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 B1B95/6-311G*

	hartrees
Energy at 0K	-343.296685
Energy at 298.15K	-343.301555
HF Energy	-343.296685
Nuclear repulsion energy	273.142250

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 B1B95/6-311G*

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'	3306	3169	0.96	145.29	0.15	0.26
2	A'	3285	3149	0.54	56.40	0.36	0.53
3	A'	3273	3137	2.05	81.91	0.70	0.83
4	A'	2934	2812	124.12	145.42	0.32	0.49
5	A'	1822	1747	342.71	127.41	0.34	0.51
6	A'	1638	1570	8.34	9.84	0.44	0.62
7	A'	1537	1474	50.53	98.90	0.30	0.47
8	A'	1458	1398	40.82	41.70	0.41	0.58
9	A'	1411	1353	0.41	14.17	0.11	0.20
10	A'	1325	1270	48.75	7.35	0.38	0.55
11	A'	1263	1211	2.35	9.91	0.43	0.60
12	A'	1219	1168	8.86	3.56	0.12	0.22
13	A'	1128	1081	11.82	11.02	0.32	0.49
14	A'	1052	1008	44.25	4.30	0.35	0.52
15	A'	964	924	18.46	5.21	0.11	0.20
16	A'	903	865	10.53	7.36	0.73	0.84
17	A'	774	742	68.27	1.44	0.73	0.85
18	A'	504	483	1.07	7.48	0.32	0.48
19	A'	196	188	5.65	0.96	0.67	0.81
20	A"	1016	974	0.01	4.25	0.75	0.86
21	A"	896	859	1.42	1.05	0.75	0.86
22	A"	846	811	5.83	0.06	0.75	0.86
23	A"	781	749	68.70	0.09	0.75	0.86
24	A"	664	636	1.09	2.29	0.75	0.86
25	A"	611	586	8.51	0.17	0.75	0.86
26	A"	296	284	13.27	0.56	0.75	0.86
27	A"	136	130	1.20	1.59	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17618.1 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 16888.7 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 B1B95/6-311G*

A	B	C
0.27574	0.07069	0.05627

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.504	-0.893
C2	-0.540	-1.731
C3	-1.718	-1.052
C4	0.000	0.364
C5	-1.364	0.318
C6	0.909	1.495
O7	2.111	1.424
H8	-0.296	-2.779
H9	-2.706	-1.480
H10	-2.027	1.168
H11	0.385	2.472

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3385	2.2273	1.3546	2.2268	2.4224	2.8197	2.0487	3.2631	3.2647	3.3671
C2	1.3385		1.3592	2.1634	2.2087	3.5364	4.1205	1.0766	2.1802	3.2584	4.3032
C3	2.2273	1.3592		2.2261	1.4150	3.6588	4.5592	2.2372	1.0770	2.2419	4.1035
C4	1.3546	2.1634	2.2261		1.3651	1.4510	2.3619	3.1574	3.2746	2.1810	2.1425
C5	2.2268	2.2087	1.4150	1.3651		2.5600	3.6468	3.2767	2.2437	1.0781	2.7747
C6	2.4224	3.5364	3.6588	1.4510	2.5600		1.2038	4.4409	4.6819	2.9546	1.1083
O7	2.8197	4.1205	4.5592	2.3619	3.6468	1.2038		4.8434	5.6244	4.1461	2.0188
H8	2.0487	1.0766	2.2372	3.1574	3.2767	4.4409	4.8434		2.7379	4.3108	5.2951
H9	3.2631	2.1802	1.0770	3.2746	2.2437	4.6819	5.6244	2.7379		2.7342	5.0173
H10	3.2647	3.2584	2.2419	2.1810	1.0781	2.9546	4.1461	4.3108	2.7342		2.7422
H11	3.3671	4.3032	4.1035	2.1425	2.7747	1.1083	2.0188	5.2951	5.0173	2.7422

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.302	O1	C2	H8	115.624
O1	C4	C5	109.919	O1	C4	C6	119.357
C2	O1	C4	106.892	C2	C3	C5	105.508
C2	C3	H9	126.610	C3	C2	H8	133.074
C3	C5	C4	106.379	C3	C5	H10	127.598
C4	C5	H10	126.023	C4	C6	O7	125.408
C4	C6	H11	112.997	C5	C3	H9	127.882
C5	C4	C6	130.724	O7	C6	H11	121.595

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	O	-0.217
2	C	-0.019
3	C	-0.278
4	C	0.134
5	C	-0.247
6	C	0.068
7	O	-0.293
8	H	0.232
9	H	0.223
10	H	0.230
11	H	0.166

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

	x	y	z	Total
	-3.928	-1.128	0.000	4.087
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.398	-2.823	0.000
y	-2.823	-33.347	0.000
z	0.000	0.000	-41.015

Traceless
	x	y	z
x	-6.217	-2.823	0.000
y	-2.823	8.859	0.000
z	0.000	0.000	-2.642

Polar
3z²-r²	-5.284
x²-y²	-10.051
xy	-2.823
xz	0.000
yz	0.000

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

	x	y	z
x	10.642	1.866	0.000
y	1.866	10.470	0.000
z	0.000	0.000	3.964

<r²> (average value of r²) Å²

<r²>	188.860
(<r²>)^1/2	13.743

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-343.298416
Energy at 298.15K	-343.303278
HF Energy	-343.298416
Nuclear repulsion energy	272.310157

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 B1B95/6-311G*

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'	3307	3170	1.08	153.74	0.15	0.26
2	A'	3294	3157	0.01	32.13	0.33	0.50
3	A'	3277	3141	1.50	88.88	0.71	0.83
4	A'	2953	2830	115.44	156.53	0.33	0.49
5	A'	1817	1741	287.58	96.75	0.36	0.53
6	A'	1645	1577	56.68	25.73	0.37	0.54
7	A'	1528	1464	116.66	171.11	0.29	0.45
8	A'	1468	1407	4.00	11.04	0.71	0.83
9	A'	1416	1358	13.89	22.30	0.37	0.54
10	A'	1283	1229	29.61	4.98	0.32	0.48
11	A'	1263	1210	0.80	3.52	0.45	0.62
12	A'	1204	1154	15.51	4.66	0.16	0.27
13	A'	1134	1087	25.17	14.24	0.31	0.47
14	A'	1046	1002	41.55	2.91	0.29	0.45
15	A'	978	938	6.94	5.22	0.15	0.25
16	A'	902	865	6.95	6.49	0.75	0.86
17	A'	762	730	75.48	2.57	0.66	0.79
18	A'	502	481	0.96	6.09	0.38	0.55
19	A'	200	192	7.07	0.35	0.41	0.58
20	A"	1024	982	0.04	5.62	0.75	0.86
21	A"	905	868	2.14	1.26	0.75	0.86
22	A"	853	818	7.26	0.00	0.75	0.86
23	A"	780	748	63.73	0.20	0.75	0.86
24	A"	653	626	0.79	1.01	0.75	0.86
25	A"	614	588	11.94	0.37	0.75	0.86
26	A"	257	247	14.13	1.74	0.75	0.86
27	A"	161	154	2.30	1.18	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17611.2 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 16882.1 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 B1B95/6-311G*

A	B	C
0.27711	0.06899	0.05524

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.245	-0.262
C2	1.085	-1.592
C3	-0.233	-1.926
C4	0.000	0.285
C5	-0.941	-0.701
C6	-0.093	1.733
O7	-1.137	2.337
H8	1.992	-2.172
H9	-0.640	-2.923
H10	-2.007	-0.544
H11	0.884	2.254

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3394	2.2254	1.3600	2.2300	2.4025	3.5255	2.0507	3.2610	3.2640	2.5419
C2	1.3394		1.3599	2.1681	2.2134	3.5277	4.5137	1.0765	2.1791	3.2647	3.8512
C3	2.2254	1.3599		2.2227	1.4142	3.6612	4.3572	2.2388	1.0772	2.2483	4.3261
C4	1.3600	2.1681	2.2227		1.3632	1.4511	2.3459	3.1631	3.2711	2.1710	2.1581
C5	2.2300	2.2134	1.4142	1.3632		2.5777	3.0445	3.2813	2.2418	1.0771	3.4731
C6	2.4025	3.5277	3.6612	1.4511	2.5777		1.2057	4.4270	4.6879	2.9739	1.1071
O7	3.5255	4.5137	4.3572	2.3459	3.0445	1.2057		5.4882	5.2831	3.0090	2.0221
H8	2.0507	1.0765	2.2388	3.1631	3.2813	4.4270	5.4882		2.7374	4.3176	4.5626
H9	3.2610	2.1791	1.0772	3.2711	2.2418	4.6879	5.2831	2.7374		2.7436	5.3964
H10	3.2640	3.2647	2.2483	2.1710	1.0771	2.9739	3.0090	4.3176	2.7436		4.0224
H11	2.5419	3.8512	4.3261	2.1581	3.4731	1.1071	2.0221	4.5626	5.3964	4.0224

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.057	O1	C2	H8	115.741
O1	C4	C5	109.941	O1	C4	C6	117.406
C2	O1	C4	106.860	C2	C3	C5	105.843
C2	C3	H9	126.406	C3	C2	H8	133.201
C3	C5	C4	106.298	C3	C5	H10	128.455
C4	C5	H10	125.246	C4	C6	O7	123.743
C4	C6	H11	114.381	C5	C3	H9	127.750
C5	C4	C6	132.653	O7	C6	H11	121.876

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	O	-0.241
2	C	-0.022
3	C	-0.276
4	C	0.127
5	C	-0.210
6	C	0.053
7	O	-0.300
8	H	0.232
9	H	0.223
10	H	0.237
11	H	0.177

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

	x	y	z	Total
	1.504	-3.190	0.000	3.527
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.229	3.822	0.000
y	3.822	-39.390	0.000
z	0.000	0.000	-40.984

Traceless
	x	y	z
x	1.958	3.822	0.000
y	3.822	0.216	0.000
z	0.000	0.000	-2.174

Polar
3z²-r²	-4.349
x²-y²	1.161
xy	3.822
xz	0.000
yz	0.000

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

	x	y	z
x	8.862	-1.084	0.000
y	-1.084	12.241	0.000
z	0.000	0.000	3.941

<r²> (average value of r²) Å²

<r²>	191.166
(<r²>)^1/2	13.826

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B1B95/6-311G*

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: B1B95/6-311G*

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)