CCCBDB calculation results Page

using model chemistry: PBEPBE/6-31G(2df,p)

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 PBEPBE/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-269.030447
Energy at 298.15K	-269.036886
HF Energy	-269.030447
Nuclear repulsion energy	221.519674

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 PBEPBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3220	3187	0.96
2	A'	3198	3165	1.45
3	A'	3187	3154	4.05
4	A'	3080	3048	7.70
5	A'	2971	2940	30.90
6	A'	1598	1581	13.43
7	A'	1504	1489	13.77
8	A'	1442	1427	7.43
9	A'	1373	1359	2.64
10	A'	1360	1346	1.38
11	A'	1221	1208	10.51
12	A'	1209	1197	4.14
13	A'	1153	1142	13.20
14	A'	1087	1076	3.13
15	A'	1013	1003	23.34
16	A'	958	948	2.77
17	A'	913	903	11.69
18	A'	872	863	2.93
19	A'	647	640	0.75
20	A'	325	321	1.72
21	A"	3027	2996	12.92
22	A"	1421	1407	5.86
23	A"	1022	1012	2.19
24	A"	803	795	0.14
25	A"	762	754	29.18
26	A"	698	691	28.97
27	A"	621	615	1.30
28	A"	597	591	3.38
29	A"	234	232	4.04
30	A"	109	108	0.04

Unscaled Zero Point Vibrational Energy (zpe) 20812.4 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 20598.0 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 PBEPBE/6-31G(2df,p)

A	B	C
0.29087	0.11751	0.08504

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.044	-0.243	0.000
C2	0.000	0.650	0.000
C3	0.501	-1.499	0.000
C4	-1.190	-0.033	0.000
C5	-0.864	-1.431	0.000
C6	0.357	2.094	0.000
H7	1.217	-2.316	0.000
H8	-2.181	0.413	0.000
H9	-1.554	-2.271	0.000
H10	-0.560	2.701	0.000
H11	0.951	2.369	0.888
H12	0.951	2.369	-0.888

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3735	1.3686	2.2434	2.2478	2.4357	2.0797	3.2911	3.2957	3.3527	2.7604	2.7604
C2	1.3735		2.2063	1.3715	2.2530	1.4876	3.2050	2.1939	3.3083	2.1267	2.1563	2.1563
C3	1.3686	2.2063		2.2375	1.3665	3.5958	1.0858	3.2935	2.1947	4.3322	3.9941	3.9941
C4	2.2434	1.3715	2.2375		1.4355	2.6294	3.3165	1.0871	2.2676	2.8059	3.3376	3.3376
C5	2.2478	2.2530	1.3665	1.4355		3.7303	2.2608	2.2660	1.0868	4.1436	4.3039	4.3039
C6	2.4357	1.4876	3.5958	2.6294	3.7303		4.4924	3.0439	4.7647	1.0995	1.1037	1.1037
H7	2.0797	3.2050	1.0858	3.3165	2.2608	4.4924		4.3574	2.7706	5.3220	4.7753	4.7753
H8	3.2911	2.1939	3.2935	1.0871	2.2660	3.0439	4.3574		2.7563	2.8045	3.7980	3.7980
H9	3.2957	3.3083	2.1947	2.2676	1.0868	4.7647	2.7706	2.7563		5.0708	5.3472	5.3472
H10	3.3527	2.1267	4.3322	2.8059	4.1436	1.0995	5.3220	2.8045	5.0708		1.7839	1.7839
H11	2.7604	2.1563	3.9941	3.3376	4.3039	1.1037	4.7753	3.7980	5.3472	1.7839		1.7770
H12	2.7604	2.1563	3.9941	3.3376	4.3039	1.1037	4.7753	3.7980	5.3472	1.7839	1.7770

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	116.655
O1	C3	C5	110.538	O1	C3	H7	115.371
C2	O1	C3	107.139	C2	C4	C5	106.745
C2	C4	H8	125.940	C2	C6	H10	109.667
C2	C6	H11	111.780	C2	C6	H12	111.780
C3	C5	C6	73.748	C3	C5	H9	126.534
C4	C2	C6	133.721	C4	C5	H9	127.513
C5	C3	H7	134.091	C5	C4	H8	127.315
H10	C6	H11	108.123	H10	C6	H12	108.123
H11	C6	H12	107.218

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.147
2	C	0.361
3	C	-0.033
4	C	-0.270
5	C	-0.174
6	C	-0.529
7	H	0.131
8	H	0.106
9	H	0.110
10	H	0.147
11	H	0.149
12	H	0.149

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

	x	y	z	Total
	-0.328	0.377	0.000	0.500
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.634	-0.463	0.000
y	-0.463	-30.082	0.000
z	0.000	0.000	-36.973

Traceless
	x	y	z
x	-0.107	-0.463	0.000
y	-0.463	5.222	0.000
z	0.000	0.000	-5.115

Polar
3z²-r²	-10.231
x²-y²	-3.553
xy	-0.463
xz	0.000
yz	0.000

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

	x	y	z
x	8.496	0.362	0.000
y	0.362	10.677	0.000
z	0.000	0.000	4.606

<r²> (average value of r²) Å²

<r²>	141.569
(<r²>)^1/2	11.898

	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: PBEPBE/6-31G(2df,p)

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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