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 B1B95/6-31+G**

	hartrees
Energy at 0K	-343.236630
Energy at 298.15K	-343.241498
HF Energy	-343.236630
Nuclear repulsion energy	272.512151

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 B1B95/6-31+G**

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'	3322	3178	0.01	158.17	0.13	0.24
2	A'	3302	3158	0.26	60.25	0.39	0.56
3	A'	3289	3147	1.05	82.14	0.67	0.80
4	A'	2966	2837	94.72	143.08	0.34	0.51
5	A'	1812	1733	394.51	178.85	0.33	0.50
6	A'	1637	1566	12.27	8.54	0.47	0.64
7	A'	1536	1469	51.74	131.17	0.25	0.41
8	A'	1460	1396	41.77	44.31	0.45	0.62
9	A'	1405	1344	0.29	20.77	0.09	0.17
10	A'	1335	1277	44.94	8.97	0.43	0.60
11	A'	1264	1209	4.51	12.81	0.39	0.56
12	A'	1222	1169	7.97	4.76	0.07	0.13
13	A'	1128	1079	12.56	13.82	0.22	0.36
14	A'	1051	1006	45.25	4.84	0.45	0.62
15	A'	965	923	18.24	6.39	0.06	0.11
16	A'	895	856	12.26	7.81	0.74	0.85
17	A'	771	738	65.17	1.42	0.68	0.81
18	A'	504	482	1.12	8.02	0.26	0.41
19	A'	199	191	6.33	1.10	0.67	0.80
20	A"	1011	967	0.18	2.79	0.75	0.86
21	A"	906	867	1.19	0.89	0.75	0.86
22	A"	853	816	4.24	0.86	0.75	0.86
23	A"	784	750	75.35	1.08	0.75	0.86
24	A"	658	629	0.80	1.47	0.75	0.86
25	A"	606	580	7.96	0.17	0.75	0.86
26	A"	293	281	14.80	0.61	0.75	0.86
27	A"	137	131	1.53	1.21	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17654.9 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 16888.6 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 B1B95/6-31+G**

A	B	C
0.27439	0.07042	0.05604

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

Geometric Data calculated at B1B95/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.504	-0.892
C2	-0.540	-1.735
C3	-1.721	-1.053
C4	0.000	0.367
C5	-1.369	0.319
C6	0.909	1.498
O7	2.119	1.423
H8	-0.298	-2.785
H9	-2.710	-1.483
H10	-2.032	1.170
H11	0.389	2.475

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3414	2.2311	1.3563	2.2306	2.4244	2.8234	2.0552	3.2678	3.2692	3.3699
C2	1.3414		1.3636	2.1697	2.2146	3.5424	4.1285	1.0776	2.1845	3.2657	4.3114
C3	2.2311	1.3636		2.2315	1.4168	3.6641	4.5698	2.2414	1.0780	2.2451	4.1117
C4	1.3563	2.1697	2.2315		1.3699	1.4509	2.3679	3.1655	3.2811	2.1854	2.1443
C5	2.2306	2.2146	1.4168	1.3699		2.5646	3.6587	3.2833	2.2462	1.0791	2.7823
C6	2.4244	3.5424	3.6641	1.4509	2.5646		1.2127	4.4494	4.6883	2.9592	1.1071
O7	2.8234	4.1285	4.5698	2.3679	3.6587	1.2127		4.8528	5.6362	4.1591	2.0248
H8	2.0552	1.0776	2.2414	3.1655	3.2833	4.4494	4.8528		2.7410	4.3185	5.3049
H9	3.2678	2.1845	1.0780	3.2811	2.2462	4.6883	5.6362	2.7410		2.7383	5.0272
H10	3.2692	3.2657	2.2451	2.1854	1.0791	2.9592	4.1591	4.3185	2.7383		2.7508
H11	3.3699	4.3114	4.1117	2.1443	2.7823	1.1071	2.0248	5.3049	5.0272	2.7508

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.132	O1	C2	H8	115.901
O1	C4	C5	109.816	O1	C4	C6	119.415
C2	O1	C4	107.077	C2	C3	C5	105.577
C2	C3	H9	126.533	C3	C2	H8	132.967
C3	C5	C4	106.397	C3	C5	H10	127.667
C4	C5	H10	125.936	C4	C6	O7	125.249
C4	C6	H11	113.234	C5	C3	H9	127.889
C5	C4	C6	130.769	O7	C6	H11	121.516

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)

Number	Element	Mulliken
1	O	-0.219
2	C	0.070
3	C	-0.223
4	C	0.075
5	C	0.196
6	C	-0.148
7	O	-0.394
8	H	0.173
9	H	0.170
10	H	0.173
11	H	0.127

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

	x	y	z	Total
	-4.277	-1.122	0.000	4.421
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.636	-3.049	0.000
y	-3.049	-33.641	0.000
z	0.000	0.000	-41.376

Traceless
	x	y	z
x	-7.127	-3.049	0.000
y	-3.049	9.365	0.000
z	0.000	0.000	-2.238

Polar
3z²-r²	-4.476
x²-y²	-10.995
xy	-3.049
xz	0.000
yz	0.000

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

	x	y	z
x	11.756	2.051	0.000
y	2.051	11.252	0.000
z	0.000	0.000	5.241

<r²> (average value of r²) Å²

<r²>	189.930
(<r²>)^1/2	13.782

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B1B95/6-31+G**

	hartrees
Energy at 0K	-343.237866
Energy at 298.15K	-343.242708
HF Energy	-343.237866
Nuclear repulsion energy	271.615675

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 B1B95/6-31+G**

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'	3323	3178	0.06	166.15	0.14	0.24
2	A'	3310	3166	1.15	34.99	0.32	0.49
3	A'	3295	3152	0.69	88.76	0.72	0.84
4	A'	2983	2854	83.48	147.58	0.34	0.51
5	A'	1805	1727	331.03	141.11	0.35	0.52
6	A'	1646	1574	67.39	25.03	0.39	0.56
7	A'	1528	1462	123.20	227.15	0.26	0.42
8	A'	1465	1401	3.04	12.03	0.73	0.85
9	A'	1413	1352	12.52	23.88	0.38	0.55
10	A'	1283	1227	29.80	5.98	0.31	0.47
11	A'	1268	1213	0.55	6.87	0.45	0.62
12	A'	1206	1153	16.64	5.26	0.14	0.24
13	A'	1134	1085	26.36	17.67	0.21	0.35
14	A'	1045	1000	40.76	3.57	0.37	0.54
15	A'	977	935	7.16	7.51	0.10	0.18
16	A'	895	856	7.64	6.50	0.73	0.85
17	A'	758	725	75.55	3.30	0.57	0.72
18	A'	502	480	0.99	6.14	0.29	0.45
19	A'	202	193	7.27	0.50	0.39	0.56
20	A"	1018	973	0.09	4.04	0.75	0.86
21	A"	914	874	1.52	1.14	0.75	0.86
22	A"	859	822	5.78	0.35	0.75	0.86
23	A"	783	749	70.16	1.44	0.75	0.86
24	A"	645	617	1.35	0.55	0.75	0.86
25	A"	607	580	10.25	0.22	0.75	0.86
26	A"	250	239	15.24	1.88	0.75	0.86
27	A"	158	151	3.21	0.84	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17634.4 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 16869.0 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 B1B95/6-31+G**

A	B	C
0.27598	0.06861	0.05495

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

Geometric Data calculated at B1B95/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.237	-0.289
C2	1.054	-1.618
C3	-0.275	-1.926
C4	0.000	0.285
C5	-0.962	-0.687
C6	-0.049	1.736
O7	-1.083	2.373
H8	1.949	-2.219
H9	-0.701	-2.916
H10	-2.025	-0.511
H11	0.939	2.231

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3421	2.2285	1.3633	2.2342	2.3982	3.5309	2.0573	3.2649	3.2696	2.5372
C2	1.3421		1.3641	2.1757	2.2201	3.5306	4.5276	1.0775	2.1829	3.2721	3.8510
C3	2.2285	1.3641		2.2281	1.4161	3.6685	4.3746	2.2427	1.0782	2.2505	4.3308
C4	1.3633	2.1757	2.2281		1.3677	1.4513	2.3524	3.1728	3.2774	2.1763	2.1608
C5	2.2342	2.2201	1.4161	1.3677		2.5890	3.0632	3.2885	2.2443	1.0781	3.4830
C6	2.3982	3.5306	3.6685	1.4513	2.5890		1.2146	4.4305	4.6975	2.9921	1.1059
O7	3.5309	4.5276	4.3746	2.3524	3.0632	1.2146		5.5026	5.3037	3.0348	2.0273
H8	2.0573	1.0775	2.2427	3.1728	3.2885	4.4305	5.5026		2.7397	4.3251	4.5629
H9	3.2649	2.1829	1.0782	3.2774	2.2443	4.6975	5.3037	2.7397		2.7457	5.4026
H10	3.2696	3.2721	2.2505	2.1763	1.0781	2.9921	3.0348	4.3251	2.7457		4.0385
H11	2.5372	3.8510	4.3308	2.1608	3.4830	1.1059	2.0273	4.5629	5.4026	4.0385

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.864	O1	C2	H8	116.054
O1	C4	C5	109.787	O1	C4	C6	116.838
C2	O1	C4	107.062	C2	C3	C5	105.965
C2	C3	H9	126.302	C3	C2	H8	133.083
C3	C5	C4	106.322	C3	C5	H10	128.401
C4	C5	H10	125.277	C4	C6	O7	123.628
C4	C6	H11	114.668	C5	C3	H9	127.733
C5	C4	C6	133.375	O7	C6	H11	121.704

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)

Number	Element	Mulliken
1	O	-0.223
2	C	0.051
3	C	-0.199
4	C	-0.162
5	C	0.264
6	C	0.025
7	O	-0.420
8	H	0.171
9	H	0.170
10	H	0.187
11	H	0.136

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

	x	y	z	Total
	1.542	-3.443	0.000	3.772
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.782	4.367	0.000
y	4.367	-40.505	0.000
z	0.000	0.000	-41.314

Traceless
	x	y	z
x	2.128	4.367	0.000
y	4.367	-0.457	0.000
z	0.000	0.000	-1.670

Polar
3z²-r²	-3.341
x²-y²	1.723
xy	4.367
xz	0.000
yz	0.000

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

	x	y	z
x	9.576	-1.229	0.000
y	-1.229	13.323	0.000
z	0.000	0.000	5.185

<r²> (average value of r²) Å²

<r²>	192.443
(<r²>)^1/2	13.872

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B1B95/6-31+G**

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: B1B95/6-31+G**

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)