CCCBDB calculation results Page

using model chemistry: HSEh1PBE/cc-pVTZ

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/cc-pVTZ

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-269.148114
Energy at 298.15K	-269.154803
HF Energy	-269.148114
Nuclear repulsion energy	223.622223

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3296	3168	0.45
2	A'	3273	3145	0.66
3	A'	3261	3134	4.20
4	A'	3148	3026	8.53
5	A'	3045	2927	26.80
6	A'	1661	1596	16.71
7	A'	1564	1503	19.99
8	A'	1487	1429	7.81
9	A'	1428	1373	5.53
10	A'	1409	1354	0.55
11	A'	1268	1219	17.71
12	A'	1258	1209	0.40
13	A'	1191	1144	18.45
14	A'	1129	1085	4.39
15	A'	1040	1000	24.46
16	A'	994	955	1.84
17	A'	950	913	15.69
18	A'	906	871	3.33
19	A'	668	642	0.73
20	A'	338	325	2.08
21	A"	3100	2979	12.30
22	A"	1467	1410	7.65
23	A"	1062	1021	1.91
24	A"	886	851	0.10
25	A"	818	786	18.73
26	A"	749	720	58.71
27	A"	650	625	1.37
28	A"	623	599	6.80
29	A"	245	235	5.56
30	A"	126	122	0.10

Unscaled Zero Point Vibrational Energy (zpe) 21519.6 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 20682.5 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/cc-pVTZ

A	B	C
0.29744	0.11945	0.08660

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.031	-0.241	0.000
C2	0.000	0.643	0.000
C3	0.498	-1.486	0.000
C4	-1.177	-0.031	0.000
C5	-0.852	-1.421	0.000
C6	0.351	2.078	0.000
H7	1.200	-2.301	0.000
H8	-2.160	0.411	0.000
H9	-1.533	-2.255	0.000
H10	-0.556	2.680	0.000
H11	0.940	2.344	0.881
H12	0.940	2.344	-0.881

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3577	1.3550	2.2179	2.2221	2.4165	2.0677	3.2566	3.2610	3.3242	2.7323	2.7323
C2	1.3577		2.1865	1.3561	2.2326	1.4777	3.1795	2.1721	3.2787	2.1119	2.1340	2.1340
C3	1.3550	2.1865		2.2188	1.3510	3.5676	1.0762	3.2654	2.1716	4.2977	3.9552	3.9552
C4	2.2179	1.3561	2.2188		1.4277	2.6044	3.2875	1.0776	2.2530	2.7812	3.3011	3.3011
C5	2.2221	2.2326	1.3510	1.4277		3.7002	2.2330	2.2512	1.0773	4.1118	4.2616	4.2616
C6	2.4165	1.4777	3.5676	2.6044	3.7002		4.4612	3.0138	4.7256	1.0888	1.0927	1.0927
H7	2.0677	3.1795	1.0762	3.2875	2.2330	4.4612		4.3184	2.7339	5.2822	4.7354	4.7354
H8	3.2566	2.1721	3.2654	1.0776	2.2512	3.0138	4.3184		2.7393	2.7784	3.7576	3.7576
H9	3.2610	3.2787	2.1716	2.2530	1.0773	4.7256	2.7339	2.7393		5.0314	5.2959	5.2959
H10	3.3242	2.1119	4.2977	2.7812	4.1118	1.0888	5.2822	2.7784	5.0314		1.7686	1.7686
H11	2.7323	2.1340	3.9552	3.3011	4.2616	1.0927	4.7354	3.7576	5.2959	1.7686		1.7627
H12	2.7323	2.1340	3.9552	3.3011	4.2616	1.0927	4.7354	3.7576	5.2959	1.7686	1.7627

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	109.624	O1	C2	C6	116.849
O1	C3	C5	110.402	O1	C3	H7	116.060
C2	O1	C3	107.418	C2	C4	C5	106.612
C2	C4	H8	125.999	C2	C6	H10	109.819
C2	C6	H11	111.359	C2	C6	H12	111.359
C3	C5	C6	73.804	C3	C5	H9	126.461
C4	C2	C6	133.527	C4	C5	H9	127.596
C5	C3	H7	133.538	C5	C4	H8	127.389
H10	C6	H11	108.334	H10	C6	H12	108.334
H11	C6	H12	107.522

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.145
2	C	0.152
3	C	-0.041
4	C	-0.212
5	C	-0.170
6	C	-0.277
7	H	0.130
8	H	0.121
9	H	0.124
10	H	0.103
11	H	0.108
12	H	0.108

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

	x	y	z	Total
	-0.393	0.403	0.000	0.563
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.117	-0.465	0.000
y	-0.465	-30.261	0.000
z	0.000	0.000	-37.852

Traceless
	x	y	z
x	-0.061	-0.465	0.000
y	-0.465	5.723	0.000
z	0.000	0.000	-5.662

Polar
3z²-r²	-11.324
x²-y²	-3.856
xy	-0.465
xz	0.000
yz	0.000

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

	x	y	z
x	8.903	0.359	0.000
y	0.359	10.846	0.000
z	0.000	0.000	5.465

<r²> (average value of r²) Å²

<r²>	139.719
(<r²>)^1/2	11.820

	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/cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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