CCCBDB calculation results Page

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

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/6-311G**

Rotational Constants (cm^-1) from geometry optimized at BLYP/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at BLYP/6-311G**

	hartrees
Energy at 0K	-269.312623
Energy at 298.15K	-269.319061
HF Energy	-269.312623
Nuclear repulsion energy	220.546726

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3188	1.58
2	A'	3171	3158	3.21
3	A'	3159	3147	6.56
4	A'	3039	3027	14.31
5	A'	2948	2937	37.89
6	A'	1576	1570	12.15
7	A'	1485	1479	10.32
8	A'	1453	1447	14.09
9	A'	1381	1376	1.22
10	A'	1359	1354	1.49
11	A'	1216	1211	1.59
12	A'	1180	1176	13.12
13	A'	1125	1121	12.92
14	A'	1058	1054	7.86
15	A'	1009	1006	19.73
16	A'	959	955	2.49
17	A'	895	892	19.38
18	A'	877	874	2.69
19	A'	638	635	0.66
20	A'	328	327	1.99
21	A"	2986	2975	21.87
22	A"	1438	1433	7.32
23	A"	1035	1031	1.55
24	A"	826	823	0.11
25	A"	773	770	24.94
26	A"	694	692	47.10
27	A"	614	612	1.23
28	A"	594	592	5.82
29	A"	229	229	5.21
30	A"	109	109	0.10

Unscaled Zero Point Vibrational Energy (zpe) 20677.6 cm^-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 20597.0 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 BLYP/6-311G**

A	B	C
0.28913	0.11620	0.08420

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

Geometric Data calculated at BLYP/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.050	-0.251	0.000
C2	0.000	0.656	0.000
C3	0.491	-1.516	0.000
C4	-1.192	-0.025	0.000
C5	-0.874	-1.431	0.000
C6	0.369	2.105	0.000
H7	1.197	-2.337	0.000
H8	-2.181	0.421	0.000
H9	-1.571	-2.262	0.000
H10	-0.539	2.721	0.000
H11	0.965	2.369	0.888
H12	0.965	2.369	-0.888

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3872	1.3828	2.2529	2.2566	2.4521	2.0909	3.2999	3.3035	3.3702	2.7680	2.7680
C2	1.3872		2.2263	1.3723	2.2624	1.4952	3.2229	2.1935	3.3140	2.1346	2.1576	2.1576
C3	1.3828	2.2263		2.2480	1.3669	3.6225	1.0828	3.2999	2.1925	4.3603	4.0134	4.0134
C4	2.2529	1.3723	2.2480		1.4420	2.6401	3.3242	1.0851	2.2695	2.8225	3.3422	3.3422
C5	2.2566	2.2624	1.3669	1.4420		3.7479	2.2598	2.2672	1.0848	4.1658	4.3142	4.3142
C6	2.4521	1.4952	3.6225	2.6401	3.7479		4.5179	3.0555	4.7785	1.0974	1.1014	1.1014
H7	2.0909	3.2229	1.0828	3.3242	2.2598	4.5179		4.3606	2.7686	5.3474	4.7947	4.7947
H8	3.2999	2.1935	3.2999	1.0851	2.2672	3.0555	4.3606		2.7520	2.8260	3.8052	3.8052
H9	3.3035	3.3140	2.1925	2.2695	1.0848	4.7785	2.7686	2.7520		5.0892	5.3545	5.3545
H10	3.3702	2.1346	4.3603	2.8225	4.1658	1.0974	5.3474	2.8260	5.0892		1.7813	1.7813
H11	2.7680	2.1576	4.0134	3.3422	4.3142	1.1014	4.7947	3.8052	5.3545	1.7813		1.7754
H12	2.7680	2.1576	4.0134	3.3422	4.3142	1.1014	4.7947	3.8052	5.3545	1.7813	1.7754

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	109.452	O1	C2	C6	116.532
O1	C3	C5	110.300	O1	C3	H7	115.455
C2	O1	C3	106.972	C2	C4	C5	106.985
C2	C4	H8	126.007	C2	C6	H10	109.889
C2	C6	H11	111.492	C2	C6	H12	111.492
C3	C5	C6	74.185	C3	C5	H9	126.443
C4	C2	C6	134.016	C4	C5	H9	127.266
C5	C3	H7	134.245	C5	C4	H8	127.009
H10	C6	H11	108.216	H10	C6	H12	108.216
H11	C6	H12	107.406

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.240
2	C	0.093
3	C	0.053
4	C	-0.139
5	C	-0.144
6	C	-0.242
7	H	0.097
8	H	0.081
9	H	0.088
10	H	0.112
11	H	0.121
12	H	0.121

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

	x	y	z	Total
	-0.450	0.355	0.000	0.574
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.748	-0.470	0.000
y	-0.470	-30.679	0.000
z	0.000	0.000	-38.176

Traceless
	x	y	z
x	-0.320	-0.470	0.000
y	-0.470	5.783	0.000
z	0.000	0.000	-5.463

Polar
3z²-r²	-10.925
x²-y²	-4.069
xy	-0.470
xz	0.000
yz	0.000

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

	x	y	z
x	8.841	0.409	0.000
y	0.409	10.927	0.000
z	0.000	0.000	4.863

<r²> (average value of r²) Å²

<r²>	143.263
(<r²>)^1/2	11.969

	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/6-311G**

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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