CCCBDB calculation results Page

using model chemistry: HSEh1PBE/6-31G*

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 HSEh1PBE/6-31G*

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-269.053283
Energy at 298.15K	-269.059904
HF Energy	-269.053283
Nuclear repulsion energy	222.979834

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 HSEh1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3328	3165	1.39
2	A'	3301	3139	1.51
3	A'	3288	3127	4.83
4	A'	3175	3019	9.71
5	A'	3068	2918	28.46
6	A'	1681	1598	14.09
7	A'	1582	1505	17.98
8	A'	1519	1445	7.85
9	A'	1449	1378	5.63
10	A'	1437	1366	0.56
11	A'	1288	1225	18.73
12	A'	1270	1208	0.63
13	A'	1207	1148	17.22
14	A'	1140	1084	4.12
15	A'	1053	1002	23.16
16	A'	1005	955	2.00
17	A'	958	911	15.54
18	A'	905	861	3.33
19	A'	669	636	0.89
20	A'	336	319	2.05
21	A"	3129	2976	14.39
22	A"	1500	1426	7.67
23	A"	1078	1025	3.32
24	A"	868	826	0.12
25	A"	811	771	23.13
26	A"	742	706	43.89
27	A"	646	614	2.27
28	A"	620	590	5.32
29	A"	243	231	5.06
30	A"	119	114	0.08

Unscaled Zero Point Vibrational Energy (zpe) 21706.4 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 20642.8 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 HSEh1PBE/6-31G*

A	B	C
0.29542	0.11882	0.08610

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

Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.033	-0.242	0.000
C2	0.000	0.644	0.000
C3	0.498	-1.489	0.000
C4	-1.182	-0.032	0.000
C5	-0.857	-1.424	0.000
C6	0.356	2.083	0.000
H7	1.207	-2.303	0.000
H8	-2.168	0.411	0.000
H9	-1.542	-2.260	0.000
H10	-0.552	2.690	0.000
H11	0.947	2.352	0.884
H12	0.947	2.352	-0.884

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3610	1.3571	2.2250	2.2294	2.4216	2.0683	3.2673	3.2721	3.3331	2.7414	2.7414
C2	1.3610		2.1905	1.3614	2.2389	1.4827	3.1846	2.1807	3.2884	2.1192	2.1434	2.1434
C3	1.3571	2.1905		2.2241	1.3565	3.5752	1.0793	3.2744	2.1813	4.3091	3.9666	3.9666
C4	2.2250	1.3614	2.2241		1.4302	2.6151	3.2964	1.0813	2.2575	2.7934	3.3157	3.3157
C5	2.2294	2.2389	1.3565	1.4302		3.7115	2.2432	2.2561	1.0810	4.1256	4.2771	4.2771
C6	2.4216	1.4827	3.5752	2.6151	3.7115		4.4679	3.0280	4.7403	1.0927	1.0964	1.0964
H7	2.0683	3.1846	1.0793	3.2964	2.2432	4.4679		4.3314	2.7498	5.2939	4.7449	4.7449
H8	3.2673	2.1807	3.2744	1.0813	2.2561	3.0280	4.3314		2.7439	2.7933	3.7751	3.7751
H9	3.2721	3.2884	2.1813	2.2575	1.0810	4.7403	2.7498	2.7439		5.0481	5.3148	5.3148
H10	3.3331	2.1192	4.3091	2.7934	4.1256	1.0927	5.2939	2.7933	5.0481		1.7732	1.7732
H11	2.7414	2.1434	3.9666	3.3157	4.2771	1.0964	4.7449	3.7751	5.3148	1.7732		1.7675
H12	2.7414	2.1434	3.9666	3.3157	4.2771	1.0964	4.7449	3.7751	5.3148	1.7732	1.7675

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	109.629	O1	C2	C6	116.706
O1	C3	C5	110.482	O1	C3	H7	115.723
C2	O1	C3	107.399	C2	C4	C5	106.619
C2	C4	H8	126.057	C2	C6	H10	109.815
C2	C6	H11	111.540	C2	C6	H12	111.540
C3	C5	C6	73.655	C3	C5	H9	126.626
C4	C2	C6	133.666	C4	C5	H9	127.503
C5	C3	H7	133.795	C5	C4	H8	127.325
H10	C6	H11	108.193	H10	C6	H12	108.193
H11	C6	H12	107.428

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.432
2	C	0.335
3	C	0.057
4	C	-0.243
5	C	-0.226
6	C	-0.595
7	H	0.182
8	H	0.168
9	H	0.172
10	H	0.191
11	H	0.196
12	H	0.196

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

	x	y	z	Total
	-0.437	0.314	0.000	0.538
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.616	-0.486	0.000
y	-0.486	-29.583	0.000
z	0.000	0.000	-37.276

Traceless
	x	y	z
x	-0.186	-0.486	0.000
y	-0.486	5.862	0.000
z	0.000	0.000	-5.676

Polar
3z²-r²	-11.352
x²-y²	-4.032
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	8.088	0.351	0.000
y	0.351	9.752	0.000
z	0.000	0.000	4.011

<r²> (average value of r²) Å²

<r²>	140.050
(<r²>)^1/2	11.834

	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: HSEh1PBE/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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