CCCBDB calculation results Page

using model chemistry: B3PW91/6-31G**

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 B3PW91/6-31G**

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3PW91/6-31G**

	hartrees
Energy at 0K	-269.245449
Energy at 298.15K
HF Energy	-269.245449
Nuclear repulsion energy	222.562967

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 B3PW91/6-31G**

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.023	-0.184	0.000
C2	0.000	0.649	0.000
C3	0.546	-1.459	0.000
C4	-1.226	-0.113	0.000
C5	-0.811	-1.457	0.000
C6	0.322	2.098	0.000
H7	1.290	-2.240	0.000
H8	-2.228	0.294	0.000
H9	-1.437	-2.339	0.000
H10	-0.601	2.682	0.000
H11	0.906	2.380	0.883
H12	0.906	2.380	-0.883

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3189	1.3612	2.2499	2.2327	2.3871	2.0733	3.2852	3.2699	3.2936	2.7144	2.7144
C2	1.3189		2.1773	1.4439	2.2573	1.4845	3.1639	2.2560	3.3153	2.1198	2.1443	2.1443
C3	1.3612	2.1773		2.2247	1.3568	3.5639	1.0792	3.2805	2.1689	4.2965	3.9557	3.9557
C4	2.2499	1.4439	2.2247		1.4067	2.6997	3.2947	1.0810	2.2353	2.8645	3.3977	3.3977
C5	2.2327	2.2573	1.3568	1.4067		3.7319	2.2425	2.2522	1.0807	4.1448	4.2961	4.2961
C6	2.3871	1.4845	3.5639	2.6997	3.7319		4.4446	3.1240	4.7728	1.0921	1.0958	1.0958
H7	2.0733	3.1639	1.0792	3.2947	2.2425	4.4446		4.3353	2.7290	5.2725	4.7193	4.7193
H8	3.2852	2.2560	3.2805	1.0810	2.2522	3.1240	4.3353		2.7485	2.8900	3.8671	3.8671
H9	3.2699	3.3153	2.1689	2.2353	1.0807	4.7728	2.7290	2.7485		5.0898	5.3419	5.3419
H10	3.2936	2.1198	4.2965	2.8645	4.1448	1.0921	5.2725	2.8900	5.0898		1.7725	1.7725
H11	2.7144	2.1443	3.9557	3.3977	4.2961	1.0958	4.7193	3.8671	5.3419	1.7725		1.7669
H12	2.7144	2.1443	3.9557	3.3977	4.2961	1.0958	4.7193	3.8671	5.3419	1.7725	1.7669

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	108.966	O1	C2	C6	116.628
O1	C3	C5	110.460	O1	C3	H7	115.846
C2	O1	C3	108.650	C2	C4	C5	104.712
C2	C4	H8	126.019	C2	C6	H10	109.782
C2	C6	H11	111.518	C2	C6	H12	111.518
C3	C5	C6	72.373	C3	C5	H9	125.317
C4	C2	C6	134.406	C4	C5	H9	127.472
C5	C3	H7	133.695	C5	C4	H8	129.269
H10	C6	H11	108.218	H10	C6	H12	108.218
H11	C6	H12	107.459

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.406
2	C	0.287
3	C	0.087
4	C	-0.196
5	C	-0.164
6	C	-0.451
7	H	0.136
8	H	0.121
9	H	0.128
10	H	0.149
11	H	0.155
12	H	0.155

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

	x	y	z	Total
	-0.288	0.330	0.000	0.438
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.508	-0.431	0.000
y	-0.431	-29.621	0.000
z	0.000	0.000	-37.251

Traceless
	x	y	z
x	-0.072	-0.431	0.000
y	-0.431	5.759	0.000
z	0.000	0.000	-5.686

Polar
3z²-r²	-11.373
x²-y²	-3.887
xy	-0.431
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	140.796
(<r²>)^1/2	11.866

	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: B3PW91/6-31G**

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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