CCCBDB calculation results Page

using model chemistry: BLYP/STO-3G

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/STO-3G

Rotational Constants (cm^-1) from geometry optimized at BLYP/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-265.820686
Energy at 298.15K	-265.826653
HF Energy	-265.820686
Nuclear repulsion energy	215.781956

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3419	3163	9.77
2	A'	3400	3146	9.77
3	A'	3383	3130	7.65
4	A'	3374	3122	0.35
5	A'	3198	2958	2.48
6	A'	1666	1541	6.20
7	A'	1624	1502	3.19
8	A'	1549	1433	8.82
9	A'	1515	1402	3.55
10	A'	1452	1343	3.82
11	A'	1299	1202	8.23
12	A'	1262	1168	3.05
13	A'	1164	1077	2.69
14	A'	1120	1036	2.19
15	A'	1067	987	6.99
16	A'	1022	945	0.61
17	A'	921	852	3.00
18	A'	891	825	1.46
19	A'	648	599	1.33
20	A'	318	294	0.94
21	A"	3336	3086	0.95
22	A"	1614	1493	4.50
23	A"	1107	1025	3.44
24	A"	868	803	0.06
25	A"	809	749	7.84
26	A"	714	661	23.75
27	A"	602	557	0.05
28	A"	573	530	0.02
29	A"	231	214	2.03
30	A"	64	59	0.00

Unscaled Zero Point Vibrational Energy (zpe) 22104.8 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 20451.4 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 BLYP/STO-3G

A	B	C
0.27461	0.11166	0.08062

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.102	-0.261	0.000
C2	0.000	0.664	0.000
C3	0.488	-1.552	0.000
C4	-1.211	-0.027	0.000
C5	-0.897	-1.449	0.000
C6	0.365	2.154	0.000
H7	1.184	-2.408	0.000
H8	-2.215	0.425	0.000
H9	-1.617	-2.282	0.000
H10	-0.565	2.756	0.000
H11	0.961	2.425	0.899
H12	0.961	2.425	-0.899

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.4387	1.4299	2.3248	2.3254	2.5252	2.1487	3.3871	3.3878	3.4474	2.8359	2.8359
C2	1.4387		2.2685	1.3936	2.2950	1.5347	3.2920	2.2276	3.3602	2.1677	2.1986	2.1986
C3	1.4299	2.2685		2.2826	1.3881	3.7082	1.1038	3.3480	2.2272	4.4350	4.1046	4.1046
C4	2.3248	1.3936	2.2826		1.4565	2.6907	3.3773	1.1008	2.2917	2.8568	3.3962	3.3962
C5	2.3254	2.2950	1.3881	1.4565		3.8178	2.2913	2.2907	1.1011	4.2182	4.3893	4.3893
C6	2.5252	1.5347	3.7082	2.6907	3.8178		4.6353	3.1061	4.8589	1.1083	1.1119	1.1119
H7	2.1487	3.2920	1.1038	3.3773	2.2913	4.6353		4.4245	2.8036	5.4526	4.9210	4.9210
H8	3.3871	2.2276	3.3480	1.1008	2.2907	3.1061	4.4245		2.7720	2.8561	3.8593	3.8593
H9	3.3878	3.3602	2.2272	2.2917	1.1011	4.8589	2.8036	2.7720		5.1469	5.4414	5.4414
H10	3.4474	2.1677	4.4350	2.8568	4.2182	1.1083	5.4526	2.8561	5.1469		1.8020	1.8020
H11	2.8359	2.1986	4.1046	3.3962	4.3893	1.1119	4.9210	3.8593	5.4414	1.8020		1.7980
H12	2.8359	2.1986	4.1046	3.3962	4.3893	1.1119	4.9210	3.8593	5.4414	1.8020	1.7980

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	110.319	O1	C2	C6	116.223
O1	C3	C5	111.207	O1	C3	H7	115.405
C2	O1	C3	104.527	C2	C4	C5	107.245
C2	C4	H8	126.108	C2	C6	H10	109.132
C2	C6	H11	111.343	C2	C6	H12	111.343
C3	C5	C6	74.952	C3	C5	H9	126.569
C4	C2	C6	133.458	C4	C5	H9	126.730
C5	C3	H7	133.388	C5	C4	H8	126.647
H10	C6	H11	108.515	H10	C6	H12	108.515
H11	C6	H12	107.907

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	O	-0.111
2	C	0.067
3	C	-0.014
4	C	-0.118
5	C	-0.113
6	C	-0.221
7	H	0.088
8	H	0.079
9	H	0.081
10	H	0.089
11	H	0.087
12	H	0.087

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

	x	y	z	Total
	-0.117	0.404	0.000	0.421
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.166	-0.416	0.000
y	-0.416	-29.024	0.000
z	0.000	0.000	-34.139

Traceless
	x	y	z
x	-0.585	-0.416	0.000
y	-0.416	4.128	0.000
z	0.000	0.000	-3.543

Polar
3z²-r²	-7.087
x²-y²	-3.142
xy	-0.416
xz	0.000
yz	0.000

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

	x	y	z
x	5.221	0.175	0.000
y	0.175	6.807	0.000
z	0.000	0.000	1.593

<r²> (average value of r²) Å²

<r²>	146.745
(<r²>)^1/2	12.114

	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/STO-3G

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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