CCCBDB calculation results Page

using model chemistry: B1B95/6-311G**

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 B1B95/6-311G**

Rotational Constants (cm^-1) from geometry optimized at B1B95/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B1B95/6-311G**

	hartrees
Energy at 0K	-269.292170
Energy at 298.15K	-269.298826
HF Energy	-269.292170
Nuclear repulsion energy	223.777775

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 B1B95/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3308	3176	0.96
2	A'	3283	3152	1.10
3	A'	3271	3140	4.99
4	A'	3162	3036	10.95
5	A'	3058	2936	28.09
6	A'	1672	1605	16.59
7	A'	1571	1508	19.81
8	A'	1494	1435	6.95
9	A'	1433	1376	7.22
10	A'	1411	1355	0.62
11	A'	1274	1223	18.79
12	A'	1257	1207	0.91
13	A'	1197	1149	20.60
14	A'	1132	1087	4.43
15	A'	1043	1001	25.36
16	A'	994	954	1.81
17	A'	953	915	16.20
18	A'	902	866	3.09
19	A'	666	640	0.80
20	A'	334	321	2.12
21	A"	3117	2993	15.55
22	A"	1473	1414	8.55
23	A"	1061	1019	2.18
24	A"	882	846	0.14
25	A"	820	788	19.13
26	A"	751	721	58.04
27	A"	646	621	1.61
28	A"	619	594	6.67
29	A"	243	234	6.06
30	A"	117	112	0.10

Unscaled Zero Point Vibrational Energy (zpe) 21572.8 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 20712.1 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 B1B95/6-311G**

A	B	C
0.29773	0.11962	0.08671

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

Geometric Data calculated at B1B95/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.029	-0.241	0.000
C2	0.000	0.642	0.000
C3	0.495	-1.485	0.000
C4	-1.178	-0.030	0.000
C5	-0.854	-1.419	0.000
C6	0.356	2.077	0.000
H7	1.199	-2.297	0.000
H8	-2.159	0.413	0.000
H9	-1.535	-2.252	0.000
H10	-0.548	2.682	0.000
H11	0.945	2.338	0.881
H12	0.945	2.338	-0.881

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3560	1.3531	2.2168	2.2208	2.4141	2.0629	3.2546	3.2588	3.3220	2.7273	2.7273
C2	1.3560		2.1834	1.3554	2.2307	1.4787	3.1742	2.1711	3.2759	2.1131	2.1325	2.1325
C3	1.3531	2.1834		2.2173	1.3505	3.5645	1.0750	3.2630	2.1709	4.2958	3.9489	3.9489
C4	2.2168	1.3554	2.2173		1.4270	2.6055	3.2851	1.0766	2.2513	2.7841	3.2996	3.2996
C5	2.2208	2.2307	1.3505	1.4270		3.6995	2.2327	2.2497	1.0764	4.1131	4.2579	4.2579
C6	2.4141	1.4787	3.5645	2.6055	3.6995		4.4548	3.0155	4.7242	1.0879	1.0916	1.0916
H7	2.0629	3.1742	1.0750	3.2851	2.2327	4.4548		4.3155	2.7350	5.2773	4.7254	4.7254
H8	3.2546	2.1711	3.2630	1.0766	2.2497	3.0155	4.3155		2.7371	2.7832	3.7573	3.7573
H9	3.2588	3.2759	2.1709	2.2513	1.0764	4.7242	2.7350	2.7371		5.0324	5.2915	5.2915
H10	3.3220	2.1131	4.2958	2.7841	4.1131	1.0879	5.2773	2.7832	5.0324		1.7672	1.7672
H11	2.7273	2.1325	3.9489	3.2996	4.2579	1.0916	4.7254	3.7573	5.2915	1.7672		1.7621
H12	2.7273	2.1325	3.9489	3.2996	4.2579	1.0916	4.7254	3.7573	5.2915	1.7672	1.7621

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	109.686	O1	C2	C6	116.709
O1	C3	C5	110.454	O1	C3	H7	115.864
C2	O1	C3	107.399	C2	C4	C5	106.559
C2	C4	H8	126.051	C2	C6	H10	109.896
C2	C6	H11	111.237	C2	C6	H12	111.237
C3	C5	C6	73.698	C3	C5	H9	126.526
C4	C2	C6	133.605	C4	C5	H9	127.571
C5	C3	H7	133.682	C5	C4	H8	127.391
H10	C6	H11	108.363	H10	C6	H12	108.363
H11	C6	H12	107.639

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.255
2	C	0.105
3	C	0.054
4	C	-0.182
5	C	-0.177
6	C	-0.289
7	H	0.115
8	H	0.103
9	H	0.110
10	H	0.132
11	H	0.142
12	H	0.142

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

	x	y	z	Total
	-0.424	0.360	0.000	0.557
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.016	-0.502	0.000
y	-0.502	-29.935	0.000
z	0.000	0.000	-37.768

Traceless
	x	y	z
x	-0.164	-0.502	0.000
y	-0.502	5.957	0.000
z	0.000	0.000	-5.793

Polar
3z²-r²	-11.585
x²-y²	-4.081
xy	-0.502
xz	0.000
yz	0.000

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

	x	y	z
x	8.470	0.372	0.000
y	0.372	10.205	0.000
z	0.000	0.000	4.751

<r²> (average value of r²) Å²

<r²>	139.457
(<r²>)^1/2	11.809

	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: B1B95/6-311G**

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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