CCCBDB calculation results Page

using model chemistry: G3B3

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C1	¹A
1	2	yes	CS	¹A^'

State

Conformation

minimum conformation

conformer description

state description

¹A

yes

¹A^'

Conformer 1 (C1)

Jump to S1C2

Energy calculated at G3B3

	hartrees
Energy at 0K	-269.146092
Energy at 298.15K	-269.153123
HF Energy	-269.343717
Nuclear repulsion energy	222.101024

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 B3LYP/6-31G*

Rotational Constants (cm^-1) from geometry optimized at B3LYP/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at G3B3

	hartrees
Energy at 0K	-269.146088
Energy at 298.15K	-269.139629
HF Energy	-269.343708
Nuclear repulsion energy	222.112468

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 B3LYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3302	3170	2.02
2	A'	3273	3143	2.71
3	A'	3261	3131	5.91
4	A'	3140	3016	12.73
5	A'	3044	2924	32.34
6	A'	1658	1592	11.52
7	A'	1562	1500	15.33
8	A'	1519	1459	10.01
9	A'	1446	1388	3.12
10	A'	1429	1372	1.61
11	A'	1270	1219	5.75
12	A'	1253	1203	12.24
13	A'	1187	1140	15.18
14	A'	1124	1079	6.33
15	A'	1047	1005	18.54
16	A'	1001	962	1.89
17	A'	943	906	18.38
18	A'	902	866	3.65
19	A'	660	633	0.93
20	A'	335	322	1.92
21	A"	3094	2971	18.84
22	A"	1503	1444	6.27
23	A"	1081	1038	2.60
24	A"	859	825	0.16
25	A"	806	774	21.84
26	A"	732	703	36.87
27	A"	639	613	1.86
28	A"	614	589	4.96
29	A"	241	232	4.49
30	A"	120	115	0.09

Unscaled Zero Point Vibrational Energy (zpe) 21521.0 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 20666.6 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 B3LYP/6-31G*

A	B	C
0.29353	0.11773	0.08537

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.039	-0.246	0.000
C2	0.000	0.648	0.000
C3	0.494	-1.500	0.000
C4	-1.185	-0.028	0.000
C5	-0.863	-1.428	0.000
C6	0.362	2.093	0.000
H7	1.201	-2.316	0.000
H8	-2.171	0.415	0.000
H9	-1.553	-2.260	0.000
H10	-0.546	2.702	0.000
H11	0.954	2.360	0.884
H12	0.954	2.360	-0.884

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3704	1.3664	2.2338	2.2384	2.4348	2.0759	3.2769	3.2819	3.3472	2.7537	2.7537
C2	1.3704		2.2036	1.3640	2.2477	1.4893	3.1976	2.1833	3.2966	2.1255	2.1503	2.1503
C3	1.3664	2.2036		2.2324	1.3590	3.5946	1.0794	3.2818	2.1839	4.3286	3.9865	3.9865
C4	2.2338	1.3640	2.2324		1.4358	2.6248	3.3048	1.0815	2.2619	2.8040	3.3256	3.3256
C5	2.2384	2.2477	1.3590	1.4358		3.7271	2.2464	2.2600	1.0813	4.1417	4.2930	4.2930
C6	2.4348	1.4893	3.5946	2.6248	3.7271		4.4875	3.0376	4.7551	1.0935	1.0972	1.0972
H7	2.0759	3.1976	1.0794	3.3048	2.2464	4.4875		4.3389	2.7540	5.3132	4.7654	4.7654
H8	3.2769	2.1833	3.2818	1.0815	2.2600	3.0376	4.3389		2.7458	2.8051	3.7852	3.7852
H9	3.2819	3.2966	2.1839	2.2619	1.0813	4.7551	2.7540	2.7458		5.0631	5.3303	5.3303
H10	3.3472	2.1255	4.3286	2.8040	4.1417	1.0935	5.3132	2.8051	5.0631		1.7743	1.7743
H11	2.7537	2.1503	3.9865	3.3256	4.2930	1.0972	4.7654	3.7852	5.3303	1.7743		1.7682
H12	2.7537	2.1503	3.9865	3.3256	4.2930	1.0972	4.7654	3.7852	5.3303	1.7743	1.7682

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	109.897	O1	C2	C6	116.624
O1	C3	C5	110.682	O1	C3	H7	115.847
C2	O1	C3	107.211	C2	C4	C5	106.466
C2	C4	H8	126.416	C2	C6	H10	109.866
C2	C6	H11	111.407	C2	C6	H12	111.407
C3	C5	C6	73.574	C3	C5	H9	126.901
C4	C2	C6	133.479	C4	C5	H9	127.355
C5	C3	H7	133.471	C5	C4	H8	127.117
H10	C6	H11	108.288	H10	C6	H12	108.288
H11	C6	H12	107.466

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.433
2	C	0.346
3	C	0.078
4	C	-0.207
5	C	-0.179
6	C	-0.526
7	H	0.149
8	H	0.132
9	H	0.137
10	H	0.164
11	H	0.170
12	H	0.170

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

	x	y	z	Total
	-0.470	0.296	0.000	0.555
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	141.133
(<r²>)^1/2	11.880

	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: G3B3

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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