CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/6-31G*

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-269.343714
Energy at 298.15K	-269.350311
HF Energy	-269.343714
Nuclear repulsion energy	222.098956

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3301	3162	2.02
2	A'	3271	3134	2.66
3	A'	3260	3123	5.96
4	A'	3140	3008	12.73
5	A'	3044	2916	32.33
6	A'	1658	1588	11.60
7	A'	1561	1496	15.12
8	A'	1519	1456	10.12
9	A'	1446	1385	3.13
10	A'	1429	1369	1.60
11	A'	1269	1216	5.79
12	A'	1252	1200	12.12
13	A'	1187	1137	15.23
14	A'	1124	1077	6.33
15	A'	1046	1003	18.48
16	A'	1002	960	1.93
17	A'	943	904	18.44
18	A'	902	864	3.64
19	A'	660	632	0.93
20	A'	335	321	1.93
21	A"	3093	2963	18.83
22	A"	1504	1440	6.27
23	A"	1082	1036	2.61
24	A"	859	823	0.18
25	A"	806	772	21.80
26	A"	732	701	36.91
27	A"	639	612	1.85
28	A"	614	588	4.94
29	A"	242	231	4.49
30	A"	126	121	0.10

Unscaled Zero Point Vibrational Energy (zpe) 21522.1 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 20618.1 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 B3LYPultrafine/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 B3LYPultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.038	-0.247	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	-1.427	0.000
C6	0.363	2.092	0.000
H7	1.200	-2.316	0.000
H8	-2.171	0.416	0.000
H9	-1.554	-2.260	0.000
H10	-0.545	2.703	0.000
H11	0.955	2.360	0.884
H12	0.955	2.360	-0.884

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3705	1.3663	2.2337	2.2382	2.4346	2.0759	3.2767	3.2817	3.3473	2.7535	2.7535
C2	1.3705		2.2040	1.3640	2.2477	1.4892	3.1979	2.1830	3.2965	2.1257	2.1502	2.1502
C3	1.3663	2.2040		2.2325	1.3591	3.5946	1.0794	3.2821	2.1839	4.3291	3.9863	3.9863
C4	2.2337	1.3640	2.2325		1.4357	2.6249	3.3050	1.0815	2.2618	2.8048	3.3258	3.3258
C5	2.2382	2.2477	1.3591	1.4357		3.7270	2.2467	2.2601	1.0813	4.1423	4.2929	4.2929
C6	2.4346	1.4892	3.5946	2.6249	3.7270		4.4874	3.0376	4.7551	1.0935	1.0972	1.0972
H7	2.0759	3.1979	1.0794	3.3050	2.2467	4.4874		4.3392	2.7543	5.3135	4.7651	4.7651
H8	3.2767	2.1830	3.2821	1.0815	2.2601	3.0376	4.3392		2.7460	2.8057	3.7852	3.7852
H9	3.2817	3.2965	2.1839	2.2618	1.0813	4.7551	2.7543	2.7460		5.0638	5.3302	5.3302
H10	3.3473	2.1257	4.3291	2.8048	4.1423	1.0935	5.3135	2.8057	5.0638		1.7742	1.7742
H11	2.7535	2.1502	3.9863	3.3258	4.2929	1.0972	4.7651	3.7852	5.3302	1.7742		1.7682
H12	2.7535	2.1502	3.9863	3.3258	4.2929	1.0972	4.7651	3.7852	5.3302	1.7742	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	109.538	O1	C2	C6	116.655
O1	C3	C5	110.415	O1	C3	H7	115.661
C2	O1	C3	107.275	C2	C4	C5	106.774
C2	C4	H8	126.034	C2	C6	H10	109.834
C2	C6	H11	111.582	C2	C6	H12	111.582
C3	C5	C6	73.857	C3	C5	H9	126.616
C4	C2	C6	133.807	C4	C5	H9	127.386
C5	C3	H7	133.924	C5	C4	H8	127.193
H10	C6	H11	108.166	H10	C6	H12	108.166
H11	C6	H12	107.374

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/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	-0.180
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
	-0.469	0.297	0.000	0.555
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.927	-0.455	0.000
y	-0.455	-29.911	0.000
z	0.000	0.000	-37.180

Traceless
	x	y	z
x	-0.381	-0.455	0.000
y	-0.455	5.642	0.000
z	0.000	0.000	-5.261

Polar
3z²-r²	-10.521
x²-y²	-4.016
xy	-0.455
xz	0.000
yz	0.000

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

	x	y	z
x	8.133	0.354	0.000
y	0.354	9.844	0.000
z	0.000	0.000	3.992

<r²> (average value of r²) Å²

<r²>	141.134
(<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: B3LYPultrafine/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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