CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C1	¹A
1	2	yes	CS	¹A^'

Conformer 1 (C1)

Jump to S1C2

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-269.343406
Energy at 298.15K	-269.350043
HF Energy	-269.343406
Nuclear repulsion energy	223.464354

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 wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3313	3163	0.26
2	A	3285	3137	0.20
3	A	3273	3125	4.01
4	A	3164	3022	10.40
5	A	3125	2985	12.39
6	A	3063	2925	24.79
7	A	1670	1595	15.94
8	A	1575	1504	23.36
9	A	1503	1436	8.62
10	A	1478	1412	8.95
11	A	1438	1373	7.24
12	A	1424	1360	0.03
13	A	1277	1220	19.31
14	A	1257	1201	2.77
15	A	1196	1142	22.77
16	A	1135	1084	6.45
17	A	1072	1024	1.42
18	A	1041	994	21.40
19	A	1005	960	2.33
20	A	958	915	19.47
21	A	915	874	2.71
22	A	888	848	0.06
23	A	818	781	12.31
24	A	760	726	75.58
25	A	668	638	0.56
26	A	645	616	2.29
27	A	618	590	5.34
28	A	345	329	2.20
29	A	241	231	6.41
30	A	93	88	0.06

Unscaled Zero Point Vibrational Energy (zpe) 21622.6 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 20649.6 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 wB97X-D/TZVP

A	B	C
0.29746	0.11913	0.08643

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.077	-1.051	-0.002
C2	0.636	0.106	-0.004
C3	-1.394	-0.728	0.002
C4	-0.218	1.157	-0.002
C5	-1.540	0.612	0.003
C6	2.118	-0.018	0.003
H7	-2.085	-1.552	0.002
H8	0.058	2.198	-0.003
H9	-2.472	1.153	0.004
H10	2.399	-1.058	-0.158
H11	2.565	0.585	-0.789
H12	2.540	0.307	0.956

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3591	1.3561	2.2122	2.2154	2.4256	2.0704	3.2518	3.2547	2.4806	3.2049	3.1002
C2	1.3591		2.1944	1.3534	2.2338	1.4875	3.1869	2.1700	3.2788	2.1187	2.1365	2.1425
C3	1.3561	2.1944		2.2216	1.3486	3.5829	1.0758	3.2666	2.1682	3.8105	4.2448	4.1785
C4	2.2122	1.3534	2.2216		1.4297	2.6148	3.2902	1.0773	2.2536	3.4320	2.9477	3.0410
C5	2.2154	2.2338	1.3486	1.4297		3.7120	2.2323	2.2511	1.0771	4.2817	4.1803	4.2015
C6	2.4256	1.4875	3.5829	2.6148	3.7120		4.4747	3.0259	4.7366	1.0893	1.0907	1.0917
H7	2.0704	3.1869	1.0758	3.2902	2.2323	4.4747		4.3195	2.7327	4.5144	5.1784	5.0761
H8	3.2518	2.1700	3.2666	1.0773	2.2511	3.0259	4.3195		2.7367	4.0135	3.0828	3.2647
H9	3.2547	3.2788	2.1682	2.2536	1.0771	4.7366	2.7327	2.7367		5.3515	5.1297	5.1713
H10	2.4806	2.1187	3.8105	3.4320	4.2817	1.0893	4.5144	4.0135	5.3515		1.7679	1.7672
H11	3.2049	2.1365	4.2448	2.9477	4.1803	1.0907	5.1784	3.0828	5.1297	1.7679		1.7664
H12	3.1002	2.1425	4.1785	3.0410	4.2015	1.0917	5.0761	3.2647	5.1713	1.7672	1.7664

picture of 2-methylfuran state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	109.280	O1	C2	C6	116.811
O1	C3	C5	109.994	O1	C3	H7	116.243
C2	O1	C3	107.846	C2	C4	C5	106.731
C2	C4	H8	126.060	C2	C6	H10	109.649
C2	C6	H11	110.988	C2	C6	H12	111.410
C3	C5	C6	73.995	C3	C5	H9	126.359
C4	C2	C6	133.907	C4	C5	H9	127.491
C5	C3	H7	133.763	C5	C4	H8	127.209
H10	C6	H11	108.378	H10	C6	H12	108.251
H11	C6	H12	108.069

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	O	-0.127
2	C	0.120
3	C	-0.081
4	C	-0.169
5	C	-0.142
6	C	-0.445
7	H	0.132
8	H	0.143
9	H	0.143
10	H	0.143
11	H	0.140
12	H	0.143

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

	x	y	z	Total
	0.307	0.532	0.000	0.614
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.326	1.132	0.000
y	1.132	-34.063	0.000
z	0.000	0.000	-38.054

Traceless
	x	y	z
x	5.732	1.132	0.000
y	1.132	0.127	0.000
z	0.000	0.000	-5.859

Polar
3z²-r²	-11.717
x²-y²	3.737
xy	1.132
xz	0.000
yz	0.000

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

	x	y	z
x	10.395	-0.128	0.000
y	-0.128	8.852	0.000
z	0.000	0.000	5.731

<r²> (average value of r²) Å²

<r²>	139.971
(<r²>)^1/2	11.831

Conformer 2 (CS)

Jump to S1C1

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-269.343412
Energy at 298.15K	-269.350114
HF Energy	-269.343412
Nuclear repulsion energy	223.451978

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 wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3314	3165	0.21
2	A'	3291	3143	0.64
3	A'	3279	3131	3.64
4	A'	3155	3013	10.48
5	A'	3056	2918	24.84
6	A'	1670	1595	16.04
7	A'	1574	1503	23.38
8	A'	1497	1430	8.24
9	A'	1438	1373	8.06
10	A'	1421	1357	0.02
11	A'	1278	1220	15.32
12	A'	1263	1206	5.76
13	A'	1195	1142	23.30
14	A'	1134	1083	5.73
15	A'	1045	998	22.20
16	A'	1002	957	2.64
17	A'	957	913	18.64
18	A'	915	874	2.91
19	A'	669	639	0.59
20	A'	344	328	2.17
21	A"	3119	2979	12.33
22	A"	1486	1419	8.87
23	A"	1072	1024	1.41
24	A"	895	855	0.07
25	A"	817	780	13.83
26	A"	763	729	73.73
27	A"	645	616	2.02
28	A"	618	590	5.76
29	A"	248	237	6.17
30	A"	124	119	0.29

Unscaled Zero Point Vibrational Energy (zpe) 21640.5 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 20666.6 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 wB97X-D/TZVP

A	B	C
0.29740	0.11912	0.08642

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.028	-0.247	0.000
C2	0.000	0.645	0.000
C3	0.491	-1.494	0.000
C4	-1.175	-0.025	0.000
C5	-0.855	-1.418	0.000
C6	0.360	2.082	0.000
H7	1.193	-2.309	0.000
H8	-2.155	0.421	0.000
H9	-1.541	-2.249	0.000
H10	-0.546	2.687	0.000
H11	0.948	2.341	0.884
H12	0.948	2.341	-0.884

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3607	1.3577	2.2143	2.2180	2.4228	2.0686	3.2530	3.2572	3.3290	2.7354	2.7354
C2	1.3607		2.1939	1.3525	2.2331	1.4821	3.1853	2.1670	3.2782	2.1137	2.1345	2.1345
C3	1.3577	2.1939		2.2209	1.3485	3.5783	1.0758	3.2668	2.1680	4.3069	3.9614	3.9614
C4	2.2143	1.3525	2.2209		1.4292	2.6074	3.2899	1.0774	2.2534	2.7837	3.2993	3.2993
C5	2.2180	2.2331	1.3485	1.4292		3.7055	2.2338	2.2527	1.0771	4.1163	4.2617	4.2617
C6	2.4228	1.4821	3.5783	2.6074	3.7055		4.4692	3.0146	4.7300	1.0895	1.0920	1.0920
H7	2.0686	3.1853	1.0758	3.2899	2.2338	4.4692		4.3206	2.7353	5.2894	4.7390	4.7390
H8	3.2530	2.1670	3.2668	1.0774	2.2527	3.0146	4.3206		2.7397	2.7786	3.7544	3.7544
H9	3.2572	3.2782	2.1680	2.2534	1.0771	4.7300	2.7353	2.7397		5.0345	5.2952	5.2952
H10	3.3290	2.1137	4.3069	2.7837	4.1163	1.0895	5.2894	2.7786	5.0345		1.7698	1.7698
H11	2.7354	2.1345	3.9614	3.2993	4.2617	1.0920	4.7390	3.7544	5.2952	1.7698		1.7670
H12	2.7354	2.1345	3.9614	3.2993	4.2617	1.0920	4.7390	3.7544	5.2952	1.7698	1.7670

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	109.392	O1	C2	C6	116.849
O1	C3	C5	110.091	O1	C3	H7	115.949
C2	O1	C3	107.622	C2	C4	C5	106.758
C2	C4	H8	125.825	C2	C6	H10	109.615
C2	C6	H11	111.131	C2	C6	H12	111.131
C3	C5	C6	74.057	C3	C5	H9	126.349
C4	C2	C6	133.759	C4	C5	H9	127.514
C5	C3	H7	133.959	C5	C4	H8	127.416
H10	C6	H11	108.437	H10	C6	H12	108.437
H11	C6	H12	108.003

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	O	-0.127
2	C	0.119
3	C	-0.080
4	C	-0.169
5	C	-0.142
6	C	-0.444
7	H	0.132
8	H	0.143
9	H	0.143
10	H	0.140
11	H	0.143
12	H	0.143

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

	x	y	z	Total
	-0.478	0.390	0.000	0.617
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.321	-0.489	0.000
y	-0.489	-30.076	0.000
z	0.000	0.000	-38.053

Traceless
	x	y	z
x	-0.256	-0.489	0.000
y	-0.489	6.111	0.000
z	0.000	0.000	-5.855

Polar
3z²-r²	-11.709
x²-y²	-4.245
xy	-0.489
xz	0.000
yz	0.000

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

	x	y	z
x	8.932	0.364	0.000
y	0.364	10.319	0.000
z	0.000	0.000	5.732

<r²> (average value of r²) Å²

<r²>	139.982
(<r²>)^1/2	11.831

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

using model chemistry: wB97X-D/TZVP

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

	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: wB97X-D/TZVP

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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