CCCBDB calculation results Page

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-31G

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G

	hartrees
Energy at 0K	-268.973773
Energy at 298.15K	-268.980438
HF Energy	-268.973773
Nuclear repulsion energy	221.125047

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 HSEh1PBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3367	3221	0.14
2	A'	3326	3182	0.74
3	A'	3311	3168	5.66
4	A'	3178	3040	10.09
5	A'	3067	2934	25.34
6	A'	1682	1609	18.78
7	A'	1574	1505	11.55
8	A'	1535	1468	13.93
9	A'	1468	1404	3.68
10	A'	1426	1364	1.27
11	A'	1286	1230	4.77
12	A'	1267	1212	15.41
13	A'	1187	1135	13.98
14	A'	1110	1061	7.83
15	A'	1072	1025	19.37
16	A'	1014	970	0.60
17	A'	929	888	18.86
18	A'	917	877	6.17
19	A'	672	643	1.10
20	A'	337	322	3.07
21	A"	3136	3000	14.35
22	A"	1519	1454	10.74
23	A"	1108	1060	6.39
24	A"	920	880	0.00
25	A"	850	813	21.05
26	A"	762	729	67.30
27	A"	643	615	0.75
28	A"	621	594	7.77
29	A"	247	236	8.01
30	A"	109	104	0.20

Unscaled Zero Point Vibrational Energy (zpe) 21818.6 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 20871.7 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 HSEh1PBE/6-31G

A	B	C
0.29136	0.11676	0.08467

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

Geometric Data calculated at HSEh1PBE/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.047	-0.255	0.000
C2	0.000	0.664	0.000
C3	0.483	-1.525	0.000
C4	-1.184	-0.016	0.000
C5	-0.873	-1.421	0.000
C6	0.373	2.095	0.000
H7	1.176	-2.346	0.000
H8	-2.168	0.425	0.000
H9	-1.579	-2.236	0.000
H10	-0.527	2.715	0.000
H11	0.968	2.354	0.883
H12	0.968	2.354	-0.883

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3928	1.3888	2.2434	2.2457	2.4449	2.0950	3.2860	3.2886	3.3612	2.7555	2.7555
C2	1.3928		2.2411	1.3655	2.2597	1.4789	3.2318	2.1813	3.3017	2.1178	2.1382	2.1382
C3	1.3888	2.2411		2.2483	1.3605	3.6213	1.0750	3.2910	2.1811	4.3582	4.0070	4.0070
C4	2.2434	1.3655	2.2483		1.4381	2.6231	3.3168	1.0785	2.2545	2.8091	3.3206	3.3206
C5	2.2457	2.2597	1.3605	1.4381		3.7296	2.2492	2.2544	1.0783	4.1498	4.2910	4.2910
C6	2.4449	1.4789	3.6213	2.6231	3.7296		4.5133	3.0404	4.7502	1.0925	1.0959	1.0959
H7	2.0950	3.2318	1.0750	3.3168	2.2492	4.5133		4.3436	2.7574	5.3401	4.7868	4.7868
H8	3.2860	2.1813	3.2910	1.0785	2.2544	3.0404	4.3436		2.7256	2.8173	3.7859	3.7859
H9	3.2886	3.3017	2.1811	2.2545	1.0783	4.7502	2.7574	2.7256		5.0614	5.3225	5.3225
H10	3.3612	2.1178	4.3582	2.8091	4.1498	1.0925	5.3401	2.8173	5.0614		1.7731	1.7731
H11	2.7555	2.1382	4.0070	3.3206	4.2910	1.0959	4.7868	3.7859	5.3225	1.7731		1.7662
H12	2.7555	2.1382	4.0070	3.3206	4.2910	1.0959	4.7868	3.7859	5.3225	1.7731	1.7662

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	108.841	O1	C2	C6	116.697
O1	C3	C5	109.538	O1	C3	H7	115.907
C2	O1	C3	107.356	C2	C4	C5	107.390
C2	C4	H8	125.979	C2	C6	H10	109.984
C2	C6	H11	111.427	C2	C6	H12	111.427
C3	C5	C6	74.879	C3	C5	H9	126.459
C4	C2	C6	134.461	C4	C5	H9	126.667
C5	C3	H7	134.555	C5	C4	H8	126.631
H10	C6	H11	108.244	H10	C6	H12	108.244
H11	C6	H12	107.388

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	O	-0.519
2	C	0.254
3	C	0.080
4	C	-0.178
5	C	-0.228
6	C	-0.533
7	H	0.197
8	H	0.177
9	H	0.180
10	H	0.182
11	H	0.194
12	H	0.194

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

	x	y	z	Total
	-0.828	0.327	0.000	0.890
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.531	-0.362	0.000
y	-0.362	-28.954	0.000
z	0.000	0.000	-37.715

Traceless
	x	y	z
x	-1.197	-0.362	0.000
y	-0.362	7.169	0.000
z	0.000	0.000	-5.972

Polar
3z²-r²	-11.944
x²-y²	-5.577
xy	-0.362
xz	0.000
yz	0.000

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

	x	y	z
x	8.021	0.346	0.000
y	0.346	9.582	0.000
z	0.000	0.000	3.742

<r²> (average value of r²) Å²

<r²>	142.028
(<r²>)^1/2	11.918

	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: HSEh1PBE/6-31G

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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