CCCBDB calculation results Page

using model chemistry: B3LYP/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 B3LYP/STO-3G

Rotational Constants (cm^-1) from geometry optimized at B3LYP/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-265.953237
Energy at 298.15K	-265.959437
HF Energy	-265.953237
Nuclear repulsion energy	218.047357

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3526	3147	13.96
2	A'	3508	3131	12.71
3	A'	3488	3113	12.42
4	A'	3483	3108	0.19
5	A'	3301	2946	1.11
6	A'	1739	1552	7.42
7	A'	1671	1491	2.35
8	A'	1615	1442	11.78
9	A'	1561	1393	2.90
10	A'	1513	1350	3.47
11	A'	1369	1222	10.43
12	A'	1312	1171	3.14
13	A'	1216	1085	4.32
14	A'	1172	1046	2.52
15	A'	1100	981	7.14
16	A'	1060	946	0.56
17	A'	966	862	4.26
18	A'	926	826	1.80
19	A'	675	602	1.43
20	A'	328	293	1.03
21	A"	3448	3077	0.19
22	A"	1657	1479	4.76
23	A"	1144	1021	4.06
24	A"	925	825	0.06
25	A"	861	769	6.01
26	A"	765	683	24.23
27	A"	633	565	0.13
28	A"	604	539	0.26
29	A"	245	219	2.14
30	A"	72	64	0.00

Unscaled Zero Point Vibrational Energy (zpe) 22941.3 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 20472.8 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/STO-3G

A	B	C
0.28129	0.11377	0.08227

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.085	-0.255	0.000
C2	0.000	0.655	0.000
C3	0.491	-1.533	0.000
C4	-1.198	-0.029	0.000
C5	-0.880	-1.441	0.000
C6	0.354	2.137	0.000
H7	1.185	-2.381	0.000
H8	-2.196	0.416	0.000
H9	-1.590	-2.272	0.000
H10	-0.573	2.730	0.000
H11	0.944	2.407	0.893
H12	0.944	2.407	-0.893

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.4156	1.4090	2.2939	2.2950	2.5008	2.1287	3.3486	3.3500	3.4144	2.8107	2.8107
C2	1.4156		2.2417	1.3794	2.2727	1.5239	3.2589	2.2087	3.3305	2.1532	2.1813	2.1813
C3	1.4090	2.2417		2.2613	1.3742	3.6720	1.0962	3.3193	2.2085	4.3936	4.0645	4.0645
C4	2.2939	1.3794	2.2613		1.4470	2.6646	3.3483	1.0927	2.2767	2.8294	3.3644	3.3644
C5	2.2950	2.2727	1.3742	1.4470		3.7844	2.2691	2.2759	1.0930	4.1823	4.3506	4.3506
C6	2.5008	1.5239	3.6720	2.6646	3.7844		4.5938	3.0760	4.8183	1.1003	1.1036	1.1036
H7	2.1287	3.2589	1.0962	3.3483	2.2691	4.5938		4.3882	2.7771	5.4052	4.8763	4.8763
H8	3.3486	2.2087	3.3193	1.0927	2.2759	3.0760	4.3882		2.7556	2.8266	3.8234	3.8234
H9	3.3500	3.3305	2.2085	2.2767	1.0930	4.8183	2.7771	2.7556		5.1046	5.3952	5.3952
H10	3.4144	2.1532	4.3936	2.8294	4.1823	1.1003	5.4052	2.8266	5.1046		1.7895	1.7895
H11	2.8107	2.1813	4.0645	3.3644	4.3506	1.1036	4.8763	3.8234	5.3952	1.7895		1.7853
H12	2.8107	2.1813	4.0645	3.3644	4.3506	1.1036	4.8763	3.8234	5.3952	1.7895	1.7853

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	110.310	O1	C2	C6	116.540
O1	C3	C5	111.088	O1	C3	H7	115.807
C2	O1	C3	105.053	C2	C4	C5	107.022
C2	C4	H8	126.229	C2	C6	H10	109.203
C2	C6	H11	111.227	C2	C6	H12	111.227
C3	C5	C6	74.802	C3	C5	H9	126.670
C4	C2	C6	133.149	C4	C5	H9	126.803
C5	C3	H7	133.105	C5	C4	H8	126.749
H10	C6	H11	108.574	H10	C6	H12	108.574
H11	C6	H12	107.959

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	O	-0.134
2	C	0.080
3	C	-0.006
4	C	-0.121
5	C	-0.116
6	C	-0.228
7	H	0.091
8	H	0.081
9	H	0.083
10	H	0.091
11	H	0.090
12	H	0.090

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

	x	y	z	Total
	-0.186	0.373	0.000	0.417
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.299	-0.434	0.000
y	-0.434	-29.022	0.000
z	0.000	0.000	-34.059

Traceless
	x	y	z
x	-0.758	-0.434	0.000
y	-0.434	4.157	0.000
z	0.000	0.000	-3.398

Polar
3z²-r²	-6.797
x²-y²	-3.277
xy	-0.434
xz	0.000
yz	0.000

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

	x	y	z
x	5.088	0.159	0.000
y	0.159	6.457	0.000
z	0.000	0.000	1.549

<r²> (average value of r²) Å²

<r²>	144.271
(<r²>)^1/2	12.011

	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: B3LYP/STO-3G

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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