CCCBDB calculation results Page

using model chemistry: BLYP/cc-pVDZ

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/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at BLYP/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-269.249450
Energy at 298.15K	-269.255889
HF Energy	-269.249450
Nuclear repulsion energy	219.866152

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	3206	1.44
2	A'	3174	3179	2.91
3	A'	3162	3167	6.15
4	A'	3048	3053	11.32
5	A'	2945	2950	39.69
6	A'	1583	1585	11.45
7	A'	1489	1492	14.87
8	A'	1422	1425	6.39
9	A'	1362	1364	2.59
10	A'	1355	1358	1.92
11	A'	1203	1205	0.24
12	A'	1190	1192	13.65
13	A'	1120	1122	13.03
14	A'	1065	1067	5.50
15	A'	996	998	21.61
16	A'	949	951	2.17
17	A'	895	897	15.53
18	A'	870	871	2.75
19	A'	639	640	0.70
20	A'	327	327	1.71
21	A"	2991	2995	18.92
22	A"	1403	1405	5.84
23	A"	1021	1022	1.85
24	A"	835	836	0.09
25	A"	774	775	16.99
26	A"	697	698	34.99
27	A"	615	616	0.42
28	A"	593	594	3.98
29	A"	232	233	4.15
30	A"	114	114	0.15

Unscaled Zero Point Vibrational Energy (zpe) 20634.1 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 20667.2 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/cc-pVDZ

A	B	C
0.28679	0.11573	0.08378

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.053	-0.248	0.000
C2	0.000	0.656	0.000
C3	0.499	-1.515	0.000
C4	-1.197	-0.029	0.000
C5	-0.873	-1.438	0.000
C6	0.363	2.108	0.000
H7	1.215	-2.340	0.000
H8	-2.195	0.419	0.000
H9	-1.572	-2.280	0.000
H10	-0.554	2.727	0.000
H11	0.964	2.381	0.894
H12	0.964	2.381	-0.894

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3878	1.3832	2.2601	2.2643	2.4549	2.0986	3.3152	3.3197	3.3808	2.7777	2.7777
C2	1.3878		2.2279	1.3792	2.2693	1.4967	3.2332	2.2073	3.3305	2.1432	2.1685	2.1685
C3	1.3832	2.2279		2.2541	1.3741	3.6259	1.0923	3.3159	2.2077	4.3704	4.0241	4.0241
C4	2.2601	1.3792	2.2541		1.4454	2.6463	3.3396	1.0942	2.2814	2.8299	3.3582	3.3582
C5	2.2643	2.2693	1.3741	1.4454		3.7559	2.2743	2.2794	1.0940	4.1770	4.3313	4.3313
C6	2.4549	1.4967	3.6259	2.6463	3.7559		4.5292	3.0651	4.7959	1.1063	1.1109	1.1109
H7	2.0986	3.2332	1.0923	3.3396	2.2743	4.5292		4.3859	2.7876	5.3666	4.8112	4.8112
H8	3.3152	2.2073	3.3159	1.0942	2.2794	3.0651	4.3859		2.7697	2.8310	3.8243	3.8243
H9	3.3197	3.3305	2.2077	2.2814	1.0940	4.7959	2.7876	2.7697		5.1088	5.3809	5.3809
H10	3.3808	2.1432	4.3704	2.8299	4.1770	1.1063	5.3666	2.8310	5.1088		1.7957	1.7957
H11	2.7777	2.1685	4.0241	3.3582	4.3313	1.1109	4.8112	3.8243	5.3809	1.7957		1.7871
H12	2.7777	2.1685	4.0241	3.3582	4.3313	1.1109	4.8112	3.8243	5.3809	1.7957	1.7871

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	109.532	O1	C2	C6	116.607
O1	C3	C5	110.410	O1	C3	H7	115.432
C2	O1	C3	107.032	C2	C4	C5	106.889
C2	C4	H8	125.973	C2	C6	H10	109.933
C2	C6	H11	111.670	C2	C6	H12	111.670
C3	C5	C6	73.988	C3	C5	H9	126.511
C4	C2	C6	133.861	C4	C5	H9	127.352
C5	C3	H7	134.158	C5	C4	H8	127.137
H10	C6	H11	108.163	H10	C6	H12	108.163
H11	C6	H12	107.094

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.158
2	C	0.022
3	C	0.109
4	C	-0.011
5	C	0.036
6	C	0.072
7	H	-0.034
8	H	-0.063
9	H	-0.050
10	H	0.018
11	H	0.029
12	H	0.029

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

	x	y	z	Total
	-0.312	0.394	0.000	0.502
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.461	-0.427	0.000
y	-0.427	-30.803	0.000
z	0.000	0.000	-37.662

Traceless
	x	y	z
x	-0.228	-0.427	0.000
y	-0.427	5.259	0.000
z	0.000	0.000	-5.030

Polar
3z²-r²	-10.060
x²-y²	-3.658
xy	-0.427
xz	0.000
yz	0.000

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

	x	y	z
x	8.735	0.383	0.000
y	0.383	10.969	0.000
z	0.000	0.000	4.425

<r²> (average value of r²) Å²

<r²>	143.829
(<r²>)^1/2	11.993

	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/cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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