CCCBDB calculation results Page

using model chemistry: B3LYP/SDD

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/SDD

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

Geometric Data calculated at B3LYP/SDD

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-269.303223
Energy at 298.15K	-269.309795
HF Energy	-269.303223
Nuclear repulsion energy	219.292370

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3335	3206	0.90
2	A'	3297	3170	1.05
3	A'	3282	3155	6.50
4	A'	3155	3033	18.81
5	A'	3044	2926	30.88
6	A'	1640	1577	18.95
7	A'	1535	1476	8.28
8	A'	1513	1455	22.34
9	A'	1451	1395	6.95
10	A'	1393	1339	1.87
11	A'	1261	1212	7.88
12	A'	1235	1188	15.47
13	A'	1164	1119	20.20
14	A'	1079	1037	5.61
15	A'	1051	1010	23.97
16	A'	990	952	3.07
17	A'	903	868	15.46
18	A'	897	862	9.12
19	A'	654	628	0.94
20	A'	331	318	3.37
21	A"	3117	2996	21.91
22	A"	1501	1443	14.04
23	A"	1086	1044	6.48
24	A"	915	880	0.00
25	A"	850	817	31.72
26	A"	756	727	93.99
27	A"	635	610	0.10
28	A"	607	583	7.52
29	A"	241	232	9.59
30	A"	107	103	0.22

Unscaled Zero Point Vibrational Energy (zpe) 21511.9 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 20679.4 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/SDD

A	B	C
0.28648	0.11471	0.08319

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

Geometric Data calculated at B3LYP/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.056	-0.258	0.000
C2	0.000	0.669	0.000
C3	0.487	-1.538	0.000
C4	-1.195	-0.016	0.000
C5	-0.884	-1.433	0.000
C6	0.378	2.115	0.000
H7	1.180	-2.364	0.000
H8	-2.180	0.428	0.000
H9	-1.588	-2.252	0.000
H10	-0.524	2.736	0.000
H11	0.973	2.371	0.886
H12	0.973	2.371	-0.886

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.4057	1.4012	2.2645	2.2682	2.4680	2.1092	3.3081	3.3122	3.3854	2.7758	2.7758
C2	1.4057		2.2604	1.3778	2.2807	1.4940	3.2544	2.1929	3.3252	2.1320	2.1515	2.1515
C3	1.4012	2.2604		2.2682	1.3741	3.6545	1.0780	3.3130	2.1942	4.3919	4.0379	4.0379
C4	2.2645	1.3778	2.2682		1.4510	2.6486	3.3394	1.0802	2.2701	2.8328	3.3447	3.3447
C5	2.2682	2.2807	1.3741	1.4510		3.7656	2.2634	2.2685	1.0803	4.1847	4.3252	4.3252
C6	2.4680	1.4940	3.6545	2.6486	3.7656		4.5497	3.0633	4.7889	1.0948	1.0979	1.0979
H7	2.1092	3.2544	1.0780	3.3394	2.2634	4.5497		4.3683	2.7704	5.3766	4.8215	4.8215
H8	3.3081	2.1929	3.3130	1.0802	2.2685	3.0633	4.3683		2.7449	2.8401	3.8080	3.8080
H9	3.3122	3.3252	2.1942	2.2701	1.0803	4.7889	2.7704	2.7449		5.1003	5.3592	5.3592
H10	3.3854	2.1320	4.3919	2.8328	4.1847	1.0948	5.3766	2.8401	5.1003		1.7774	1.7774
H11	2.7758	2.1515	4.0379	3.3447	4.3252	1.0979	4.8215	3.8080	5.3592	1.7774		1.7717
H12	2.7758	2.1515	4.0379	3.3447	4.3252	1.0979	4.8215	3.8080	5.3592	1.7774	1.7717

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	108.887	O1	C2	C6	116.630
O1	C3	C5	109.623	O1	C3	H7	115.978
C2	O1	C3	107.279	C2	C4	C5	107.433
C2	C4	H8	125.860	C2	C6	H10	109.921
C2	C6	H11	111.298	C2	C6	H12	111.298
C3	C5	C6	74.806	C3	C5	H9	126.350
C4	C2	C6	134.483	C4	C5	H9	126.872
C5	C3	H7	134.399	C5	C4	H8	126.707
H10	C6	H11	108.312	H10	C6	H12	108.312
H11	C6	H12	107.587

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	O	-0.276
2	C	0.365
3	C	-0.152
4	C	-0.400
5	C	-0.249
6	C	-0.710
7	H	0.253
8	H	0.252
9	H	0.246
10	H	0.219
11	H	0.226
12	H	0.226

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

	x	y	z	Total
	-0.880	0.380	0.000	0.959
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.719	-0.333	0.000
y	-0.333	-28.999	0.000
z	0.000	0.000	-38.304

Traceless
	x	y	z
x	-1.068	-0.333	0.000
y	-0.333	7.513	0.000
z	0.000	0.000	-6.445

Polar
3z²-r²	-12.889
x²-y²	-5.721
xy	-0.333
xz	0.000
yz	0.000

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

	x	y	z
x	8.190	0.303	0.000
y	0.303	9.649	0.000
z	0.000	0.000	4.248

<r²> (average value of r²) Å²

<r²>	144.252
(<r²>)^1/2	12.011

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

using model chemistry: B3LYP/SDD

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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