CCCBDB calculation results Page

using model chemistry: LSDA/TZVP

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 LSDA/TZVP

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

Geometric Data calculated at LSDA/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at LSDA/TZVP

	hartrees
Energy at 0K	-267.969880
Energy at 298.15K	-267.976385
HF Energy	-267.969880
Nuclear repulsion energy	223.794690

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 LSDA/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3215	3178	0.46
2	A'	3193	3156	0.59
3	A'	3183	3146	1.82
4	A'	3080	3044	3.30
5	A'	2970	2935	19.31
6	A'	1626	1607	20.92
7	A'	1528	1510	18.24
8	A'	1428	1411	5.20
9	A'	1382	1366	9.45
10	A'	1353	1338	5.13
11	A'	1255	1240	13.72
12	A'	1218	1204	7.24
13	A'	1170	1156	17.94
14	A'	1102	1089	4.28
15	A'	1010	998	31.08
16	A'	960	949	4.70
17	A'	927	916	10.33
18	A'	888	878	2.10
19	A'	665	657	0.43
20	A'	333	329	2.33
21	A"	3030	2994	5.25
22	A"	1397	1381	11.71
23	A"	1013	1001	2.98
24	A"	823	814	0.05
25	A"	767	758	23.74
26	A"	701	693	61.10
27	A"	627	620	5.80
28	A"	599	592	3.79
29	A"	235	232	6.48
30	A"	113	111	0.14

Unscaled Zero Point Vibrational Energy (zpe) 20894.7 cm^-1
Scaled (by 0.9884) Zero Point Vibrational Energy (zpe) 20652.3 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 LSDA/TZVP

A	B	C
0.29693	0.12016	0.08694

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

Geometric Data calculated at LSDA/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.030	-0.236	0.000
C2	0.000	0.646	0.000
C3	0.504	-1.482	0.000
C4	-1.176	-0.036	0.000
C5	-0.849	-1.417	0.000
C6	0.344	2.069	0.000
H7	1.218	-2.300	0.000
H8	-2.169	0.406	0.000
H9	-1.535	-2.260	0.000
H10	-0.572	2.673	0.000
H11	0.936	2.344	0.888
H12	0.936	2.344	-0.888

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3561	1.3524	2.2153	2.2193	2.4047	2.0725	3.2633	3.2675	3.3211	2.7305	2.7305
C2	1.3561		2.1864	1.3592	2.2305	1.4643	3.1874	2.1823	3.2859	2.1064	2.1329	2.1329
C3	1.3524	2.1864		2.2164	1.3541	3.5542	1.0857	3.2726	2.1825	4.2918	3.9514	3.9514
C4	2.2153	1.3592	2.2164		1.4193	2.5966	3.2946	1.0872	2.2524	2.7755	3.3036	3.3036
C5	2.2193	2.2305	1.3541	1.4193		3.6844	2.2469	2.2513	1.0869	4.0994	4.2568	4.2568
C6	2.4047	1.4643	3.5542	2.5966	3.6844		4.4553	3.0138	4.7189	1.0977	1.1018	1.1018
H7	2.0725	3.1874	1.0857	3.2946	2.2469	4.4553		4.3351	2.7531	5.2852	4.7369	4.7369
H8	3.2633	2.1823	3.2726	1.0872	2.2513	3.0138	4.3351		2.7401	2.7729	3.7663	3.7663
H9	3.2675	3.2859	2.1825	2.2524	1.0869	4.7189	2.7531	2.7401		5.0257	5.3000	5.3000
H10	3.3211	2.1064	4.2918	2.7755	4.0994	1.0977	5.2852	2.7729	5.0257		1.7804	1.7804
H11	2.7305	2.1329	3.9514	3.3036	4.2568	1.1018	4.7369	3.7663	5.3000	1.7804		1.7759
H12	2.7305	2.1329	3.9514	3.3036	4.2568	1.1018	4.7369	3.7663	5.3000	1.7804	1.7759

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	109.344	O1	C2	C6	116.947
O1	C3	C5	110.164	O1	C3	H7	116.007
C2	O1	C3	107.652	C2	C4	C5	106.766
C2	C4	H8	125.898	C2	C6	H10	109.782
C2	C6	H11	111.670	C2	C6	H12	111.670
C3	C5	C6	73.845	C3	C5	H9	126.441
C4	C2	C6	133.709	C4	C5	H9	127.484
C5	C3	H7	133.829	C5	C4	H8	127.336
H10	C6	H11	108.087	H10	C6	H12	108.087
H11	C6	H12	107.401

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/TZVP Charges (e)

Number	Element	Mulliken
1	O	-0.107
2	C	0.017
3	C	-0.094
4	C	-0.126
5	C	-0.204
6	C	-0.541
7	H	0.162
8	H	0.169
9	H	0.168
10	H	0.181
11	H	0.187
12	H	0.187

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

	x	y	z	Total
	-0.435	0.453	0.000	0.628
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.564	-0.486	0.000
y	-0.486	-30.364	0.000
z	0.000	0.000	-38.452

Traceless
	x	y	z
x	-0.156	-0.486	0.000
y	-0.486	6.144	0.000
z	0.000	0.000	-5.988

Polar
3z²-r²	-11.976
x²-y²	-4.200
xy	-0.486
xz	0.000
yz	0.000

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

	x	y	z
x	9.183	0.388	0.000
y	0.388	11.088	0.000
z	0.000	0.000	5.882

<r²> (average value of r²) Å²

<r²>	139.625
(<r²>)^1/2	11.816

	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: LSDA/TZVP

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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