CCCBDB calculation results Page

using model chemistry: B1B95/6-31G

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 B1B95/6-31G

Rotational Constants (cm^-1) from geometry optimized at B1B95/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B1B95/6-31G

	hartrees
Energy at 0K	-269.147733
Energy at 298.15K	-269.154390
HF Energy	-269.147733
Nuclear repulsion energy	221.504272

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 B1B95/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3373	3217	0.21
2	A'	3332	3178	0.81
3	A'	3318	3164	5.76
4	A'	3187	3039	10.47
5	A'	3078	2935	24.46
6	A'	1687	1609	18.39
7	A'	1575	1502	11.98
8	A'	1537	1466	13.53
9	A'	1469	1401	3.36
10	A'	1428	1362	1.37
11	A'	1287	1227	5.04
12	A'	1268	1209	15.52
13	A'	1189	1134	14.20
14	A'	1114	1062	7.76
15	A'	1072	1023	19.01
16	A'	1015	968	0.62
17	A'	930	887	19.49
18	A'	911	869	5.77
19	A'	669	638	1.22
20	A'	334	318	3.10
21	A"	3146	3001	14.53
22	A"	1522	1451	10.36
23	A"	1108	1056	6.06
24	A"	923	880	0.00
25	A"	854	814	19.29
26	A"	766	731	65.78
27	A"	642	612	0.78
28	A"	619	590	7.50
29	A"	247	236	7.96
30	A"	107	102	0.20

Unscaled Zero Point Vibrational Energy (zpe) 21850.6 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 20839.0 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 B1B95/6-31G

A	B	C
0.29253	0.11709	0.08494

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

Geometric Data calculated at B1B95/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.044	-0.256	0.000
C2	0.000	0.662	0.000
C3	0.481	-1.523	0.000
C4	-1.182	-0.016	0.000
C5	-0.873	-1.418	0.000
C6	0.375	2.092	0.000
H7	1.172	-2.343	0.000
H8	-2.164	0.425	0.000
H9	-1.577	-2.232	0.000
H10	-0.522	2.712	0.000
H11	0.969	2.348	0.882
H12	0.969	2.348	-0.882

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3901	1.3862	2.2389	2.2414	2.4414	2.0914	3.2795	3.2823	3.3556	2.7502	2.7502
C2	1.3901		2.2371	1.3626	2.2557	1.4781	3.2260	2.1770	3.2957	2.1153	2.1349	2.1349
C3	1.3862	2.2371		2.2442	1.3578	3.6162	1.0731	3.2848	2.1769	4.3518	3.9997	3.9997
C4	2.2389	1.3626	2.2442		1.4359	2.6202	3.3107	1.0765	2.2509	2.8065	3.3151	3.3151
C5	2.2414	2.2557	1.3578	1.4359		3.7250	2.2447	2.2504	1.0763	4.1448	4.2838	4.2838
C6	2.4414	1.4781	3.6162	2.6202	3.7250		4.5065	3.0370	4.7438	1.0901	1.0934	1.0934
H7	2.0914	3.2260	1.0731	3.3107	2.2447	4.5065		4.3354	2.7517	5.3317	4.7780	4.7780
H8	3.2795	2.1770	3.2848	1.0765	2.2504	3.0370	4.3354		2.7208	2.8154	3.7800	3.7800
H9	3.2823	3.2957	2.1769	2.2509	1.0763	4.7438	2.7517	2.7208		5.0550	5.3134	5.3134
H10	3.3556	2.1153	4.3518	2.8065	4.1448	1.0901	5.3317	2.8154	5.0550		1.7695	1.7695
H11	2.7502	2.1349	3.9997	3.3151	4.2838	1.0934	4.7780	3.7800	5.3134	1.7695		1.7630
H12	2.7502	2.1349	3.9997	3.3151	4.2838	1.0934	4.7780	3.7800	5.3134	1.7695	1.7630

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	108.839	O1	C2	C6	116.648
O1	C3	C5	109.536	O1	C3	H7	115.937
C2	O1	C3	107.370	C2	C4	C5	107.393
C2	C4	H8	125.992	C2	C6	H10	109.984
C2	C6	H11	111.365	C2	C6	H12	111.365
C3	C5	C6	74.858	C3	C5	H9	126.460
C4	C2	C6	134.514	C4	C5	H9	126.678
C5	C3	H7	134.527	C5	C4	H8	126.615
H10	C6	H11	108.273	H10	C6	H12	108.273
H11	C6	H12	107.459

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken
1	O	-0.520
2	C	0.237
3	C	0.088
4	C	-0.163
5	C	-0.219
6	C	-0.500
7	H	0.189
8	H	0.168
9	H	0.172
10	H	0.174
11	H	0.187
12	H	0.187

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

	x	y	z	Total
	-0.836	0.321	0.000	0.896
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.503	-0.351	0.000
y	-0.351	-28.926	0.000
z	0.000	0.000	-37.562

Traceless
	x	y	z
x	-1.259	-0.351	0.000
y	-0.351	7.106	0.000
z	0.000	0.000	-5.847

Polar
3z²-r²	-11.694
x²-y²	-5.577
xy	-0.351
xz	0.000
yz	0.000

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

	x	y	z
x	7.983	0.340	0.000
y	0.340	9.519	0.000
z	0.000	0.000	3.725

<r²> (average value of r²) Å²

<r²>	141.597
(<r²>)^1/2	11.899

	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: B1B95/6-31G

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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