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 BLYP/6-31G*

	hartrees
Energy at 0K	-269.234671
Energy at 298.15K	-269.241075
HF Energy	-269.234671
Nuclear repulsion energy	220.163739

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 BLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3216	3190	3.01
2	A	3186	3160	4.83
3	A	3174	3148	7.01
4	A	3055	3030	14.02
5	A	3002	2978	22.28
6	A	2961	2937	38.97
7	A	1594	1581	9.55
8	A	1505	1493	8.28
9	A	1478	1466	14.37
10	A	1466	1454	5.55
11	A	1407	1395	2.67
12	A	1379	1368	1.27
13	A	1229	1219	1.27
14	A	1196	1187	13.19
15	A	1142	1132	11.48
16	A	1075	1066	6.70
17	A	1051	1043	2.35
18	A	1019	1011	17.57
19	A	969	961	2.15
20	A	901	894	17.25
21	A	874	866	3.50
22	A	815	808	0.36
23	A	769	763	23.51
24	A	687	681	30.28
25	A	638	633	0.89
26	A	613	608	1.40
27	A	592	587	3.21
28	A	326	324	1.79
29	A	232	230	3.96
30	A	113	112	0.08

Unscaled Zero Point Vibrational Energy (zpe) 20831.3 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 20662.5 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 BLYP/6-31G*

A	B	C
0.28794	0.11585	0.08392

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.070	-1.072	-0.002
C2	0.641	0.109	-0.002
C3	-1.405	-0.743	0.001
C4	-0.229	1.176	-0.002
C5	-1.567	0.619	0.002
C6	2.144	-0.011	0.002
H7	-2.099	-1.580	0.002
H8	0.041	2.231	-0.002
H9	-2.508	1.165	0.003
H10	2.438	-1.061	-0.140
H11	2.597	0.583	-0.808
H12	2.582	0.338	0.953

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3782	1.3745	2.2534	2.2576	2.4555	2.0913	3.3042	3.3084	2.5122	3.2411	3.1516
C2	1.3782		2.2169	1.3774	2.2664	1.5076	3.2189	2.2056	3.3219	2.1484	2.1679	2.1750
C3	1.3745	2.2169		2.2515	1.3720	3.6243	1.0869	3.3071	2.2045	3.8589	4.2936	4.2394
C4	2.2534	1.3774	2.2515		1.4493	2.6535	3.3310	1.0884	2.2791	3.4840	2.9981	3.0846
C5	2.2576	2.2664	1.3720	1.4493		3.7640	2.2628	2.2763	1.0883	4.3453	4.2421	4.2656
C6	2.4555	1.5076	3.6243	2.6535	3.7640		4.5240	3.0742	4.7985	1.1000	1.1022	1.1035
H7	2.0913	3.2189	1.0869	3.3310	2.2628	4.5240		4.3706	2.7761	4.5685	5.2335	5.1472
H8	3.3042	2.2056	3.3071	1.0884	2.2763	3.0742	4.3706		2.7622	4.0750	3.1465	3.3097
H9	3.3084	3.3219	2.2045	2.2791	1.0883	4.7985	2.7761	2.7622		5.4259	5.2018	5.2434
H10	2.5122	2.1484	3.8589	3.4840	4.3453	1.1000	4.5685	4.0750	5.4259		1.7826	1.7813
H11	3.2411	2.1679	4.2936	2.9981	4.2421	1.1022	5.2335	3.1465	5.2018	1.7826		1.7785
H12	3.1516	2.1750	4.2394	3.0846	4.2656	1.1035	5.1472	3.3097	5.2434	1.7813	1.7785

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	109.719	O1	C2	C6	116.550
O1	C3	C5	110.566	O1	C3	H7	115.846
C2	O1	C3	107.291	C2	C4	C5	106.570
C2	C4	H8	126.484	C2	C6	H10	109.968
C2	C6	H11	111.394	C2	C6	H12	111.887
C3	C5	C6	73.607	C3	C5	H9	126.899
C4	C2	C6	133.730	C4	C5	H9	127.247
C5	C3	H7	133.588	C5	C4	H8	126.946
H10	C6	H11	108.082	H10	C6	H12	107.876
H11	C6	H12	107.479

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.402
2	C	0.344
3	C	0.081
4	C	-0.174
5	C	-0.143
6	C	-0.498
7	H	0.122
8	H	0.102
9	H	0.107
10	H	0.155
11	H	0.150
12	H	0.155

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

	x	y	z	Total
	0.245	0.485	-0.000	0.543
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.420	1.047	-0.001
y	1.047	-33.832	0.000
z	-0.001	0.000	-37.181

Traceless
	x	y	z
x	5.086	1.047	-0.001
y	1.047	-0.032	0.000
z	-0.001	0.000	-5.055

Polar
3z²-r²	-10.109
x²-y²	3.412
xy	1.047
xz	-0.001
yz	0.000

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

	x	y	z
x	10.413	-0.024	0.000
y	-0.024	8.271	-0.000
z	0.000	-0.000	4.045

<r²> (average value of r²) Å²

<r²>	143.251
(<r²>)^1/2	11.969

Conformer 2 (CS)

Jump to S1C1

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-269.234662
Energy at 298.15K	-269.241062
HF Energy	-269.234662
Nuclear repulsion energy	220.157417

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 BLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3216	3190	2.96
2	A'	3186	3160	4.89
3	A'	3174	3149	6.99
4	A'	3055	3030	13.99
5	A'	2961	2937	39.04
6	A'	1594	1581	9.56
7	A'	1505	1493	8.30
8	A'	1477	1465	14.34
9	A'	1406	1395	2.67
10	A'	1379	1368	1.29
11	A'	1229	1219	1.23
12	A'	1197	1187	13.30
13	A'	1141	1132	11.37
14	A'	1075	1066	6.66
15	A'	1020	1011	17.81
16	A'	969	961	2.09
17	A'	902	894	17.22
18	A'	873	866	3.46
19	A'	638	633	0.89
20	A'	326	323	1.80
21	A"	3003	2978	22.29
22	A"	1466	1454	5.55
23	A"	1051	1043	2.33
24	A"	815	809	0.27
25	A"	769	763	23.83
26	A"	687	681	29.98
27	A"	613	608	1.46
28	A"	592	587	3.25
29	A"	231	229	3.95
30	A"	112	111	0.07

Unscaled Zero Point Vibrational Energy (zpe) 20831.1 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 20662.4 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 BLYP/6-31G*

A	B	C
0.28795	0.11583	0.08392

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.048	-0.245	0.000
C2	0.000	0.651	0.000
C3	0.503	-1.508	0.000
C4	-1.196	-0.031	0.000
C5	-0.867	-1.444	0.000
C6	0.360	2.110	0.000
H7	1.213	-2.330	0.000
H8	-2.191	0.411	0.000
H9	-1.561	-2.282	0.000
H10	-0.554	2.721	0.000
H11	0.956	2.381	0.889
H12	0.956	2.381	-0.889

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3784	1.3757	2.2540	2.2593	2.4531	2.0919	3.3042	3.3100	3.3708	2.7740	2.7740
C2	1.3784		2.2163	1.3764	2.2668	1.5030	3.2184	2.2038	3.3222	2.1431	2.1675	2.1675
C3	1.3757	2.2163		2.2509	1.3711	3.6206	1.0870	3.3065	2.2039	4.3588	4.0151	4.0151
C4	2.2540	1.3764	2.2509		1.4507	2.6465	3.3305	1.0882	2.2807	2.8255	3.3521	3.3521
C5	2.2593	2.2668	1.3711	1.4507		3.7595	2.2615	2.2781	1.0882	4.1763	4.3293	4.3293
C6	2.4531	1.5030	3.6206	2.6465	3.7595		4.5214	3.0651	4.7937	1.0996	1.1038	1.1038
H7	2.0919	3.2184	1.0870	3.3305	2.2615	4.5214		4.3702	2.7747	5.3514	4.8015	4.8015
H8	3.3042	2.2038	3.3065	1.0882	2.2781	3.0651	4.3702		2.7651	2.8314	3.8175	3.8175
H9	3.3100	3.3222	2.2039	2.2807	1.0882	4.7937	2.7747	2.7651		5.1033	5.3730	5.3730
H10	3.3708	2.1431	4.3588	2.8255	4.1763	1.0996	5.3514	2.8314	5.1033		1.7845	1.7845
H11	2.7740	2.1675	4.0151	3.3521	4.3293	1.1038	4.8015	3.8175	5.3730	1.7845		1.7778
H12	2.7740	2.1675	4.0151	3.3521	4.3293	1.1038	4.8015	3.8175	5.3730	1.7845	1.7778

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	109.810	O1	C2	C6	116.652
O1	C3	C5	110.672	O1	C3	H7	115.801
C2	O1	C3	107.161	C2	C4	C5	106.573
C2	C4	H8	126.410	C2	C6	H10	109.893
C2	C6	H11	111.590	C2	C6	H12	111.590
C3	C5	C6	73.631	C3	C5	H9	126.926
C4	C2	C6	133.538	C4	C5	H9	127.290
C5	C3	H7	133.527	C5	C4	H8	127.017
H10	C6	H11	108.170	H10	C6	H12	108.170
H11	C6	H12	107.288

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.402
2	C	0.344
3	C	0.081
4	C	-0.174
5	C	-0.143
6	C	-0.498
7	H	0.122
8	H	0.102
9	H	0.107
10	H	0.150
11	H	0.155
12	H	0.155

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

	x	y	z	Total
	-0.437	0.322	0.000	0.543
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.083	-0.428	0.000
y	-0.428	-30.169	0.000
z	0.000	0.000	-37.181

Traceless
	x	y	z
x	-0.409	-0.428	0.000
y	-0.428	5.464	0.000
z	0.000	0.000	-5.055

Polar
3z²-r²	-10.111
x²-y²	-3.915
xy	-0.428
xz	0.000
yz	0.000

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

	x	y	z
x	8.339	0.375	0.000
y	0.375	10.347	0.000
z	0.000	0.000	4.045

<r²> (average value of r²) Å²

<r²>	143.260
(<r²>)^1/2	11.969

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

using model chemistry: BLYP/6-31G*

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: BLYP/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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