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 M06-2X/daug-cc-pVDZ

	hartrees
Energy at 0K	-343.268361
Energy at 298.15K	-343.273278
HF Energy	-343.268361
Nuclear repulsion energy	271.917306

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 M06-2X/daug-cc-pVDZ

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'	3310	3310	0.66	163.32	0.11	0.19
2	A'	3291	3291	1.86	52.12	0.43	0.60
3	A'	3280	3280	0.73	79.82	0.62	0.77
4	A'	2977	2977	75.95	142.93	0.28	0.44
5	A'	1828	1828	383.74	177.66	0.32	0.48
6	A'	1643	1643	13.55	16.95	0.40	0.57
7	A'	1538	1538	46.68	152.62	0.21	0.35
8	A'	1452	1452	44.59	45.39	0.42	0.59
9	A'	1389	1389	1.65	19.47	0.10	0.18
10	A'	1334	1334	37.51	9.62	0.44	0.61
11	A'	1248	1248	5.11	13.44	0.43	0.60
12	A'	1211	1211	10.93	5.60	0.07	0.13
13	A'	1121	1121	10.31	13.39	0.27	0.42
14	A'	1034	1034	43.18	6.62	0.39	0.57
15	A'	967	967	17.62	5.35	0.05	0.10
16	A'	902	902	11.72	6.53	0.73	0.84
17	A'	771	771	67.71	1.32	0.74	0.85
18	A'	503	503	1.25	7.35	0.19	0.32
19	A'	202	202	6.43	0.91	0.65	0.78
20	A"	1018	1018	0.25	1.49	0.75	0.86
21	A"	916	916	1.56	0.86	0.75	0.86
22	A"	863	863	2.77	0.70	0.75	0.86
23	A"	789	789	70.89	0.75	0.75	0.86
24	A"	664	664	0.59	0.91	0.75	0.86
25	A"	615	615	8.32	0.20	0.75	0.86
26	A"	292	292	14.84	0.34	0.75	0.86
27	A"	135	135	1.68	1.17	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17645.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17645.2 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 M06-2X/daug-cc-pVDZ

A	B	C
0.27299	0.07014	0.05580

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

Geometric Data calculated at M06-2X/daug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.504	-0.894
C2	-0.543	-1.740
C3	-1.726	-1.057
C4	0.000	0.365
C5	-1.369	0.325
C6	0.915	1.505
O7	2.120	1.422
H8	-0.302	-2.795
H9	-2.718	-1.489
H10	-2.030	1.184
H11	0.395	2.487

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3459	2.2362	1.3562	2.2354	2.4343	2.8245	2.0644	3.2770	3.2775	3.3828
C2	1.3459		1.3658	2.1731	2.2235	3.5571	4.1340	1.0824	2.1897	3.2797	4.3291
C3	2.2362	1.3658		2.2359	1.4267	3.6792	4.5759	2.2467	1.0824	2.2610	4.1298
C4	1.3562	2.1731	2.2359		1.3700	1.4620	2.3694	3.1738	3.2901	2.1892	2.1585
C5	2.2354	2.2235	1.4267	1.3700		2.5712	3.6583	3.2970	2.2602	1.0837	2.7907
C6	2.4343	3.5571	3.6792	1.4620	2.5712		1.2084	4.4688	4.7078	2.9625	1.1106
O7	2.8245	4.1340	4.5759	2.3694	3.6583	1.2084		4.8632	5.6468	4.1574	2.0271
H8	2.0644	1.0824	2.2467	3.1738	3.2970	4.4688	4.8632		2.7466	4.3375	5.3273
H9	3.2770	2.1897	1.0824	3.2901	2.2602	4.7078	5.6468	2.7466		2.7596	5.0497
H10	3.2775	3.2797	2.2610	2.1892	1.0837	2.9625	4.1574	4.3375	2.7596		2.7533
H11	3.3828	4.3291	4.1298	2.1585	2.7907	1.1106	2.0271	5.3273	5.0497	2.7533

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.104	O1	C2	H8	116.040
O1	C4	C5	110.160	O1	C4	C6	119.437
C2	O1	C4	107.072	C2	C3	C5	105.525
C2	C3	H9	126.479	C3	C2	H8	132.856
C3	C5	C4	106.139	C3	C5	H10	127.959
C4	C5	H10	125.902	C4	C6	O7	124.797
C4	C6	H11	113.374	C5	C3	H9	127.995
C5	C4	C6	130.403	O7	C6	H11	121.829

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/daug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.360
2	C	0.691
3	C	1.412
4	C	2.051
5	C	0.399
6	C	0.529
7	O	-0.562
8	H	-1.034
9	H	-1.139
10	H	-1.182
11	H	-0.805

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

	x	y	z	Total
	-4.008	-0.966	0.000	4.123
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.480	-2.896	0.000
y	-2.896	-33.662	0.000
z	0.000	0.000	-41.711

Traceless
	x	y	z
x	-6.793	-2.896	0.000
y	-2.896	9.433	0.000
z	0.000	0.000	-2.640

Polar
3z²-r²	-5.280
x²-y²	-10.818
xy	-2.896
xz	0.000
yz	0.000

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

	x	y	z
x	11.874	1.980	0.000
y	1.980	11.757	0.000
z	0.000	0.000	5.956

<r²> (average value of r²) Å²

<r²>	190.699
(<r²>)^1/2	13.809

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at M06-2X/daug-cc-pVDZ

	hartrees
Energy at 0K	-343.269095
Energy at 298.15K	-343.273973
HF Energy	-343.269095
Nuclear repulsion energy	271.050057

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 M06-2X/daug-cc-pVDZ

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'	3311	3311	0.56	170.41	0.11	0.20
2	A'	3299	3299	3.86	34.43	0.27	0.43
3	A'	3285	3285	0.48	82.97	0.73	0.84
4	A'	2994	2994	69.20	154.00	0.28	0.44
5	A'	1823	1823	316.60	134.75	0.34	0.50
6	A'	1653	1653	68.70	41.23	0.34	0.51
7	A'	1530	1530	102.66	245.52	0.23	0.37
8	A'	1457	1457	5.59	13.71	0.70	0.82
9	A'	1399	1399	13.96	23.36	0.35	0.52
10	A'	1275	1275	11.92	6.73	0.14	0.24
11	A'	1263	1263	14.81	7.89	0.72	0.84
12	A'	1196	1196	15.04	8.07	0.13	0.22
13	A'	1128	1128	25.91	17.23	0.26	0.42
14	A'	1028	1028	41.47	5.53	0.35	0.51
15	A'	980	980	9.11	6.27	0.11	0.20
16	A'	901	901	7.49	5.12	0.75	0.85
17	A'	758	758	78.99	2.85	0.60	0.75
18	A'	501	501	1.12	5.34	0.24	0.38
19	A'	203	203	7.08	0.37	0.23	0.38
20	A"	1026	1026	0.19	2.19	0.75	0.86
21	A"	920	920	1.46	1.13	0.75	0.86
22	A"	865	865	3.62	0.32	0.75	0.86
23	A"	789	789	67.69	1.02	0.75	0.86
24	A"	653	653	0.98	0.46	0.75	0.86
25	A"	614	614	10.37	0.28	0.75	0.86
26	A"	246	246	14.53	1.50	0.75	0.86
27	A"	154	154	3.93	0.88	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17624.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17624.5 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 M06-2X/daug-cc-pVDZ

A	B	C
0.27464	0.06839	0.05476

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

Geometric Data calculated at M06-2X/daug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.243	-0.276
C2	1.074	-1.611
C3	-0.253	-1.934
C4	0.000	0.284
C5	-0.957	-0.693
C6	-0.069	1.745
O7	-1.113	2.357
H8	1.978	-2.207
H9	-0.670	-2.933
H10	-2.026	-0.522
H11	0.913	2.261

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3459	2.2333	1.3632	2.2391	2.4098	3.5334	2.0661	3.2740	3.2784	2.5583
C2	1.3459		1.3664	2.1786	2.2290	3.5460	4.5315	1.0822	2.1885	3.2861	3.8757
C3	2.2333	1.3664		2.2323	1.4259	3.6837	4.3763	2.2479	1.0826	2.2659	4.3540
C4	1.3632	2.1786	2.2323		1.3679	1.4629	2.3532	3.1807	3.2861	2.1809	2.1777
C5	2.2391	2.2290	1.4259	1.3679		2.5953	3.0547	3.3020	2.2579	1.0829	3.4966
C6	2.4098	3.5460	3.6837	1.4629	2.5953		1.2101	4.4509	4.7168	2.9955	1.1095
O7	3.5334	4.5315	4.3763	2.3532	3.0547	1.2101		5.5124	5.3088	3.0211	2.0286
H8	2.0661	1.0822	2.2479	3.1807	3.3020	4.4509	5.5124		2.7455	4.3439	4.5931
H9	3.2740	2.1885	1.0826	3.2861	2.2579	4.7168	5.3088	2.7455		2.7659	5.4300
H10	3.2784	3.2861	2.2659	2.1809	1.0829	2.9955	3.0211	4.3439	2.7659		4.0483
H11	2.5583	3.8757	4.3540	2.1777	3.4966	1.1095	2.0286	4.5931	5.4300	4.0483

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.847	O1	C2	H8	116.204
O1	C4	C5	110.137	O1	C4	C6	116.967
C2	O1	C4	107.060	C2	C3	C5	105.908
C2	C3	H9	126.279	C3	C2	H8	132.950
C3	C5	C4	106.048	C3	C5	H10	128.640
C4	C5	H10	125.312	C4	C6	O7	123.092
C4	C6	H11	114.989	C5	C3	H9	127.813
C5	C4	C6	132.896	O7	C6	H11	121.920

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/daug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.001
2	C	1.058
3	C	1.671
4	C	1.113
5	C	-0.098
6	C	0.993
7	O	-0.536
8	H	-1.073
9	H	-1.071
10	H	-1.085
11	H	-0.972

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

	x	y	z	Total
	1.576	-3.078	0.000	3.458
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.908	4.264	0.000
y	4.264	-40.155	0.000
z	0.000	0.000	-41.671

Traceless
	x	y	z
x	2.006	4.264	0.000
y	4.264	0.134	0.000
z	0.000	0.000	-2.140

Polar
3z²-r²	-4.280
x²-y²	1.247
xy	4.264
xz	0.000
yz	0.000

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

	x	y	z
x	9.939	-1.162	0.000
y	-1.162	13.578	0.000
z	0.000	0.000	5.911

<r²> (average value of r²) Å²

<r²>	193.121
(<r²>)^1/2	13.897

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: M06-2X/daug-cc-pVDZ

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: M06-2X/daug-cc-pVDZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)