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/6-31+G**

	hartrees
Energy at 0K	-343.222731
Energy at 298.15K	-343.227616
HF Energy	-343.222731
Nuclear repulsion energy	272.118154

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/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	3163	0.11	162.71	0.13	0.23
2	A'	3302	3144	0.90	62.39	0.50	0.66
3	A'	3289	3132	0.95	79.96	0.58	0.74
4	A'	2989	2847	87.68	141.15	0.33	0.49
5	A'	1844	1756	384.01	182.86	0.33	0.49
6	A'	1650	1571	13.32	16.55	0.41	0.58
7	A'	1542	1469	50.36	150.20	0.24	0.39
8	A'	1461	1392	46.84	52.97	0.41	0.58
9	A'	1406	1339	1.51	19.52	0.08	0.15
10	A'	1343	1278	38.19	9.41	0.48	0.65
11	A'	1262	1201	9.46	15.29	0.50	0.67
12	A'	1223	1164	11.41	6.32	0.07	0.13
13	A'	1130	1076	11.17	13.61	0.32	0.48
14	A'	1045	995	43.00	6.82	0.43	0.60
15	A'	973	927	18.99	4.68	0.05	0.09
16	A'	903	860	12.27	8.54	0.74	0.85
17	A'	772	736	69.86	1.53	0.75	0.85
18	A'	505	480	1.30	6.97	0.25	0.39
19	A'	203	193	6.58	1.11	0.66	0.79
20	A"	1018	970	0.24	4.07	0.75	0.86
21	A"	921	877	1.15	1.09	0.75	0.86
22	A"	866	825	4.69	0.50	0.75	0.86
23	A"	793	755	77.95	0.52	0.75	0.86
24	A"	660	628	1.20	1.65	0.75	0.86
25	A"	611	582	8.40	0.22	0.75	0.86
26	A"	287	273	15.68	0.71	0.75	0.86
27	A"	135	129	1.77	1.24	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17727.6 cm^-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 16880.2 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/6-31+G**

A	B	C
0.27335	0.07026	0.05590

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

Geometric Data calculated at M06-2X/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.495	-0.894
C2	-0.556	-1.733
C3	-1.733	-1.042
C4	0.000	0.368
C5	-1.369	0.335
C6	0.928	1.496
O7	2.134	1.398
H8	-0.320	-2.786
H9	-2.726	-1.465
H10	-2.024	1.194
H11	0.424	2.483

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3450	2.2334	1.3556	2.2329	2.4295	2.8175	2.0599	3.2717	3.2729	3.3782
C2	1.3450		1.3647	2.1730	2.2221	3.5540	4.1276	1.0792	2.1866	3.2749	4.3286
C3	2.2334	1.3647		2.2344	1.4252	3.6777	4.5725	2.2444	1.0792	2.2557	4.1333
C4	1.3556	2.1730	2.2344		1.3690	1.4610	2.3693	3.1698	3.2850	2.1868	2.1576
C5	2.2329	2.2221	1.4252	1.3690		2.5730	3.6598	3.2927	2.2549	1.0808	2.7977
C6	2.4295	3.5540	3.6777	1.4610	2.5730		1.2100	4.4605	4.7033	2.9674	1.1077
O7	2.8175	4.1276	4.5725	2.3693	3.6598	1.2100		4.8504	5.6405	4.1630	2.0248
H8	2.0599	1.0792	2.2444	3.1698	3.2927	4.4605	4.8504		2.7449	4.3299	5.3214
H9	3.2717	2.1866	1.0792	3.2850	2.2549	4.7033	5.6405	2.7449		2.7505	5.0511
H10	3.2729	3.2749	2.2557	2.1868	1.0808	2.9674	4.1630	4.3299	2.7505		2.7671
H11	3.3782	4.3286	4.1333	2.1576	2.7977	1.1077	2.0248	5.3214	5.0511	2.7671

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.024	O1	C2	H8	115.940
O1	C4	C5	110.078	O1	C4	C6	119.163
C2	O1	C4	107.149	C2	C3	C5	105.574
C2	C3	H9	126.547	C3	C2	H8	133.036
C3	C5	C4	106.175	C3	C5	H10	127.812
C4	C5	H10	126.013	C4	C6	O7	124.740
C4	C6	H11	113.561	C5	C3	H9	127.880
C5	C4	C6	130.758	O7	C6	H11	121.699

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)

Number	Element	Mulliken
1	O	-0.249
2	C	0.071
3	C	-0.236
4	C	0.047
5	C	0.129
6	C	-0.058
7	O	-0.385
8	H	0.183
9	H	0.181
10	H	0.184
11	H	0.134

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

	x	y	z	Total
	-4.139	-0.885	0.000	4.232
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.882	-2.775	0.000
y	-2.775	-33.482	0.000
z	0.000	0.000	-41.822

Traceless
	x	y	z
x	-7.230	-2.775	0.000
y	-2.775	9.870	0.000
z	0.000	0.000	-2.640

Polar
3z²-r²	-5.280
x²-y²	-11.400
xy	-2.775
xz	0.000
yz	0.000

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

	x	y	z
x	11.622	1.813	0.000
y	1.813	10.980	0.000
z	0.000	0.000	5.243

<r²> (average value of r²) Å²

<r²>	190.490
(<r²>)^1/2	13.802

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at M06-2X/6-31+G**

	hartrees
Energy at 0K	-343.224037
Energy at 298.15K	-343.228892
HF Energy	-343.224037
Nuclear repulsion energy	271.202104

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/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	3164	0.12	166.12	0.14	0.24
2	A'	3308	3150	2.48	40.51	0.26	0.41
3	A'	3296	3139	0.52	88.88	0.74	0.85
4	A'	3006	2863	76.58	149.26	0.32	0.48
5	A'	1839	1751	324.01	141.44	0.35	0.52
6	A'	1660	1580	65.69	39.67	0.36	0.53
7	A'	1534	1461	111.39	251.20	0.25	0.40
8	A'	1467	1397	7.55	16.60	0.67	0.80
9	A'	1411	1343	13.15	23.67	0.38	0.55
10	A'	1287	1225	4.07	8.69	0.28	0.43
11	A'	1275	1214	28.21	7.41	0.60	0.75
12	A'	1205	1147	18.23	8.04	0.15	0.26
13	A'	1136	1082	25.63	17.82	0.33	0.49
14	A'	1039	989	38.77	5.65	0.37	0.54
15	A'	986	938	8.74	5.73	0.12	0.21
16	A'	902	859	8.26	6.73	0.74	0.85
17	A'	760	723	82.02	3.47	0.65	0.78
18	A'	503	479	1.20	5.30	0.28	0.44
19	A'	205	195	7.33	0.48	0.36	0.53
20	A"	1024	975	0.13	5.31	0.75	0.86
21	A"	926	881	1.29	1.45	0.75	0.86
22	A"	872	830	5.31	0.10	0.75	0.86
23	A"	793	755	74.00	0.75	0.75	0.86
24	A"	650	619	1.87	0.66	0.75	0.86
25	A"	611	582	10.35	0.28	0.75	0.86
26	A"	246	234	15.85	1.98	0.75	0.86
27	A"	154	147	4.06	0.89	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17706.7 cm^-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 16860.3 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 M06-2X/6-31+G**

A	B	C
0.27523	0.06842	0.05480

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

Geometric Data calculated at M06-2X/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.240	-0.281
C2	1.067	-1.616
C3	-0.261	-1.932
C4	0.000	0.284
C5	-0.959	-0.690
C6	-0.061	1.744
O7	-1.102	2.363
H8	1.967	-2.211
H9	-0.681	-2.926
H10	-2.025	-0.517
H11	0.922	2.253

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3458	2.2310	1.3624	2.2366	2.4067	3.5325	2.0622	3.2691	3.2733	2.5535
C2	1.3458		1.3650	2.1786	2.2276	3.5439	4.5319	1.0790	2.1849	3.2814	3.8710
C3	2.2310	1.3650		2.2310	1.4248	3.6814	4.3768	2.2453	1.0794	2.2615	4.3485
C4	1.3624	2.1786	2.2310		1.3667	1.4615	2.3536	3.1768	3.2814	2.1775	2.1740
C5	2.2366	2.2276	1.4248	1.3667		2.5944	3.0565	3.2978	2.2534	1.0799	3.4924
C6	2.4067	3.5439	3.6814	1.4615	2.5944		1.2119	4.4443	4.7111	2.9950	1.1066
O7	3.5325	4.5319	4.3768	2.3536	3.0565	1.2119		5.5085	5.3060	3.0242	2.0275
H8	2.0622	1.0790	2.2453	3.1768	3.2978	4.4443	5.5085		2.7434	4.3366	4.5840
H9	3.2691	2.1849	1.0794	3.2814	2.2534	4.7111	5.3060	2.7434		2.7586	5.4212
H10	3.2733	3.2814	2.2615	2.1775	1.0799	2.9950	3.0242	4.3366	2.7586		4.0441
H11	2.5535	3.8710	4.3485	2.1740	3.4924	1.1066	2.0275	4.5840	5.4212	4.0441

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.775	O1	C2	H8	116.089
O1	C4	C5	110.076	O1	C4	C6	116.873
C2	O1	C4	107.112	C2	C3	C5	105.947
C2	C3	H9	126.323	C3	C2	H8	133.137
C3	C5	C4	106.090	C3	C5	H10	128.563
C4	C5	H10	125.347	C4	C6	O7	123.112
C4	C6	H11	114.980	C5	C3	H9	127.730
C5	C4	C6	133.050	O7	C6	H11	121.908

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)

Number	Element	Mulliken
1	O	-0.258
2	C	0.052
3	C	-0.211
4	C	-0.145
5	C	0.185
6	C	0.083
7	O	-0.412
8	H	0.180
9	H	0.181
10	H	0.200
11	H	0.145

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

	x	y	z	Total
	1.557	-3.178	0.000	3.539
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.078	4.349	0.000
y	4.349	-40.302	0.000
z	0.000	0.000	-41.757

Traceless
	x	y	z
x	1.951	4.349	0.000
y	4.349	0.116	0.000
z	0.000	0.000	-2.067

Polar
3z²-r²	-4.134
x²-y²	1.224
xy	4.349
xz	0.000
yz	0.000

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

	x	y	z
x	9.600	-1.128	0.000
y	-1.128	12.859	0.000
z	0.000	0.000	5.187

<r²> (average value of r²) Å²

<r²>	193.051
(<r²>)^1/2	13.894

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: M06-2X/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: M06-2X/6-31+G**

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)