CCCBDB calculation results Page

using model chemistry: BLYP/6-31+G**

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 BLYP/6-31+G**

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

Geometric Data calculated at BLYP/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at BLYP/6-31+G**

	hartrees
Energy at 0K	-269.257803
Energy at 298.15K	-269.264225
HF Energy	-269.257803
Nuclear repulsion energy	219.956753

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 BLYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3217	3200	0.73
2	A'	3185	3168	2.33
3	A'	3174	3157	6.31
4	A'	3052	3035	13.17
5	A'	2957	2941	39.71
6	A'	1578	1570	10.41
7	A'	1488	1480	16.14
8	A'	1454	1446	14.29
9	A'	1383	1376	1.78
10	A'	1362	1355	2.25
11	A'	1218	1212	1.73
12	A'	1183	1176	14.24
13	A'	1130	1124	15.29
14	A'	1063	1058	7.19
15	A'	1012	1006	20.88
16	A'	959	954	3.23
17	A'	894	890	19.66
18	A'	870	865	3.08
19	A'	635	632	0.51
20	A'	328	327	2.28
21	A"	3002	2986	17.38
22	A"	1441	1434	7.68
23	A"	1034	1028	0.91
24	A"	826	822	0.06
25	A"	769	765	30.13
26	A"	692	688	59.04
27	A"	608	605	1.47
28	A"	588	585	5.04
29	A"	232	231	6.01
30	A"	117	116	0.16

Unscaled Zero Point Vibrational Energy (zpe) 20726.1 cm^-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 20616.2 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 BLYP/6-31+G**

A	B	C
0.28764	0.11557	0.08375

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

Geometric Data calculated at BLYP/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.050	-0.252	0.000
C2	0.000	0.659	0.000
C3	0.492	-1.521	0.000
C4	-1.196	-0.025	0.000
C5	-0.878	-1.434	0.000
C6	0.375	2.109	0.000
H7	1.199	-2.343	0.000
H8	-2.187	0.424	0.000
H9	-1.577	-2.267	0.000
H10	-0.535	2.727	0.000
H11	0.971	2.374	0.890
H12	0.971	2.374	-0.890

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3909	1.3860	2.2576	2.2619	2.4561	2.0964	3.3071	3.3115	3.3753	2.7746	2.7746
C2	1.3909		2.2348	1.3776	2.2703	1.4973	3.2335	2.1996	3.3248	2.1362	2.1627	2.1627
C3	1.3860	2.2348		2.2550	1.3726	3.6316	1.0853	3.3099	2.1997	4.3705	4.0242	4.0242
C4	2.2576	1.3776	2.2550		1.4448	2.6495	3.3337	1.0879	2.2749	2.8305	3.3533	3.3533
C5	2.2619	2.2703	1.3726	1.4448		3.7583	2.2679	2.2726	1.0877	4.1759	4.3265	4.3265
C6	2.4561	1.4973	3.6316	2.6495	3.7583		4.5282	3.0664	4.7921	1.1000	1.1039	1.1039
H7	2.0964	3.2335	1.0853	3.3337	2.2679	4.5282		4.3732	2.7780	5.3594	4.8065	4.8065
H8	3.3071	2.1996	3.3099	1.0879	2.2726	3.0664	4.3732		2.7592	2.8350	3.8174	3.8174
H9	3.3115	3.3248	2.1997	2.2749	1.0877	4.7921	2.7780	2.7592		5.1026	5.3698	5.3698
H10	3.3753	2.1362	4.3705	2.8305	4.1759	1.1000	5.3594	2.8350	5.1026		1.7848	1.7848
H11	2.7746	2.1627	4.0242	3.3533	4.3265	1.1039	4.8065	3.8174	5.3698	1.7848		1.7801
H12	2.7746	2.1627	4.0242	3.3533	4.3265	1.1039	4.8065	3.8174	5.3698	1.7848	1.7801

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	109.268	O1	C2	C6	116.462
O1	C3	C5	110.162	O1	C3	H7	115.516
C2	O1	C3	107.183	C2	C4	C5	107.079
C2	C4	H8	125.882	C2	C6	H10	109.718
C2	C6	H11	111.595	C2	C6	H12	111.595
C3	C5	C6	74.137	C3	C5	H9	126.392
C4	C2	C6	134.270	C4	C5	H9	127.300
C5	C3	H7	134.322	C5	C4	H8	127.039
H10	C6	H11	108.162	H10	C6	H12	108.162
H11	C6	H12	107.475

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.227
2	C	0.137
3	C	0.022
4	C	0.158
5	C	-0.162
6	C	-0.765
7	H	0.123
8	H	0.112
9	H	0.116
10	H	0.155
11	H	0.165
12	H	0.165

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

	x	y	z	Total
	-0.551	0.442	0.000	0.707
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.368	-0.400	0.000
y	-0.400	-31.037	0.000
z	0.000	0.000	-38.914

Traceless
	x	y	z
x	-0.392	-0.400	0.000
y	-0.400	6.104	0.000
z	0.000	0.000	-5.712

Polar
3z²-r²	-11.423
x²-y²	-4.331
xy	-0.400
xz	0.000
yz	0.000

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

	x	y	z
x	9.689	0.384	0.000
y	0.384	11.572	0.000
z	0.000	0.000	6.398

<r²> (average value of r²) Å²

<r²>	144.275
(<r²>)^1/2	12.011

	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: BLYP/6-31+G**

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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