CCCBDB calculation results Page

using model chemistry: B3PW91/6-311G*

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 B3PW91/6-311G*

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-269.299961
Energy at 298.15K	-269.306572
HF Energy	-269.299961
Nuclear repulsion energy	222.970334

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3288	3166	2.30
2	A'	3260	3139	3.01
3	A'	3248	3127	6.25
4	A'	3138	3021	13.74
5	A'	3038	2925	33.80
6	A'	1655	1593	15.26
7	A'	1560	1502	17.23
8	A'	1503	1447	10.41
9	A'	1430	1377	6.15
10	A'	1418	1365	0.12
11	A'	1262	1215	13.31
12	A'	1256	1209	5.60
13	A'	1185	1141	20.17
14	A'	1124	1082	5.02
15	A'	1043	1004	23.90
16	A'	996	959	2.30
17	A'	947	912	17.51
18	A'	905	872	3.14
19	A'	664	639	0.70
20	A'	336	324	2.18
21	A"	3092	2976	19.16
22	A"	1486	1431	9.56
23	A"	1068	1028	2.27
24	A"	857	825	0.13
25	A"	802	772	26.59
26	A"	731	704	56.70
27	A"	644	620	2.02
28	A"	617	594	7.27
29	A"	242	233	6.29
30	A"	117	113	0.09

Unscaled Zero Point Vibrational Energy (zpe) 21456.0 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 20655.7 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 B3PW91/6-311G*

A	B	C
0.29562	0.11875	0.08608

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.034	-0.243	0.000
C2	0.000	0.645	0.000
C3	0.497	-1.491	0.000
C4	-1.181	-0.031	0.000
C5	-0.856	-1.425	0.000
C6	0.355	2.084	0.000
H7	1.207	-2.303	0.000
H8	-2.167	0.411	0.000
H9	-1.542	-2.260	0.000
H10	-0.551	2.693	0.000
H11	0.945	2.352	0.882
H12	0.945	2.352	-0.882

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3625	1.3586	2.2248	2.2292	2.4238	2.0675	3.2670	3.2713	3.3359	2.7418	2.7418
C2	1.3625		2.1925	1.3601	2.2393	1.4823	3.1851	2.1795	3.2880	2.1208	2.1414	2.1414
C3	1.3586	2.1925		2.2242	1.3550	3.5775	1.0785	3.2732	2.1790	4.3127	3.9678	3.9678
C4	2.2248	1.3601	2.2242		1.4312	2.6131	3.2960	1.0806	2.2579	2.7952	3.3124	3.3124
C5	2.2292	2.2393	1.3550	1.4312		3.7115	2.2422	2.2554	1.0803	4.1285	4.2758	4.2758
C6	2.4238	1.4823	3.5775	2.6131	3.7115		4.4689	3.0262	4.7394	1.0911	1.0949	1.0949
H7	2.0675	3.1851	1.0785	3.2960	2.2422	4.4689		4.3298	2.7488	5.2958	4.7447	4.7447
H8	3.2670	2.1795	3.2732	1.0806	2.2554	3.0262	4.3298		2.7426	2.7961	3.7722	3.7722
H9	3.2713	3.2880	2.1790	2.2579	1.0803	4.7394	2.7488	2.7426		5.0503	5.3127	5.3127
H10	3.3359	2.1208	4.3127	2.7952	4.1285	1.0911	5.2958	2.7961	5.0503		1.7699	1.7699
H11	2.7418	2.1414	3.9678	3.3124	4.2758	1.0949	4.7447	3.7722	5.3127	1.7699		1.7649
H12	2.7418	2.1414	3.9678	3.3124	4.2758	1.0949	4.7447	3.7722	5.3127	1.7699	1.7649

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	109.597	O1	C2	C6	116.794
O1	C3	C5	110.472	O1	C3	H7	115.579
C2	O1	C3	107.362	C2	C4	C5	106.663
C2	C4	H8	126.118	C2	C6	H10	110.068
C2	C6	H11	111.494	C2	C6	H12	111.494
C3	C5	C6	73.761	C3	C5	H9	126.583
C4	C2	C6	133.609	C4	C5	H9	127.511
C5	C3	H7	133.948	C5	C4	H8	127.219
H10	C6	H11	108.121	H10	C6	H12	108.121
H11	C6	H12	107.404

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	O	-0.254
2	C	0.245
3	C	-0.049
4	C	-0.305
5	C	-0.268
6	C	-0.715
7	H	0.214
8	H	0.203
9	H	0.206
10	H	0.239
11	H	0.242
12	H	0.242

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

	x	y	z	Total
	-0.448	0.334	0.000	0.559
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.942	-0.545	0.000
y	-0.545	-29.907	0.000
z	0.000	0.000	-37.997

Traceless
	x	y	z
x	0.010	-0.545	0.000
y	-0.545	6.062	0.000
z	0.000	0.000	-6.073

Polar
3z²-r²	-12.145
x²-y²	-4.035
xy	-0.545
xz	0.000
yz	0.000

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

	x	y	z
x	8.457	0.386	0.000
y	0.386	10.222	0.000
z	0.000	0.000	4.689

<r²> (average value of r²) Å²

<r²>	140.357
(<r²>)^1/2	11.847

	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: B3PW91/6-311G*

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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