CCCBDB calculation results Page

using model chemistry: BLYP/6-31G**

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	CS	¹A^'

State

Conformation

minimum conformation

conformer description

state description

yes

¹A^'

Conformer 1 (C1)

Jump to S1C2

Vibrational Frequencies calculated at BLYP/6-31G**

Rotational Constants (cm^-1) from geometry optimized at BLYP/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-269.243796
Energy at 298.15K	-269.250214
HF Energy	-269.243796
Nuclear repulsion energy	220.224483

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 BLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3215	3190	2.24
2	A'	3187	3162	3.78
3	A'	3175	3151	6.41
4	A'	3059	3036	12.98
5	A'	2961	2939	37.38
6	A'	1592	1580	9.72
7	A'	1501	1490	12.23
8	A'	1465	1454	10.29
9	A'	1391	1380	2.49
10	A'	1375	1364	1.43
11	A'	1225	1215	1.11
12	A'	1194	1185	13.39
13	A'	1139	1130	11.06
14	A'	1073	1065	6.51
15	A'	1016	1009	18.41
16	A'	964	956	1.70
17	A'	900	893	16.95
18	A'	873	866	3.34
19	A'	638	633	0.85
20	A'	326	324	1.84
21	A"	3007	2983	21.12
22	A"	1450	1439	5.14
23	A"	1039	1031	2.24
24	A"	822	816	0.18
25	A"	773	767	21.39
26	A"	692	687	30.40
27	A"	612	607	1.26
28	A"	592	588	3.35
29	A"	231	229	3.97
30	A"	111	110	0.09

Unscaled Zero Point Vibrational Energy (zpe) 20797.6 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 20637.5 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 BLYP/6-31G**

A	B	C
0.28806	0.11592	0.08397

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.051	-0.251	0.000
C2	0.000	0.656	0.000
C3	0.492	-1.516	0.000
C4	-1.194	-0.027	0.000
C5	-0.876	-1.434	0.000
C6	0.370	2.107	0.000
H7	1.200	-2.339	0.000
H8	-2.185	0.421	0.000
H9	-1.574	-2.267	0.000
H10	-0.540	2.723	0.000
H11	0.967	2.376	0.889
H12	0.967	2.376	-0.889

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3889	1.3832	2.2569	2.2611	2.4541	2.0936	3.3059	3.3103	3.3729	2.7747	2.7747
C2	1.3889		2.2276	1.3757	2.2659	1.4968	3.2270	2.1978	3.3202	2.1358	2.1638	2.1638
C3	1.3832	2.2276		2.2502	1.3705	3.6249	1.0854	3.3051	2.1987	4.3628	4.0206	4.0206
C4	2.2569	1.3757	2.2502		1.4426	2.6454	3.3287	1.0876	2.2724	2.8258	3.3514	3.3514
C5	2.2611	2.2659	1.3705	1.4426		3.7531	2.2645	2.2707	1.0874	4.1697	4.3241	4.3241
C6	2.4541	1.4968	3.6249	2.6454	3.7531		4.5227	3.0611	4.7863	1.0994	1.1035	1.1035
H7	2.0936	3.2270	1.0854	3.3287	2.2645	4.5227		4.3681	2.7749	5.3527	4.8042	4.8042
H8	3.3059	2.1978	3.3051	1.0876	2.2707	3.0611	4.3681		2.7570	2.8285	3.8137	3.8137
H9	3.3103	3.3202	2.1987	2.2724	1.0874	4.7863	2.7749	2.7570		5.0955	5.3669	5.3669
H10	3.3729	2.1358	4.3628	2.8258	4.1697	1.0994	5.3527	2.8285	5.0955		1.7834	1.7834
H11	2.7747	2.1638	4.0206	3.3514	4.3241	1.1035	4.8042	3.8137	5.3669	1.7834		1.7771
H12	2.7747	2.1638	4.0206	3.3514	4.3241	1.1035	4.8042	3.8137	5.3669	1.7834	1.7771

picture of 2-methylfuran state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	109.450	O1	C2	C6	116.468
O1	C3	C5	110.391	O1	C3	H7	115.477
C2	O1	C3	106.944	C2	C4	C5	107.005
C2	C4	H8	125.914	C2	C6	H10	109.753
C2	C6	H11	111.740	C2	C6	H12	111.740
C3	C5	C6	74.066	C3	C5	H9	126.514
C4	C2	C6	134.082	C4	C5	H9	127.276
C5	C3	H7	134.132	C5	C4	H8	127.081
H10	C6	H11	108.100	H10	C6	H12	108.100
H11	C6	H12	107.259

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.408
2	C	0.308
3	C	0.129
4	C	-0.119
5	C	-0.099
6	C	-0.354
7	H	0.079
8	H	0.058
9	H	0.063
10	H	0.109
11	H	0.116
12	H	0.116

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

	x	y	z	Total
	-0.427	0.349	0.000	0.551
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.136	-0.399	0.000
y	-0.399	-30.140	0.000
z	0.000	0.000	-37.148

Traceless
	x	y	z
x	-0.491	-0.399	0.000
y	-0.399	5.501	0.000
z	0.000	0.000	-5.010

Polar
3z²-r²	-10.020
x²-y²	-3.995
xy	-0.399
xz	0.000
yz	0.000

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

	x	y	z
x	8.403	0.373	0.000
y	0.373	10.427	0.000
z	0.000	0.000	4.104

<r²> (average value of r²) Å²

<r²>	143.167
(<r²>)^1/2	11.965

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H6O (2-methylfuran)

using model chemistry: BLYP/6-31G**

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

All results from a given calculation for C₅H₆O (2-methylfuran)