CCCBDB calculation results Page

using model chemistry: B3LYP/cc-pVTZ

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 B3LYP/cc-pVTZ

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

Geometric Data calculated at B3LYP/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-269.445160
Energy at 298.15K	-269.451819
HF Energy	-269.445160
Nuclear repulsion energy	222.846894

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3278	3168	0.66
2	A'	3252	3143	1.19
3	A'	3241	3132	5.00
4	A'	3117	3013	11.06
5	A'	3025	2924	30.49
6	A'	1639	1584	14.06
7	A'	1544	1492	17.83
8	A'	1492	1442	10.44
9	A'	1423	1375	2.53
10	A'	1411	1364	1.08
11	A'	1260	1218	4.04
12	A'	1235	1194	13.19
13	A'	1171	1132	15.55
14	A'	1112	1074	7.79
15	A'	1037	1002	19.31
16	A'	993	960	2.09
17	A'	937	906	19.49
18	A'	905	875	3.53
19	A'	659	637	0.72
20	A'	339	327	2.07
21	A"	3069	2966	15.72
22	A"	1475	1426	6.71
23	A"	1069	1033	1.46
24	A"	879	850	0.08
25	A"	814	787	19.74
26	A"	740	715	54.92
27	A"	644	622	1.23
28	A"	618	597	6.90
29	A"	242	234	5.37
30	A"	126	122	0.11

Unscaled Zero Point Vibrational Energy (zpe) 21371.7 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 20657.9 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/cc-pVTZ

A	B	C
0.29593	0.11843	0.08593

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.035	-0.246	0.000
C2	0.000	0.647	0.000
C3	0.492	-1.497	0.000
C4	-1.179	-0.026	0.000
C5	-0.858	-1.423	0.000
C6	0.358	2.087	0.000
H7	1.191	-2.314	0.000
H8	-2.161	0.416	0.000
H9	-1.544	-2.252	0.000
H10	-0.545	2.693	0.000
H11	0.948	2.350	0.881
H12	0.948	2.350	-0.881

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3670	1.3643	2.2252	2.2294	2.4286	2.0741	3.2635	3.2678	3.3369	2.7425	2.7425
C2	1.3670		2.2002	1.3579	2.2405	1.4836	3.1916	2.1729	3.2844	2.1175	2.1390	2.1390
C3	1.3643	2.2002		2.2265	1.3527	3.5865	1.0747	3.2708	2.1720	4.3170	3.9732	3.9732
C4	2.2252	1.3579	2.2265		1.4325	2.6134	3.2940	1.0764	2.2549	2.7924	3.3090	3.3090
C5	2.2294	2.2405	1.3527	1.4325		3.7142	2.2347	2.2528	1.0762	4.1275	4.2745	4.2745
C6	2.4286	1.4836	3.5865	2.6134	3.7142		4.4788	3.0228	4.7373	1.0883	1.0922	1.0922
H7	2.0741	3.1916	1.0747	3.2940	2.2347	4.4788		4.3225	2.7361	5.2996	4.7527	4.7527
H8	3.2635	2.1729	3.2708	1.0764	2.2528	3.0228	4.3225		2.7376	2.7920	3.7659	3.7659
H9	3.2678	3.2844	2.1720	2.2549	1.0762	4.7373	2.7361	2.7376		5.0447	5.3070	5.3070
H10	3.3369	2.1175	4.3170	2.7924	4.1275	1.0883	5.2996	2.7920	5.0447		1.7675	1.7675
H11	2.7425	2.1390	3.9732	3.3090	4.2745	1.0922	4.7527	3.7659	5.3070	1.7675		1.7615
H12	2.7425	2.1390	3.9732	3.3090	4.2745	1.0922	4.7527	3.7659	5.3070	1.7675	1.7615

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	109.493	O1	C2	C6	116.791
O1	C3	C5	110.278	O1	C3	H7	116.010
C2	O1	C3	107.325	C2	C4	C5	106.788
C2	C4	H8	126.011	C2	C6	H10	109.879
C2	C6	H11	111.376	C2	C6	H12	111.376
C3	C5	C6	74.048	C3	C5	H9	126.445
C4	C2	C6	133.716	C4	C5	H9	127.440
C5	C3	H7	133.711	C5	C4	H8	127.201
H10	C6	H11	108.302	H10	C6	H12	108.302
H11	C6	H12	107.489

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.171
2	C	0.173
3	C	-0.029
4	C	-0.197
5	C	-0.158
6	C	-0.290
7	H	0.125
8	H	0.116
9	H	0.118
10	H	0.102
11	H	0.106
12	H	0.106

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

	x	y	z	Total
	-0.447	0.380	0.000	0.587
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.567	-0.445	0.000
y	-0.445	-30.614	0.000
z	0.000	0.000	-38.013

Traceless
	x	y	z
x	-0.253	-0.445	0.000
y	-0.445	5.676	0.000
z	0.000	0.000	-5.423

Polar
3z²-r²	-10.846
x²-y²	-3.952
xy	-0.445
xz	0.000
yz	0.000

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

	x	y	z
x	8.976	0.369	0.000
y	0.369	10.935	0.000
z	0.000	0.000	5.471

<r²> (average value of r²) Å²

<r²>	140.779
(<r²>)^1/2	11.865

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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