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 B97D3/6-31+G**

	hartrees
Energy at 0K	-269.188589
Energy at 298.15K	-269.195043
HF Energy	-269.188589
Nuclear repulsion energy	220.966306

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3246	3190	1.45
2	A	3217	3162	3.66
3	A	3205	3150	7.18
4	A	3088	3035	14.35
5	A	3039	2987	18.44
6	A	2983	2931	43.45
7	A	1604	1576	12.59
8	A	1510	1484	17.72
9	A	1466	1440	10.91
10	A	1450	1425	7.55
11	A	1393	1369	2.80
12	A	1379	1355	2.29
13	A	1227	1206	0.41
14	A	1211	1190	16.15
15	A	1144	1125	17.44
16	A	1084	1066	5.45
17	A	1039	1021	0.96
18	A	1020	1002	22.17
19	A	970	954	3.06
20	A	910	894	17.67
21	A	885	870	4.19
22	A	825	811	0.12
23	A	770	756	32.15
24	A	691	679	60.03
25	A	650	639	0.51
26	A	613	602	2.45
27	A	593	583	5.18
28	A	332	326	2.29
29	A	229	225	6.14
30	A	114	112	0.16

Unscaled Zero Point Vibrational Energy (zpe) 20941.3 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 20581.1 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 B97D3/6-31+G**

A	B	C
0.29000	0.11672	0.08455

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.072	-1.072	0.000
C2	0.647	0.108	0.000
C3	-1.408	-0.739	-0.000
C4	-0.224	1.170	0.000
C5	-1.555	0.622	-0.000
C6	2.131	-0.015	-0.000
H7	-2.098	-1.572	-0.000
H8	0.054	2.219	-0.000
H9	-2.491	1.169	0.000
H10	2.491	-0.555	-0.888
H11	2.582	0.985	0.000
H12	2.491	-0.556	0.887

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3813	1.3772	2.2471	2.2513	2.4438	2.0873	3.2929	3.2976	2.7614	3.3575	2.7612
C2	1.3813		2.2227	1.3733	2.2609	1.4896	3.2186	2.1925	3.3126	2.1518	2.1245	2.1518
C3	1.3772	2.2227		2.2469	1.3690	3.6129	1.0822	3.2994	2.1939	4.0035	4.3465	4.0036
C4	2.2471	1.3733	2.2469		1.4397	2.6361	3.3223	1.0846	2.2678	3.3369	2.8114	3.3372
C5	2.2513	2.2609	1.3690	1.4397		3.7407	2.2611	2.2665	1.0844	4.3063	4.1524	4.3066
C6	2.4438	1.4896	3.6129	2.6361	3.7407		4.5074	3.0500	4.7717	1.1001	1.0964	1.1001
H7	2.0873	3.2186	1.0822	3.3223	2.2611	4.5074		4.3596	2.7696	4.7839	5.3333	4.7840
H8	3.2929	2.1925	3.2994	1.0846	2.2665	3.0500	4.3596		2.7533	3.7976	2.8127	3.7982
H9	3.2976	3.3126	2.1939	2.2678	1.0844	4.7717	2.7696	2.7533		5.3466	5.0764	5.3468
H10	2.7614	2.1518	4.0035	3.3369	4.3063	1.1001	4.7839	3.7976	5.3466		1.7803	1.7755
H11	3.3575	2.1245	4.3465	2.8114	4.1524	1.0964	5.3333	2.8127	5.0764	1.7803		1.7803
H12	2.7612	2.1518	4.0036	3.3372	4.3066	1.1001	4.7840	3.7982	5.3468	1.7755	1.7803

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	108.920	O1	C2	C6	116.953
O1	C3	C5	109.687	O1	C3	H7	116.198
C2	O1	C3	108.105	C2	C4	C5	106.976
C2	C4	H8	125.950	C2	C6	H10	109.932
C2	C6	H11	111.130	C2	C6	H12	111.639
C3	C5	C6	74.137	C3	C5	H9	126.376
C4	C2	C6	134.123	C4	C5	H9	127.311
C5	C3	H7	134.115	C5	C4	H8	127.074
H10	C6	H11	108.243	H10	C6	H12	108.031
H11	C6	H12	107.741

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	O	-0.208
2	C	0.006
3	C	0.025
4	C	0.191
5	C	-0.217
6	C	-0.736
7	H	0.145
8	H	0.138
9	H	0.142
10	H	0.174
11	H	0.166
12	H	0.174

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

	x	y	z	Total
	0.348	0.589	-0.000	0.684
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.728	1.105	-0.000
y	1.105	-34.504	0.001
z	-0.000	0.001	-38.481

Traceless
	x	y	z
x	5.765	1.105	-0.000
y	1.105	0.100	0.001
z	-0.000	0.001	-5.866

Polar
3z²-r²	-11.731
x²-y²	3.776
xy	1.105
xz	-0.000
yz	0.001

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

	x	y	z
x	11.406	-0.056	0.000
y	-0.056	9.422	0.000
z	0.000	0.000	6.253

<r²> (average value of r²) Å²

<r²>	142.794
(<r²>)^1/2	11.950

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-269.188578
Energy at 298.15K	-269.195029
HF Energy	-269.188578
Nuclear repulsion energy	220.973615

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3246	3190	1.49
2	A'	3215	3160	3.40
3	A'	3203	3148	7.38
4	A'	3088	3035	14.29
5	A'	2983	2931	43.56
6	A'	1603	1575	12.59
7	A'	1510	1484	17.72
8	A'	1465	1440	10.84
9	A'	1392	1368	2.86
10	A'	1379	1355	2.31
11	A'	1228	1206	0.38
12	A'	1211	1190	16.26
13	A'	1144	1125	17.55
14	A'	1085	1066	5.23
15	A'	1020	1003	22.53
16	A'	970	953	2.92
17	A'	910	894	17.57
18	A'	885	870	4.15
19	A'	650	639	0.52
20	A'	331	326	2.30
21	A"	3039	2987	18.43
22	A"	1450	1425	7.53
23	A"	1038	1021	0.94
24	A"	825	811	0.01
25	A"	768	755	32.45
26	A"	692	680	59.57
27	A"	613	602	2.50
28	A"	593	583	5.36
29	A"	228	224	6.12
30	A"	113	111	0.15

Unscaled Zero Point Vibrational Energy (zpe) 20937.8 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 20577.7 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 B97D3/6-31+G**

A	B	C
0.29001	0.11673	0.08456

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.045	-0.247	0.000
C2	0.000	0.655	0.000
C3	0.498	-1.510	0.000
C4	-1.191	-0.029	0.000
C5	-0.869	-1.432	0.000
C6	0.363	2.100	0.000
H7	1.207	-2.328	0.000
H8	-2.180	0.417	0.000
H9	-1.562	-2.266	0.000
H10	-0.550	2.707	0.000
H11	0.955	2.367	0.888
H12	0.955	2.367	-0.888

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3810	1.3770	2.2470	2.2512	2.4443	2.0873	3.2927	3.2975	3.3572	2.7622	2.7622
C2	1.3810		2.2224	1.3734	2.2607	1.4897	3.2183	2.1926	3.3126	2.1240	2.1519	2.1519
C3	1.3770	2.2224		2.2468	1.3691	3.6131	1.0822	3.2994	2.1939	4.3457	4.0041	4.0041
C4	2.2470	1.3734	2.2468		1.4395	2.6357	3.3222	1.0846	2.2678	2.8097	3.3369	3.3369
C5	2.2512	2.2607	1.3691	1.4395		3.7405	2.2611	2.2665	1.0844	4.1509	4.3066	4.3066
C6	2.4443	1.4897	3.6131	2.6357	3.7405		4.5078	3.0492	4.7715	1.0964	1.1001	1.1001
H7	2.0873	3.2183	1.0822	3.3222	2.2611	4.5078		4.3596	2.7694	5.3327	4.7849	4.7849
H8	3.2927	2.1926	3.2994	1.0846	2.2665	3.0492	4.3596		2.7534	2.8104	3.7971	3.7971
H9	3.2975	3.3126	2.1939	2.2678	1.0844	4.7715	2.7694	2.7534		5.0748	5.3469	5.3469
H10	3.3572	2.1240	4.3457	2.8097	4.1509	1.0964	5.3327	2.8104	5.0748		1.7804	1.7804
H11	2.7622	2.1519	4.0041	3.3369	4.3066	1.1001	4.7849	3.7971	5.3469	1.7804		1.7756
H12	2.7622	2.1519	4.0041	3.3369	4.3066	1.1001	4.7849	3.7971	5.3469	1.7804	1.7756

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	109.004	O1	C2	C6	116.914
O1	C3	C5	109.804	O1	C3	H7	115.991
C2	O1	C3	107.877	C2	C4	C5	107.017
C2	C4	H8	125.772	C2	C6	H10	109.603
C2	C6	H11	111.480	C2	C6	H12	111.480
C3	C5	C6	74.159	C3	C5	H9	126.306
C4	C2	C6	134.082	C4	C5	H9	127.396
C5	C3	H7	134.205	C5	C4	H8	127.211
H10	C6	H11	108.269	H10	C6	H12	108.269
H11	C6	H12	107.624

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	O	-0.208
2	C	0.006
3	C	0.025
4	C	0.192
5	C	-0.217
6	C	-0.737
7	H	0.145
8	H	0.138
9	H	0.142
10	H	0.166
11	H	0.174
12	H	0.174

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

	x	y	z	Total
	-0.523	0.440	0.000	0.684
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.760	-0.436	0.000
y	-0.436	-30.475	0.000
z	0.000	0.000	-38.480

Traceless
	x	y	z
x	-0.283	-0.436	0.000
y	-0.436	6.145	0.000
z	0.000	0.000	-5.863

Polar
3z²-r²	-11.725
x²-y²	-4.285
xy	-0.436
xz	0.000
yz	0.000

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

	x	y	z
x	9.492	0.374	0.000
y	0.374	11.336	0.000
z	0.000	0.000	6.254

<r²> (average value of r²) Å²

<r²>	142.789
(<r²>)^1/2	11.949

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

using model chemistry: B97D3/6-31+G**

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: B97D3/6-31+G**

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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