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 TPSSh/6-311G*

	hartrees
Energy at 0K	-343.444453
Energy at 298.15K	-343.449266
HF Energy	-343.444453
Nuclear repulsion energy	271.336614

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 TPSSh/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'	3282	3161	1.60	146.42	0.16	0.28
2	A'	3257	3137	1.96	72.07	0.29	0.46
3	A'	3244	3125	2.94	85.76	0.73	0.84
4	A'	2899	2792	136.39	156.11	0.33	0.49
5	A'	1758	1693	327.53	121.56	0.34	0.51
6	A'	1602	1543	6.42	4.56	0.53	0.70
7	A'	1510	1454	46.28	80.88	0.32	0.49
8	A'	1435	1383	38.50	43.90	0.40	0.57
9	A'	1401	1350	0.10	17.33	0.12	0.22
10	A'	1288	1241	51.89	6.28	0.45	0.62
11	A'	1251	1205	0.73	8.90	0.32	0.49
12	A'	1191	1147	6.80	3.96	0.14	0.25
13	A'	1111	1070	9.12	11.33	0.28	0.43
14	A'	1050	1011	44.14	3.39	0.37	0.54
15	A'	940	906	18.43	7.14	0.12	0.21
16	A'	894	861	9.98	7.20	0.73	0.84
17	A'	762	734	65.77	1.75	0.65	0.79
18	A'	497	479	0.90	8.61	0.32	0.48
19	A'	194	187	5.26	0.99	0.68	0.81
20	A"	1003	966	0.01	3.92	0.75	0.86
21	A"	883	851	1.19	1.03	0.75	0.86
22	A"	833	802	7.94	0.02	0.75	0.86
23	A"	775	746	66.06	0.09	0.75	0.86
24	A"	651	627	0.68	2.26	0.75	0.86
25	A"	603	581	7.82	0.20	0.75	0.86
26	A"	295	284	12.65	0.56	0.75	0.86
27	A"	135	130	0.98	1.66	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17370.9 cm^-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 16731.6 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 TPSSh/6-311G*

A	B	C
0.27199	0.06979	0.05554

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

Geometric Data calculated at TPSSh/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.509	-0.900
C2	-0.547	-1.743
C3	-1.729	-1.056
C4	0.000	0.371
C5	-1.374	0.320
C6	0.914	1.503
O7	2.126	1.432
H8	-0.298	-2.792
H9	-2.720	-1.483
H10	-2.040	1.170
H11	0.389	2.482

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3509	2.2436	1.3699	2.2438	2.4371	2.8383	2.0571	3.2819	3.2844	3.3841
C2	1.3509		1.3672	2.1838	2.2222	3.5592	4.1505	1.0785	2.1892	3.2735	4.3268
C3	2.2436	1.3672		2.2420	1.4208	3.6785	4.5884	2.2497	1.0796	2.2477	4.1230
C4	1.3699	2.1838	2.2420		1.3748	1.4544	2.3762	3.1777	3.2923	2.1912	2.1458
C5	2.2438	2.2222	1.4208	1.3748		2.5755	3.6726	3.2926	2.2501	1.0805	2.7894
C6	2.4371	3.5592	3.6785	1.4544	2.5755		1.2144	4.4630	4.7035	2.9729	1.1106
O7	2.8383	4.1505	4.5884	2.3762	3.6726	1.2144		4.8710	5.6559	4.1749	2.0296
H8	2.0571	1.0785	2.2497	3.1777	3.2926	4.4630	4.8710		2.7534	4.3284	5.3185
H9	3.2819	2.1892	1.0796	3.2923	2.2501	4.7035	5.6559	2.7534		2.7387	5.0384
H10	3.2844	3.2735	2.2477	2.1912	1.0805	2.9729	4.1749	4.3284	2.7387		2.7607
H11	3.3841	4.3268	4.1230	2.1458	2.7894	1.1106	2.0296	5.3185	5.0384	2.7607

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.260	O1	C2	H8	115.267
O1	C4	C5	109.669	O1	C4	C6	119.251
C2	O1	C4	106.759	C2	C3	C5	105.685
C2	C3	H9	126.550	C3	C2	H8	133.473
C3	C5	C4	106.627	C3	C5	H10	127.435
C4	C5	H10	125.938	C4	C6	O7	125.596
C4	C6	H11	112.866	C5	C3	H9	127.765
C5	C4	C6	131.080	O7	C6	H11	121.538

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.235
2	C	0.005
3	C	-0.254
4	C	0.157
5	C	-0.232
6	C	0.085
7	O	-0.306
8	H	0.216
9	H	0.204
10	H	0.208
11	H	0.152

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

	x	y	z	Total
	-4.000	-1.222	0.000	4.183
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	10.942	2.024	0.000
y	2.024	10.840	0.000
z	0.000	0.000	4.000

<r²> (average value of r²) Å²

<r²>	191.035
(<r²>)^1/2	13.822

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at TPSSh/6-311G*

	hartrees
Energy at 0K	-343.446273
Energy at 298.15K	-343.451078
HF Energy	-343.446273
Nuclear repulsion energy	270.513453

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 TPSSh/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'	3281	3161	1.77	155.74	0.17	0.28
2	A'	3266	3146	0.32	42.43	0.28	0.44
3	A'	3249	3129	2.57	96.49	0.68	0.81
4	A'	2924	2816	125.26	165.28	0.33	0.50
5	A'	1751	1687	267.75	90.30	0.37	0.54
6	A'	1609	1550	57.79	18.46	0.37	0.54
7	A'	1499	1444	116.74	153.96	0.30	0.46
8	A'	1449	1396	1.93	7.11	0.75	0.86
9	A'	1404	1352	14.57	29.31	0.38	0.55
10	A'	1273	1226	27.52	4.22	0.37	0.54
11	A'	1217	1172	3.60	1.80	0.41	0.58
12	A'	1182	1139	13.00	6.57	0.12	0.21
13	A'	1115	1074	22.62	13.80	0.28	0.44
14	A'	1043	1005	40.38	1.95	0.31	0.48
15	A'	956	921	6.98	7.18	0.13	0.24
16	A'	894	861	6.09	6.61	0.75	0.86
17	A'	753	726	73.16	2.75	0.61	0.75
18	A'	492	474	0.88	7.20	0.38	0.55
19	A'	198	191	6.91	0.33	0.42	0.59
20	A"	1011	974	0.03	5.20	0.75	0.86
21	A"	894	861	1.84	1.15	0.75	0.86
22	A"	840	809	10.34	0.01	0.75	0.86
23	A"	771	743	60.21	0.19	0.75	0.86
24	A"	640	617	0.33	0.96	0.75	0.86
25	A"	606	583	11.23	0.43	0.75	0.86
26	A"	258	248	13.92	1.76	0.75	0.86
27	A"	160	154	1.80	1.26	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17367.8 cm^-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 16728.6 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 TPSSh/6-311G*

A	B	C
0.27327	0.06812	0.05453

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

Geometric Data calculated at TPSSh/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.252	-0.281
C2	1.069	-1.620
C3	-0.263	-1.933
C4	0.000	0.290
C5	-0.957	-0.694
C6	-0.068	1.743
O7	-1.110	2.369
H8	1.971	-2.211
H9	-0.687	-2.926
H10	-2.023	-0.525
H11	0.919	2.249

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3516	2.2417	1.3762	2.2472	2.4160	3.5505	2.0592	3.2798	3.2841	2.5515
C2	1.3516		1.3681	2.1887	2.2270	3.5495	4.5457	1.0784	2.1882	3.2797	3.8716
C3	2.2417	1.3681		2.2385	1.4197	3.6809	4.3850	2.2513	1.0798	2.2535	4.3456
C4	1.3762	2.1887	2.2385		1.3726	1.4543	2.3573	3.1840	3.2886	2.1810	2.1636
C5	2.2472	2.2270	1.4197	1.3726		2.5941	3.0674	3.2971	2.2480	1.0794	3.4899
C6	2.4160	3.5495	3.6809	1.4543	2.5941		1.2167	4.4480	4.7096	2.9945	1.1088
O7	3.5505	4.5457	4.3850	2.3573	3.0674	1.2167		5.5201	5.3122	3.0350	2.0331
H8	2.0592	1.0784	2.2513	3.1840	3.2971	4.4480	5.5201		2.7527	4.3349	4.5817
H9	3.2798	2.1882	1.0798	3.2886	2.2480	4.7096	5.3122	2.7527		2.7473	5.4182
H10	3.2841	3.2797	2.2535	2.1810	1.0794	2.9945	3.0350	4.3349	2.7473		4.0435
H11	2.5515	3.8716	4.3456	2.1636	3.4899	1.1088	2.0331	4.5817	5.4182	4.0435

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.024	O1	C2	H8	115.406
O1	C4	C5	109.676	O1	C4	C6	117.175
C2	O1	C4	106.712	C2	C3	C5	106.023
C2	C3	H9	126.344	C3	C2	H8	133.570
C3	C5	C4	106.565	C3	C5	H10	128.253
C4	C5	H10	125.182	C4	C6	O7	123.662
C4	C6	H11	114.488	C5	C3	H9	127.633
C5	C4	C6	133.148	O7	C6	H11	121.850

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.258
2	C	0.002
3	C	-0.252
4	C	0.152
5	C	-0.196
6	C	0.069
7	O	-0.314
8	H	0.215
9	H	0.204
10	H	0.213
11	H	0.164

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

	x	y	z	Total
	1.445	-3.335	0.000	3.635
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	9.017	-1.122	0.000
y	-1.122	12.770	0.000
z	0.000	0.000	3.976

<r²> (average value of r²) Å²

<r²>	193.369
(<r²>)^1/2	13.906

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: TPSSh/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: TPSSh/6-311G*

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)