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 PBEPBE/STO-3G

	hartrees
Energy at 0K	-338.529984
Energy at 298.15K	-338.534150
HF Energy	-338.529984
Nuclear repulsion energy	263.223713

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 PBEPBE/STO-3G

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'	3459	3160	22.39	96.35	0.12	0.22
2	A'	3438	3141	19.03	26.16	0.75	0.86
3	A'	3421	3126	13.24	61.23	0.64	0.78
4	A'	3063	2798	44.50	63.32	0.41	0.59
5	A'	1731	1582	67.50	61.53	0.28	0.43
6	A'	1633	1492	0.92	0.77	0.60	0.75
7	A'	1529	1397	29.28	51.86	0.38	0.55
8	A'	1467	1340	31.91	47.78	0.45	0.62
9	A'	1411	1289	1.03	11.26	0.19	0.31
10	A'	1301	1189	27.66	4.99	0.36	0.53
11	A'	1278	1167	20.47	10.75	0.27	0.42
12	A'	1182	1080	1.54	4.57	0.54	0.70
13	A'	1128	1031	4.86	7.58	0.34	0.51
14	A'	1071	979	17.20	4.87	0.51	0.68
15	A'	934	853	3.84	7.31	0.11	0.20
16	A'	893	816	3.24	5.73	0.71	0.83
17	A'	736	672	36.29	2.24	0.54	0.70
18	A'	482	440	0.96	6.03	0.36	0.52
19	A'	175	160	1.31	0.98	0.64	0.78
20	A"	923	843	1.49	3.94	0.75	0.86
21	A"	893	816	0.00	0.85	0.75	0.86
22	A"	822	751	4.72	1.14	0.75	0.86
23	A"	748	684	28.82	1.11	0.75	0.86
24	A"	611	558	1.12	0.31	0.75	0.86
25	A"	595	544	0.25	1.30	0.75	0.86
26	A"	259	237	4.26	0.28	0.75	0.86
27	A"	122	112	0.38	1.11	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17652.4 cm^-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 16127.2 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 PBEPBE/STO-3G

A	B	C
0.25651	0.06559	0.05224

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

Geometric Data calculated at PBEPBE/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.506	-0.956
C2	-0.646	-1.770
C3	-1.811	-1.011
C4	0.000	0.385
C5	-1.401	0.367
C6	0.992	1.517
O7	2.255	1.401
H8	-0.461	-2.857
H9	-2.840	-1.397
H10	-2.054	1.252
H11	0.454	2.517

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.4109	2.3179	1.4328	2.3210	2.5195	2.9346	2.1333	3.3754	3.3807	3.4730
C2	1.4109		1.3901	2.2491	2.2659	3.6719	4.2977	1.1032	2.2253	3.3335	4.4256
C3	2.3179	1.3901		2.2862	1.4374	3.7743	4.7276	2.2872	1.0992	2.2759	4.1926
C4	1.4328	2.2491	2.2862		1.4011	1.5052	2.4737	3.2744	3.3526	2.2296	2.1802
C5	2.3210	2.2659	1.4374	1.4011		2.6550	3.7996	3.3583	2.2765	1.0999	2.8400
C6	2.5195	3.6719	3.7743	1.5052	2.6550		1.2683	4.6087	4.8141	3.0578	1.1358
O7	2.9346	4.2977	4.7276	2.4737	3.7996	1.2683		5.0505	5.8130	4.3119	2.1187
H8	2.1333	1.1032	2.2872	3.2744	3.3583	4.6087	5.0505		2.7915	4.4072	5.4515
H9	3.3754	2.2253	1.0992	3.3526	2.2765	4.8141	5.8130	2.7915		2.7632	5.1160
H10	3.3807	3.3335	2.2759	2.2296	1.0999	3.0578	4.3119	4.4072	2.7632		2.8094
H11	3.4730	4.4256	4.1926	2.1802	2.8400	1.1358	2.1187	5.4515	5.1160	2.8094

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.689	O1	C2	H8	115.560
O1	C4	C5	109.970	O1	C4	C6	118.065
C2	O1	C4	104.534	C2	C3	C5	106.512
C2	C3	H9	126.349	C3	C2	H8	132.751
C3	C5	C4	107.295	C3	C5	H10	127.009
C4	C5	H10	125.696	C4	C6	O7	126.004
C4	C6	H11	110.502	C5	C3	H9	127.139
C5	C4	C6	131.965	O7	C6	H11	123.494

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/STO-3G Charges (e)

Number	Element	Mulliken
1	O	-0.083
2	C	-0.005
3	C	-0.115
4	C	0.044
5	C	-0.108
6	C	0.048
7	O	-0.149
8	H	0.107
9	H	0.098
10	H	0.098
11	H	0.066

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

	x	y	z	Total
	-2.231	-0.651	0.000	2.324
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.950	-1.451	0.000
y	-1.451	-32.167	0.000
z	0.000	0.000	-36.933

Traceless
	x	y	z
x	-4.400	-1.451	0.000
y	-1.451	5.775	0.000
z	0.000	0.000	-1.375

Polar
3z²-r²	-2.750
x²-y²	-6.783
xy	-1.451
xz	0.000
yz	0.000

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

	x	y	z
x	7.525	1.821	0.000
y	1.821	7.294	0.000
z	0.000	0.000	1.117

<r²> (average value of r²) Å²

<r²>	199.243
(<r²>)^1/2	14.115

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at PBEPBE/STO-3G

	hartrees
Energy at 0K	-338.530416
Energy at 298.15K	-338.534578
HF Energy	-338.530416
Nuclear repulsion energy	262.413961

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 PBEPBE/STO-3G

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'	3460	3161	21.54	92.54	0.12	0.21
2	A'	3440	3143	19.50	26.76	0.70	0.83
3	A'	3421	3125	15.26	61.08	0.63	0.77
4	A'	3065	2800	46.49	65.31	0.42	0.59
5	A'	1731	1582	39.88	41.54	0.29	0.45
6	A'	1637	1495	12.60	2.46	0.28	0.43
7	A'	1520	1389	76.31	95.54	0.32	0.48
8	A'	1474	1347	22.19	41.56	0.50	0.67
9	A'	1422	1299	12.44	9.64	0.61	0.76
10	A'	1292	1181	16.06	3.07	0.44	0.61
11	A'	1252	1144	10.85	6.50	0.17	0.29
12	A'	1173	1071	0.78	4.07	0.55	0.71
13	A'	1131	1033	9.83	8.81	0.32	0.48
14	A'	1063	971	13.49	2.99	0.38	0.55
15	A'	952	870	2.65	7.63	0.12	0.22
16	A'	893	816	2.13	5.37	0.74	0.85
17	A'	733	670	40.93	2.82	0.65	0.79
18	A'	470	430	0.43	6.14	0.38	0.55
19	A'	180	165	1.74	0.25	0.47	0.64
20	A"	926	846	1.60	3.40	0.75	0.86
21	A"	896	818	0.00	0.98	0.75	0.86
22	A"	829	757	5.39	1.71	0.75	0.86
23	A"	746	682	28.33	1.14	0.75	0.86
24	A"	612	559	1.71	0.03	0.75	0.86
25	A"	589	538	0.23	1.10	0.75	0.86
26	A"	240	219	4.96	1.03	0.75	0.86
27	A"	138	126	0.83	0.85	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17641.6 cm^-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 16117.3 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 PBEPBE/STO-3G

A	B	C
0.25805	0.06379	0.05115

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

Geometric Data calculated at PBEPBE/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.308	-0.300
C2	1.069	-1.690
C3	-0.291	-1.977
C4	0.000	0.290
C5	-0.977	-0.714
C6	-0.059	1.794
O7	-1.132	2.472
H8	1.969	-2.328
H9	-0.744	-2.979
H10	-2.064	-0.546
H11	0.978	2.258

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.4109	2.3173	1.4343	2.3216	2.5003	3.6918	2.1337	3.3746	3.3805	2.5791
C2	1.4109		1.3902	2.2504	2.2673	3.6626	4.7080	1.1032	2.2249	3.3359	3.9496
C3	2.3173	1.3902		2.2858	1.4378	3.7786	4.5276	2.2874	1.0993	2.2789	4.4216
C4	1.4343	2.2504	2.2858		1.4005	1.5054	2.4578	3.2760	3.3523	2.2267	2.1979
C5	2.3216	2.2673	1.4378	1.4005		2.6705	3.1891	3.3596	2.2768	1.1001	3.5572
C6	2.5003	3.6626	3.7786	1.5054	2.6705		1.2686	4.5943	4.8218	3.0813	1.1360
O7	3.6918	4.7080	4.5276	2.4578	3.1891	1.2686		5.7144	5.4640	3.1580	2.1202
H8	2.1337	1.1032	2.2874	3.2760	3.3596	4.5943	5.7144		2.7908	4.4097	4.6924
H9	3.3746	2.2249	1.0993	3.3523	2.2768	4.8218	5.4640	2.7908		2.7678	5.5129
H10	3.3805	3.3359	2.2789	2.2267	1.1001	3.0813	3.1580	4.4097	2.7678		4.1370
H11	2.5791	3.9496	4.4216	2.1979	3.5572	1.1360	2.1202	4.6924	5.5129	4.1370

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.637	O1	C2	H8	115.601
O1	C4	C5	109.959	O1	C4	C6	116.518
C2	O1	C4	104.548	C2	C3	C5	106.580
C2	C3	H9	126.285	C3	C2	H8	132.762
C3	C5	C4	107.277	C3	C5	H10	127.284
C4	C5	H10	125.440	C4	C6	O7	124.526
C4	C6	H11	111.867	C5	C3	H9	127.135
C5	C4	C6	133.523	O7	C6	H11	123.607

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/STO-3G Charges (e)

Number	Element	Mulliken
1	O	-0.090
2	C	-0.007
3	C	-0.115
4	C	0.044
5	C	-0.105
6	C	0.048
7	O	-0.150
8	H	0.106
9	H	0.098
10	H	0.104
11	H	0.067

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

	x	y	z	Total
	0.970	-1.891	0.000	2.125
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.276	1.929	0.000
y	1.929	-36.317	0.000
z	0.000	0.000	-36.929

Traceless
	x	y	z
x	1.347	1.929	0.000
y	1.929	-0.215	0.000
z	0.000	0.000	-1.132

Polar
3z²-r²	-2.264
x²-y²	1.041
xy	1.929
xz	0.000
yz	0.000

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

	x	y	z
x	5.709	-1.071	0.000
y	-1.071	9.088	0.000
z	0.000	0.000	1.113

<r²> (average value of r²) Å²

<r²>	202.034
(<r²>)^1/2	14.214

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: PBEPBE/STO-3G

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: PBEPBE/STO-3G

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)