CCCBDB calculation results Page

using model chemistry: PBE1PBE/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 PBE1PBE/6-31G**

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-269.031252
Energy at 298.15K	-269.037898
HF Energy	-269.031252
Nuclear repulsion energy	222.998265

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3327	3171	1.18
2	A'	3301	3146	1.19
3	A'	3289	3135	4.47
4	A'	3177	3028	9.07
5	A'	3071	2927	27.12
6	A'	1682	1603	14.24
7	A'	1584	1510	18.20
8	A'	1519	1448	7.77
9	A'	1450	1382	5.85
10	A'	1437	1369	0.57
11	A'	1292	1231	18.85
12	A'	1270	1211	0.74
13	A'	1210	1153	17.31
14	A'	1141	1088	3.96
15	A'	1053	1004	23.49
16	A'	1005	958	2.03
17	A'	959	914	15.06
18	A'	905	862	3.30
19	A'	669	638	0.89
20	A'	336	321	2.09
21	A"	3133	2986	13.47
22	A"	1500	1429	7.86
23	A"	1077	1027	3.39
24	A"	868	828	0.13
25	A"	811	773	23.14
26	A"	743	708	44.94
27	A"	646	616	2.30
28	A"	620	591	5.39
29	A"	244	232	5.15
30	A"	121	115	0.08

Unscaled Zero Point Vibrational Energy (zpe) 21719.9 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 20701.3 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/6-31G**

A	B	C
0.29546	0.11884	0.08612

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.033	-0.241	0.000
C2	0.000	0.644	0.000
C3	0.499	-1.488	0.000
C4	-1.182	-0.032	0.000
C5	-0.856	-1.425	0.000
C6	0.356	2.083	0.000
H7	1.208	-2.302	0.000
H8	-2.169	0.411	0.000
H9	-1.541	-2.261	0.000
H10	-0.553	2.690	0.000
H11	0.947	2.351	0.884
H12	0.947	2.351	-0.884

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3602	1.3565	2.2247	2.2292	2.4213	2.0681	3.2673	3.2721	3.3327	2.7407	2.7407
C2	1.3602		2.1896	1.3615	2.2387	1.4830	3.1839	2.1811	3.2885	2.1195	2.1434	2.1434
C3	1.3565	2.1896		2.2240	1.3566	3.5745	1.0796	3.2745	2.1817	4.3084	3.9656	3.9656
C4	2.2247	1.3615	2.2240		1.4304	2.6154	3.2965	1.0815	2.2581	2.7934	3.3156	3.3156
C5	2.2292	2.2387	1.3566	1.4304		3.7117	2.2433	2.2566	1.0812	4.1257	4.2769	4.2769
C6	2.4213	1.4830	3.5745	2.6154	3.7117		4.4674	3.0284	4.7409	1.0929	1.0965	1.0965
H7	2.0681	3.1839	1.0796	3.2965	2.2433	4.4674		4.3318	2.7500	5.2934	4.7439	4.7439
H8	3.2673	2.1811	3.2745	1.0815	2.2566	3.0284	4.3318		2.7448	2.7933	3.7752	3.7752
H9	3.2721	3.2885	2.1817	2.2581	1.0812	4.7409	2.7500	2.7448		5.0486	5.3150	5.3150
H10	3.3327	2.1195	4.3084	2.7934	4.1257	1.0929	5.2934	2.7933	5.0486		1.7736	1.7736
H11	2.7407	2.1434	3.9656	3.3156	4.2769	1.0965	4.7439	3.7752	5.3150	1.7736		1.7681
H12	2.7407	2.1434	3.9656	3.3156	4.2769	1.0965	4.7439	3.7752	5.3150	1.7736	1.7681

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	109.653	O1	C2	C6	116.703
O1	C3	C5	110.502	O1	C3	H7	115.725
C2	O1	C3	107.409	C2	C4	C5	106.591
C2	C4	H8	126.072	C2	C6	H10	109.808
C2	C6	H11	111.511	C2	C6	H12	111.511
C3	C5	C6	73.619	C3	C5	H9	126.635
C4	C2	C6	133.645	C4	C5	H9	127.519
C5	C3	H7	133.773	C5	C4	H8	127.337
H10	C6	H11	108.210	H10	C6	H12	108.210
H11	C6	H12	107.462

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.433
2	C	0.334
3	C	0.056
4	C	-0.247
5	C	-0.232
6	C	-0.600
7	H	0.185
8	H	0.171
9	H	0.176
10	H	0.193
11	H	0.198
12	H	0.198

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

	x	y	z	Total
	-0.431	0.317	0.000	0.535
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.591	-0.489	0.000
y	-0.489	-29.557	0.000
z	0.000	0.000	-37.301

Traceless
	x	y	z
x	-0.162	-0.489	0.000
y	-0.489	5.889	0.000
z	0.000	0.000	-5.727

Polar
3z²-r²	-11.454
x²-y²	-4.034
xy	-0.489
xz	0.000
yz	0.000

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

	x	y	z
x	8.079	0.350	0.000
y	0.350	9.731	0.000
z	0.000	0.000	4.012

<r²> (average value of r²) Å²

<r²>	140.029
(<r²>)^1/2	11.833

	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/6-31G**

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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