CCCBDB calculation results Page

using model chemistry: PBE1PBE/3-21G

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 PBE1PBE/3-21G

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBE1PBE/3-21G

	hartrees
Energy at 0K	-267.550377
Energy at 298.15K	-267.557047
HF Energy	-267.550377
Nuclear repulsion energy	220.836731

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 PBE1PBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3348	3216	0.04
2	A'	3318	3186	0.06
3	A'	3304	3173	2.76
4	A'	3171	3046	5.35
5	A'	3070	2949	15.36
6	A'	1652	1587	16.76
7	A'	1557	1496	1.27
8	A'	1534	1473	24.42
9	A'	1468	1410	6.11
10	A'	1412	1356	1.46
11	A'	1282	1232	8.36
12	A'	1247	1198	11.93
13	A'	1179	1132	11.67
14	A'	1100	1056	8.84
15	A'	1061	1019	13.73
16	A'	1015	975	0.67
17	A'	933	896	3.99
18	A'	915	879	18.25
19	A'	665	638	1.09
20	A'	326	313	2.91
21	A"	3128	3004	9.48
22	A"	1538	1477	10.07
23	A"	1114	1070	9.07
24	A"	923	887	0.00
25	A"	858	824	17.76
26	A"	769	739	78.45
27	A"	649	624	0.25
28	A"	625	600	8.00
29	A"	244	235	8.66
30	A"	113	108	0.17

Unscaled Zero Point Vibrational Energy (zpe) 21758.6 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 20897.0 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 PBE1PBE/3-21G

A	B	C
0.29032	0.11651	0.08446

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

Geometric Data calculated at PBE1PBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.059	-0.249	0.000
C2	0.000	0.660	0.000
C3	0.494	-1.525	0.000
C4	-1.180	-0.022	0.000
C5	-0.862	-1.428	0.000
C6	0.343	2.104	0.000
H7	1.186	-2.347	0.000
H8	-2.165	0.414	0.000
H9	-1.563	-2.246	0.000
H10	-0.573	2.700	0.000
H11	0.934	2.366	0.886
H12	0.934	2.366	-0.886

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3954	1.3954	2.2501	2.2538	2.4588	2.1021	3.2912	3.2959	3.3700	2.7634	2.7634
C2	1.3954		2.2401	1.3628	2.2593	1.4839	3.2327	2.1788	3.2998	2.1186	2.1369	2.1369
C3	1.3954	2.2401		2.2495	1.3591	3.6316	1.0748	3.2909	2.1799	4.3572	4.0142	4.0142
C4	2.2501	1.3628	2.2495		1.4420	2.6151	3.3173	1.0773	2.2568	2.7884	3.3096	3.3096
C5	2.2538	2.2593	1.3591	1.4420		3.7320	2.2446	2.2569	1.0772	4.1381	4.2899	4.2899
C6	2.4588	1.4839	3.6316	2.6151	3.7320		4.5298	3.0242	4.7491	1.0933	1.0968	1.0968
H7	2.1021	3.2327	1.0748	3.3173	2.2446	4.5298		4.3422	2.7513	5.3446	4.8018	4.8018
H8	3.2912	2.1788	3.2909	1.0773	2.2569	3.0242	4.3422		2.7274	2.7851	3.7677	3.7677
H9	3.2959	3.2998	2.1799	2.2568	1.0772	4.7491	2.7513	2.7274		5.0437	5.3185	5.3185
H10	3.3700	2.1186	4.3572	2.7884	4.1381	1.0933	5.3446	2.7851	5.0437		1.7800	1.7800
H11	2.7634	2.1369	4.0142	3.3096	4.2899	1.0968	4.8018	3.7677	5.3185	1.7800		1.7729
H12	2.7634	2.1369	4.0142	3.3096	4.2899	1.0968	4.8018	3.7677	5.3185	1.7800	1.7729

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	109.324	O1	C2	C6	117.262
O1	C3	C5	109.807	O1	C3	H7	116.026
C2	O1	C3	106.768	C2	C4	C5	107.286
C2	C4	H8	126.082	C2	C6	H10	109.651
C2	C6	H11	110.907	C2	C6	H12	110.907
C3	C5	C6	75.229	C3	C5	H9	126.560
C4	C2	C6	133.415	C4	C5	H9	126.625
C5	C3	H7	134.167	C5	C4	H8	126.632
H10	C6	H11	108.733	H10	C6	H12	108.733
H11	C6	H12	107.843

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	O	-0.507
2	C	0.302
3	C	0.051
4	C	-0.274
5	C	-0.295
6	C	-0.700
7	H	0.246
8	H	0.218
9	H	0.223
10	H	0.237
11	H	0.249
12	H	0.249

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

	x	y	z	Total
	-0.631	0.359	0.000	0.726
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.128	-0.483	0.000
y	-0.483	-28.829	0.000
z	0.000	0.000	-38.364

Traceless
	x	y	z
x	-0.531	-0.483	0.000
y	-0.483	7.417	0.000
z	0.000	0.000	-6.886

Polar
3z²-r²	-13.772
x²-y²	-5.299
xy	-0.483
xz	0.000
yz	0.000

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

	x	y	z
x	7.581	0.303	0.000
y	0.303	9.233	0.000
z	0.000	0.000	3.241

<r²> (average value of r²) Å²

<r²>	142.285
(<r²>)^1/2	11.928

	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: PBE1PBE/3-21G

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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