CCCBDB calculation results Page

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

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

Geometric Data calculated at HF/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-264.340542
Energy at 298.15K	-264.347272
HF Energy	-264.340542
Nuclear repulsion energy	222.004993

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 HF/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3794	3097	16.98
2	A'	3776	3083	13.05
3	A'	3758	3069	0.08
4	A'	3747	3060	22.54
5	A'	3565	2911	0.65
6	A'	1965	1604	9.36
7	A'	1830	1494	4.45
8	A'	1807	1475	15.52
9	A'	1719	1404	6.86
10	A'	1683	1374	3.72
11	A'	1558	1272	10.10
12	A'	1427	1165	6.05
13	A'	1341	1095	9.05
14	A'	1302	1063	8.90
15	A'	1191	973	3.22
16	A'	1168	953	0.47
17	A'	1073	876	12.66
18	A'	1021	834	3.06
19	A'	741	605	2.01
20	A'	358	293	1.05
21	A"	3732	3047	0.01
22	A"	1805	1474	2.70
23	A"	1260	1029	3.76
24	A"	1089	889	0.00
25	A"	1013	827	3.13
26	A"	908	742	15.58
27	A"	712	581	0.03
28	A"	670	547	2.85
29	A"	282	230	1.98
30	A"	103	84	0.01

Unscaled Zero Point Vibrational Energy (zpe) 25197.3 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 20573.6 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 HF/STO-3G

A	B	C
0.29515	0.11689	0.08505

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

Geometric Data calculated at HF/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.052	-0.255	0.000
C2	0.000	0.637	0.000
C3	0.481	-1.507	0.000
C4	-1.172	-0.019	0.000
C5	-0.855	-1.427	0.000
C6	0.350	2.111	0.000
H7	1.161	-2.349	0.000
H8	-2.156	0.418	0.000
H9	-1.556	-2.245	0.000
H10	-0.561	2.702	0.000
H11	0.934	2.370	0.881
H12	0.934	2.370	-0.881

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3794	1.3762	2.2363	2.2382	2.4678	2.0969	3.2778	3.2806	3.3676	2.7715	2.7715
C2	1.3794		2.1982	1.3431	2.2346	1.5146	3.2042	2.1671	3.2758	2.1389	2.1565	2.1565
C3	1.3762	2.1982		2.2248	1.3387	3.6207	1.0818	3.2657	2.1669	4.3360	4.0021	4.0021
C4	2.2363	1.3431	2.2248		1.4437	2.6176	3.2974	1.0768	2.2594	2.7882	3.3042	3.3042
C5	2.2382	2.2346	1.3387	1.4437		3.7377	2.2167	2.2581	1.0775	4.1392	4.2891	4.2891
C6	2.4678	1.5146	3.6207	2.6176	3.7377		4.5331	3.0241	4.7550	1.0853	1.0879	1.0879
H7	2.0969	3.2042	1.0818	3.2974	2.2167	4.5331		4.3199	2.7190	5.3359	4.8061	4.8061
H8	3.2778	2.1671	3.2657	1.0768	2.2581	3.0241	4.3199		2.7304	2.7854	3.7595	3.7595
H9	3.2806	3.2758	2.1669	2.2594	1.0775	4.7550	2.7190	2.7304		5.0460	5.3178	5.3178
H10	3.3676	2.1389	4.3360	2.7882	4.1392	1.0853	5.3359	2.7854	5.0460		1.7659	1.7659
H11	2.7715	2.1565	4.0021	3.3042	4.2891	1.0879	4.8061	3.7595	5.3178	1.7659		1.7611
H12	2.7715	2.1565	4.0021	3.3042	4.2891	1.0879	4.8061	3.7595	5.3178	1.7659	1.7611

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	110.444	O1	C2	C6	116.947
O1	C3	C5	111.051	O1	C3	H7	116.591
C2	O1	C3	105.824	C2	C4	C5	106.559
C2	C4	H8	126.806	C2	C6	H10	109.603
C2	C6	H11	110.854	C2	C6	H12	110.854
C3	C5	C6	74.629	C3	C5	H9	127.161
C4	C2	C6	132.609	C4	C5	H9	126.717
C5	C3	H7	132.358	C5	C4	H8	126.635
H10	C6	H11	108.699	H10	C6	H12	108.699
H11	C6	H12	108.069

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.210
2	C	0.124
3	C	0.043
4	C	-0.112
5	C	-0.101
6	C	-0.190
7	H	0.079
8	H	0.067
9	H	0.070
10	H	0.076
11	H	0.077
12	H	0.077

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

	x	y	z	Total
	-0.401	0.267	0.000	0.482
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.236	-0.416	0.000
y	-0.416	-29.534	0.000
z	0.000	0.000	-33.986

Traceless
	x	y	z
x	-1.477	-0.416	0.000
y	-0.416	4.077	0.000
z	0.000	0.000	-2.601

Polar
3z²-r²	-5.201
x²-y²	-3.703
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	4.980	0.195	0.000
y	0.195	5.723	0.000
z	0.000	0.000	1.449

<r²> (average value of r²) Å²

<r²>	140.593
(<r²>)^1/2	11.857

	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: HF/STO-3G

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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