CCCBDB calculation results Page

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

Conformer 1 (C1)

Jump to S1C2

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-267.774641
Energy at 298.15K	-267.781681
HF Energy	-267.774641
Nuclear repulsion energy	224.905252

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3433	3112	1.64
2	A	3404	3085	1.50
3	A	3391	3074	7.22
4	A	3255	2951	18.97
5	A	3218	2917	21.49
6	A	3169	2873	32.67
7	A	1785	1618	20.29
8	A	1693	1534	32.49
9	A	1608	1458	7.30
10	A	1592	1443	6.28
11	A	1549	1404	6.56
12	A	1527	1384	1.89
13	A	1368	1240	8.54
14	A	1325	1201	14.44
15	A	1264	1146	21.70
16	A	1204	1091	17.41
17	A	1164	1055	0.83
18	A	1096	993	8.80
19	A	1072	971	8.69
20	A	1019	923	28.46
21	A	1004	910	0.20
22	A	971	880	4.33
23	A	917	831	15.25
24	A	850	770	76.24
25	A	701	636	2.11
26	A	696	631	1.13
27	A	659	598	9.44
28	A	361	327	2.41
29	A	268	243	7.06
30	A	165	149	0.21

Unscaled Zero Point Vibrational Energy (zpe) 22864.6 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 20724.4 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/Def2TZVPP

A	B	C
0.30350	0.11995	0.08735

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.084	-1.033	-0.003
C2	0.629	0.106	-0.005
C3	-1.391	-0.717	0.002
C4	-0.207	1.146	-0.002
C5	-1.535	0.604	0.003
C6	2.113	-0.026	0.003
H7	-2.078	-1.530	0.002
H8	0.074	2.176	-0.003
H9	-2.459	1.137	0.005
H10	2.388	-1.059	-0.155
H11	2.561	0.571	-0.781
H12	2.532	0.295	0.949

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3446	1.3440	2.1831	2.1872	2.4178	2.0549	3.2132	3.2170	2.4772	3.1899	3.0848
C2	1.3446		2.1811	1.3341	2.2201	1.4905	3.1634	2.1425	3.2550	2.1153	2.1331	2.1369
C3	1.3440	2.1811		2.2077	1.3288	3.5717	1.0647	3.2427	2.1401	3.7973	4.2291	4.1605
C4	2.1831	1.3341	2.2077		1.4345	2.5997	3.2658	1.0672	2.2517	3.4086	2.9320	3.0217
C5	2.1872	2.2201	1.3288	1.4345		3.7022	2.2019	2.2494	1.0668	4.2634	4.1699	4.1869
C6	2.4178	1.4905	3.5717	2.5997	3.7022		4.4535	3.0013	4.7177	1.0802	1.0820	1.0829
H7	2.0549	3.1634	1.0647	3.2658	2.2019	4.4535		4.2856	2.6944	4.4939	5.1525	5.0481
H8	3.2132	2.1425	3.2427	1.0672	2.2494	3.0013	4.2856		2.7371	3.9799	3.0600	3.2383
H9	3.2170	3.2550	2.1401	2.2517	1.0668	4.7177	2.6944	2.7371		5.3232	5.1117	5.1486
H10	2.4772	2.1153	3.7973	3.4086	4.2634	1.0802	4.4939	3.9799	5.3232		1.7541	1.7527
H11	3.1899	2.1331	4.2291	2.9320	4.1699	1.0820	5.1525	3.0600	5.1117	1.7541		1.7516
H12	3.0848	2.1369	4.1605	3.0217	4.1869	1.0829	5.0481	3.2383	5.1486	1.7527	1.7516

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	109.172	O1	C2	C6	116.939
O1	C3	C5	109.832	O1	C3	H7	116.626
C2	O1	C3	108.431	C2	C4	C5	106.567
C2	C4	H8	125.953	C2	C6	H10	109.712
C2	C6	H11	111.036	C2	C6	H12	111.295
C3	C5	C6	73.981	C3	C5	H9	126.246
C4	C2	C6	133.886	C4	C5	H9	127.757
C5	C3	H7	133.541	C5	C4	H8	127.481
H10	C6	H11	108.439	H10	C6	H12	108.248
H11	C6	H12	108.017

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	O	-0.376
2	C	0.253
3	C	0.072
4	C	-0.185
5	C	-0.117
6	C	-0.181
7	H	0.107
8	H	0.097
9	H	0.102
10	H	0.077
11	H	0.074
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
	0.272	0.547	-0.000	0.611
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.662	1.058	0.000
y	1.058	-34.270	-0.000
z	0.000	-0.000	-38.406

Traceless
	x	y	z
x	5.677	1.058	0.000
y	1.058	0.264	-0.000
z	0.000	-0.000	-5.940

Polar
3z²-r²	-11.881
x²-y²	3.608
xy	1.058
xz	0.000
yz	-0.000

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

	x	y	z
x	10.034	-0.176	0.000
y	-0.176	8.705	0.000
z	0.000	0.000	5.796

<r²> (average value of r²) Å²

<r²>	138.897
(<r²>)^1/2	11.785

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-267.774641
Energy at 298.15K	-267.781683
HF Energy	-267.774641
Nuclear repulsion energy	224.911405

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3433	3112	1.65
2	A'	3404	3085	1.51
3	A'	3391	3074	7.21
4	A'	3255	2951	18.97
5	A'	3169	2873	32.66
6	A'	1786	1619	20.30
7	A'	1693	1534	32.50
8	A'	1608	1458	7.30
9	A'	1549	1404	6.53
10	A'	1527	1384	1.88
11	A'	1368	1240	8.51
12	A'	1325	1201	14.46
13	A'	1264	1146	21.81
14	A'	1204	1091	17.36
15	A'	1096	993	8.74
16	A'	1072	971	8.72
17	A'	1019	923	28.48
18	A'	971	881	4.32
19	A'	696	631	1.13
20	A'	361	327	2.41
21	A"	3218	2917	21.48
22	A"	1592	1443	6.28
23	A"	1165	1056	0.83
24	A"	1004	910	0.20
25	A"	917	832	15.23
26	A"	850	770	76.27
27	A"	701	636	2.10
28	A"	659	598	9.44
29	A"	268	243	7.05
30	A"	165	150	0.21

Unscaled Zero Point Vibrational Energy (zpe) 22865.2 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 20725.0 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/Def2TZVPP

A	B	C
0.30352	0.11996	0.08736

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.009	-0.253	0.000
C2	0.000	0.639	0.000
C3	0.477	-1.489	0.000
C4	-1.164	-0.012	0.000
C5	-0.849	-1.412	0.000
C6	0.373	2.074	0.000
H7	1.165	-2.301	0.000
H8	-2.131	0.438	0.000
H9	-1.528	-2.235	0.000
H10	-0.518	2.687	0.000
H11	0.961	2.320	0.876
H12	0.961	2.320	-0.876

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3464	1.3454	2.1857	2.1899	2.4128	2.0542	3.2151	3.2194	3.3129	2.7187	2.7187
C2	1.3464		2.1803	1.3333	2.2196	1.4833	3.1624	2.1406	3.2548	2.1131	2.1255	2.1255
C3	1.3454	2.1803		2.2073	1.3286	3.5648	1.0647	3.2429	2.1396	4.2930	3.9383	3.9383
C4	2.1857	1.3333	2.2073		1.4347	2.5912	3.2655	1.0672	2.2525	2.7758	3.2742	3.2742
C5	2.1899	2.2196	1.3286	1.4347		3.6944	2.2021	2.2508	1.0669	4.1128	4.2395	4.2395
C6	2.4128	1.4833	3.5648	2.5912	3.6944		4.4469	2.9911	4.7101	1.0809	1.0832	1.0832
H7	2.0542	3.1624	1.0647	3.2655	2.2021	4.4469		4.2861	2.6943	5.2648	4.7082	4.7082
H8	3.2151	2.1406	3.2429	1.0672	2.2508	2.9911	4.2861		2.7404	2.7682	3.7241	3.7241
H9	3.2194	3.2548	2.1396	2.2525	1.0669	4.7101	2.6943	2.7404		5.0251	5.2643	5.2643
H10	3.3129	2.1131	4.2930	2.7758	4.1128	1.0809	5.2648	2.7682	5.0251		1.7571	1.7571
H11	2.7187	2.1255	3.9383	3.2742	4.2395	1.0832	4.7082	3.7241	5.2643	1.7571		1.7517
H12	2.7187	2.1255	3.9383	3.2742	4.2395	1.0832	4.7082	3.7241	5.2643	1.7571	1.7517

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	109.307	O1	C2	C6	116.924
O1	C3	C5	109.965	O1	C3	H7	116.449
C2	O1	C3	108.194	C2	C4	C5	106.563
C2	C4	H8	125.821	C2	C6	H10	109.999
C2	C6	H11	110.858	C2	C6	H12	110.858
C3	C5	C6	74.000	C3	C5	H9	126.204
C4	C2	C6	133.769	C4	C5	H9	127.825
C5	C3	H7	133.586	C5	C4	H8	127.616
H10	C6	H11	108.568	H10	C6	H12	108.568
H11	C6	H12	107.911

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	O	-0.376
2	C	0.253
3	C	0.072
4	C	-0.185
5	C	-0.117
6	C	-0.181
7	H	0.107
8	H	0.097
9	H	0.102
10	H	0.074
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
	-0.495	0.357	0.000	0.611
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.514	-0.425	0.000
y	-0.425	-30.419	0.000
z	0.000	0.000	-38.405

Traceless
	x	y	z
x	-0.101	-0.425	0.000
y	-0.425	6.041	0.000
z	0.000	0.000	-5.939

Polar
3z²-r²	-11.879
x²-y²	-4.095
xy	-0.425
xz	0.000
yz	0.000

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

	x	y	z
x	8.797	0.380	0.000
y	0.380	9.942	0.000
z	0.000	0.000	5.796

<r²> (average value of r²) Å²

<r²>	138.889
(<r²>)^1/2	11.785

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

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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