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	-269.062352
Energy at 298.15K	-269.068990
HF Energy	-269.062352
Nuclear repulsion energy	223.028193

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'	3321	3169	0.87
2	A'	3296	3146	0.97
3	A'	3285	3134	4.46
4	A'	3174	3029	8.91
5	A'	3063	2923	27.38
6	A'	1679	1602	14.52
7	A'	1581	1509	19.13
8	A'	1503	1434	6.11
9	A'	1442	1376	5.53
10	A'	1421	1356	1.22
11	A'	1285	1226	18.60
12	A'	1265	1208	0.71
13	A'	1205	1150	16.80
14	A'	1137	1085	4.13
15	A'	1049	1002	23.86
16	A'	999	953	2.07
17	A'	956	912	14.80
18	A'	904	863	3.21
19	A'	668	638	0.86
20	A'	336	321	2.10
21	A"	3128	2985	13.61
22	A"	1481	1414	7.27
23	A"	1066	1017	3.30
24	A"	874	834	0.09
25	A"	814	777	20.54
26	A"	745	711	44.47
27	A"	645	616	2.04
28	A"	620	592	5.31
29	A"	244	233	5.09
30	A"	119	114	0.10

Unscaled Zero Point Vibrational Energy (zpe) 21652.2 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 20662.7 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
0.29553	0.11888	0.08614

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	-0.241	0.000
C2	0.000	0.644	0.000
C3	0.499	-1.489	0.000
C4	-1.182	-0.031	0.000
C5	-0.856	-1.424	0.000
C6	0.356	2.083	0.000
H7	1.205	-2.304	0.000
H8	-2.167	0.412	0.000
H9	-1.541	-2.260	0.000
H10	-0.553	2.688	0.000
H11	0.946	2.350	0.883
H12	0.946	2.350	-0.883

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3606	1.3573	2.2249	2.2291	2.4208	2.0701	3.2664	3.2710	3.3312	2.7391	2.7391
C2	1.3606		2.1905	1.3613	2.2385	1.4820	3.1851	2.1796	3.2875	2.1175	2.1413	2.1413
C3	1.3573	2.1905		2.2244	1.3564	3.5746	1.0788	3.2741	2.1801	4.3074	3.9646	3.9646
C4	2.2249	1.3613	2.2244		1.4302	2.6143	3.2959	1.0806	2.2572	2.7916	3.3135	3.3135
C5	2.2291	2.2385	1.3564	1.4302		3.7105	2.2414	2.2561	1.0803	4.1236	4.2746	4.2746
C6	2.4208	1.4820	3.5746	2.6143	3.7105		4.4685	3.0261	4.7388	1.0917	1.0954	1.0954
H7	2.0701	3.1851	1.0788	3.2959	2.2414	4.4685		4.3302	2.7461	5.2929	4.7444	4.7444
H8	3.2664	2.1796	3.2741	1.0806	2.2561	3.0261	4.3302		2.7444	2.7908	3.7721	3.7721
H9	3.2710	3.2875	2.1801	2.2572	1.0803	4.7388	2.7461	2.7444		5.0459	5.3119	5.3119
H10	3.3312	2.1175	4.3074	2.7916	4.1236	1.0917	5.2929	2.7908	5.0459		1.7722	1.7722
H11	2.7391	2.1413	3.9646	3.3135	4.2746	1.0954	4.7444	3.7721	5.3119	1.7722		1.7665
H12	2.7391	2.1413	3.9646	3.3135	4.2746	1.0954	4.7444	3.7721	5.3119	1.7722	1.7665

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	109.650	O1	C2	C6	116.706
O1	C3	C5	110.454	O1	C3	H7	115.894
C2	O1	C3	107.403	C2	C4	C5	106.595
C2	C4	H8	126.020	C2	C6	H10	109.793
C2	C6	H11	111.479	C2	C6	H12	111.479
C3	C5	C6	73.673	C3	C5	H9	126.570
C4	C2	C6	133.645	C4	C5	H9	127.533
C5	C3	H7	133.652	C5	C4	H8	127.385
H10	C6	H11	108.247	H10	C6	H12	108.247
H11	C6	H12	107.473

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.439
2	C	0.300
3	C	0.105
4	C	-0.187
5	C	-0.182
6	C	-0.448
7	H	0.139
8	H	0.124
9	H	0.128
10	H	0.148
11	H	0.156
12	H	0.156

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

	x	y	z	Total
	-0.426	0.340	0.000	0.545
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.656	-0.464	0.000
y	-0.464	-29.539	0.000
z	0.000	0.000	-37.236

Traceless
	x	y	z
x	-0.268	-0.464	0.000
y	-0.464	5.906	0.000
z	0.000	0.000	-5.639

Polar
3z²-r²	-11.277
x²-y²	-4.116
xy	-0.464
xz	0.000
yz	0.000

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

	x	y	z
x	8.158	0.347	0.000
y	0.347	9.842	0.000
z	0.000	0.000	4.071

<r²> (average value of r²) Å²

<r²>	139.976
(<r²>)^1/2	11.831

	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)