.0 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/daug-cc-pVTZ

A	B	C
0.27590	0.07049	0.05614

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

Geometric Data calculated at mPW1PW91/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.515	-0.892
C2	-0.522	-1.741
C3	-1.705	-1.072
C4	0.000	0.362
C5	-1.365	0.301
C6	0.888	1.507
O7	2.093	1.461
H8	-0.274	-2.789
H9	-2.687	-1.510
H10	-2.033	1.145
H11	0.344	2.470

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3400	2.2272	1.3560	2.2267	2.4277	2.8333	2.0540	3.2617	3.2630	3.3672
C2	1.3400		1.3591	2.1670	2.2098	3.5406	4.1341	1.0760	2.1781	3.2586	4.2998
C3	2.2272	1.3591		2.2279	1.4153	3.6570	4.5653	2.2339	1.0758	2.2421	4.0925
C4	1.3560	2.1670	2.2279		1.3659	1.4488	2.3642	3.1624	3.2752	2.1789	2.1364
C5	2.2267	2.2098	1.4153	1.3659		2.5547	3.6470	3.2765	2.2432	1.0769	2.7610
C6	2.4277	3.5406	3.6570	1.4488	2.5547		1.2060	4.4496	4.6781	2.9435	1.1071
O7	2.8333	4.1341	4.5653	2.3642	3.6470	1.2060		4.8644	5.6286	4.1385	2.0200
H8	2.0540	1.0760	2.2339	3.1624	3.2765	4.4496	4.8644		2.7307	4.3092	5.2952
H9	3.2617	2.1781	1.0758	3.2752	2.2432	4.6781	5.6286	2.7307		2.7351	5.0033
H10	3.2630	3.2586	2.2421	2.1789	1.0769	2.9435	4.1385	4.3092	2.7351		2.7212
H11	3.3672	4.2998	4.0925	2.1364	2.7610	1.1071	2.0200	5.2952	5.0033	2.7212

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.206	O1	C2	H8	116.033
O1	C4	C5	109.791	O1	C4	C6	119.862
C2	O1	C4	106.980	C2	C3	C5	105.574
C2	C3	H9	126.510	C3	C2	H8	132.761
C3	C5	C4	106.449	C3	C5	H10	127.708
C4	C5	H10	125.843	C4	C6	O7	125.631
C4	C6	H11	112.737	C5	C3	H9	127.916
C5	C4	C6	130.347	O7	C6	H11	121.632

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.774
2	C	-0.354
3	C	-0.831
4	C	0.806
5	C	-0.870
6	C	0.529
7	O	-1.093
8	H	0.831
9	H	0.407
10	H	0.634
11	H	0.715

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

	x	y	z	Total
	-4.127	-1.243	0.000	4.310
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.167	-3.223	0.000
y	-3.223	-33.996	0.000
z	0.000	0.000	-41.094

Traceless
	x	y	z
x	-6.622	-3.223	0.000
y	-3.223	8.634	0.000
z	0.000	0.000	-2.012

Polar
3z²-r²	-4.025
x²-y²	-10.171
xy	-3.223
xz	0.000
yz	0.000

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

	x	y	z
x	11.917	2.159	0.000
y	2.159	11.998	0.000
z	0.000	0.000	5.932

<r²> (average value of r²) Å²

<r²>	189.484
(<r²>)^1/2	13.765

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at mPW1PW91/daug-cc-pVTZ

	hartrees
Energy at 0K	-343.389866
Energy at 298.15K	-343.394740
HF Energy	-343.389866
Nuclear repulsion energy	272.152875

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/daug-cc-pVTZ

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'	3296	3296	0.11	168.67	0.10	0.19
2	A'	3285	3285	1.23	24.85	0.45	0.62
3	A'	3271	3271	0.56	81.14	0.74	0.85
4	A'	2945	2945	82.63	149.44	0.30	0.46
5	A'	1790	1790	316.57	134.97	0.34	0.51
6	A'	1631	1631	66.93	23.88	0.37	0.54
7	A'	1514	1514	119.36	214.84	0.24	0.38
8	A'	1458	1458	2.84	9.83	0.74	0.85
9	A'	1409	1409	12.96	31.88	0.36	0.53
10	A'	1279	1279	26.19	6.19	0.38	0.55
11	A'	1250	1250	1.92	4.19	0.40	0.58
12	A'	1198	1198	15.29	7.91	0.14	0.24
13	A'	1131	1131	25.53	18.14	0.18	0.31
14	A'	1040	1040	41.12	3.97	0.38	0.55
15	A'	975	975	7.48	8.75	0.11	0.20
16	A'	906	906	7.60	4.88	0.74	0.85
17	A'	762	762	76.02	2.87	0.55	0.71
18	A'	502	502	0.81	5.83	0.23	0.38
19	A'	206	206	6.86	0.35	0.25	0.40
20	A"	1025	1025	0.15	1.98	0.75	0.86
21	A"	930	930	1.21	0.94	0.75	0.86
22	A"	872	872	4.99	0.50	0.75	0.86
23	A"	792	792	63.53	1.73	0.75	0.86
24	A"	655	655	0.42	0.37	0.75	0.86
25	A"	618	618	10.56	0.23	0.75	0.86
26	A"	252	252	13.71	1.56	0.75	0.86
27	A"	158	158	3.15	0.91	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17574.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17574.3 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 mPW1PW91/daug-cc-pVTZ

A	B	C
0.27747	0.06879	0.05513

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

Geometric Data calculated at mPW1PW91/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.234	-0.294
C2	1.044	-1.620
C3	-0.282	-1.922
C4	0.000	0.285
C5	-0.962	-0.682
C6	-0.045	1.733
O7	-1.068	2.376
H8	1.932	-2.227
H9	-0.711	-2.908
H10	-2.023	-0.503
H11	0.948	2.220

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3397	2.2242	1.3630	2.2302	2.3975	3.5253	2.0554	3.2585	3.2639	2.5304
C2	1.3397		1.3600	2.1723	2.2150	3.5263	4.5200	1.0758	2.1772	3.2646	3.8415
C3	2.2242	1.3600		2.2242	1.4142	3.6628	4.3687	2.2354	1.0760	2.2461	4.3204
C4	1.3630	2.1723	2.2242		1.3637	1.4496	2.3482	3.1691	3.2712	2.1711	2.1551
C5	2.2302	2.2150	1.4142	1.3637		2.5835	3.0595	3.2813	2.2407	1.0760	3.4741
C6	2.3975	3.5263	3.6628	1.4496	2.5835		1.2077	4.4271	4.6894	2.9856	1.1060
O7	3.5253	4.5200	4.3687	2.3482	3.0595	1.2077		5.4946	5.2962	3.0331	2.0220
H8	2.0554	1.0758	2.2354	3.1691	3.2813	4.4271	5.4946		2.7299	4.3152	4.5549
H9	3.2585	2.1772	1.0760	3.2712	2.2407	4.6894	5.2962	2.7299		2.7401	5.3901
H10	3.2639	3.2646	2.2461	2.1711	1.0760	2.9856	3.0331	4.3152	2.7401		4.0302
H11	2.5304	3.8415	4.3204	2.1551	3.4741	1.1060	2.0220	4.5549	5.3901	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	110.949	O1	C2	H8	116.200
O1	C4	C5	109.752	O1	C4	C6	116.916
C2	O1	C4	106.978	C2	C3	C5	105.949
C2	C3	H9	126.306	C3	C2	H8	132.851
C3	C5	C4	106.372	C3	C5	H10	128.324
C4	C5	H10	125.305	C4	C6	O7	123.922
C4	C6	H11	114.304	C5	C3	H9	127.745
C5	C4	C6	133.332	O7	C6	H11	121.774

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.933
2	C	-0.161
3	C	-1.063
4	C	0.549
5	C	-0.558
6	C	0.659
7	O	-1.277
8	H	0.731
9	H	0.451
10	H	0.647
11	H	0.955

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

	x	y	z	Total
	1.506	-3.369	0.000	3.690
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.539	4.236	0.000
y	4.236	-40.521	0.000
z	0.000	0.000	-41.047

Traceless
	x	y	z
x	2.245	4.236	0.000
y	4.236	-0.728	0.000
z	0.000	0.000	-1.517

Polar
3z²-r²	-3.034
x²-y²	1.982
xy	4.236
xz	0.000
yz	0.000

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

	x	y	z
x	9.884	-1.195	0.000
y	-1.195	13.948	0.000
z	0.000	0.000	5.887

<r²> (average value of r²) Å²

<r²>	191.794
(<r²>)^1/2	13.849

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: mPW1PW91/daug-cc-pVTZ

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/daug-cc-pVTZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)