CCCBDB calculation results Page

using model chemistry: mPW1PW91/aug-cc-pVDZ

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 mPW1PW91/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-269.312951
Energy at 298.15K	-269.319629
HF Energy	-269.312951
Nuclear repulsion energy	222.660364

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3315	3177	0.25
2	A'	3289	3152	0.51
3	A'	3277	3140	4.28
4	A'	3170	3038	9.12
5	A'	3057	2929	29.66
6	A'	1665	1595	15.01
7	A'	1569	1504	22.46
8	A'	1475	1413	5.69
9	A'	1421	1362	6.84
10	A'	1399	1340	1.06
11	A'	1268	1215	14.74
12	A'	1249	1197	2.23
13	A'	1185	1136	19.08
14	A'	1124	1078	3.95
15	A'	1037	993	25.80
16	A'	989	948	2.03
17	A'	946	907	15.71
18	A'	902	864	3.10
19	A'	666	639	0.64
20	A'	339	325	2.28
21	A"	3123	2993	12.40
22	A"	1453	1393	7.39
23	A"	1051	1007	1.03
24	A"	863	827	0.23
25	A"	803	769	20.15
26	A"	740	709	65.41
27	A"	642	616	1.15
28	A"	617	591	7.49
29	A"	246	236	5.92
30	A"	135	129	0.13

Unscaled Zero Point Vibrational Energy (zpe) 21507.5 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 20610.6 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.29466	0.11852	0.08589

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.035	-0.240	0.000
C2	0.000	0.646	0.000
C3	0.502	-1.491	0.000
C4	-1.183	-0.032	0.000
C5	-0.855	-1.427	0.000
C6	0.352	2.086	0.000
H7	1.211	-2.310	0.000
H8	-2.172	0.412	0.000
H9	-1.539	-2.269	0.000
H10	-0.563	2.687	0.000
H11	0.942	2.353	0.887
H12	0.942	2.353	-0.887

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3626	1.3595	2.2273	2.2316	2.4247	2.0768	3.2721	3.2767	3.3345	2.7427	2.7427
C2	1.3626		2.1958	1.3635	2.2432	1.4825	3.1943	2.1843	3.2962	2.1165	2.1421	2.1421
C3	1.3595	2.1958		2.2291	1.3586	3.5807	1.0824	3.2823	2.1840	4.3115	3.9700	3.9700
C4	2.2273	1.3635	2.2291		1.4336	2.6160	3.3040	1.0841	2.2650	2.7884	3.3155	3.3155
C5	2.2316	2.2432	1.3586	1.4336		3.7155	2.2460	2.2625	1.0840	4.1245	4.2793	4.2793
C6	2.4247	1.4825	3.5807	2.6160	3.7155		4.4791	3.0287	4.7479	1.0944	1.0983	1.0983
H7	2.0768	3.1943	1.0824	3.3040	2.2460	4.4791		4.3415	2.7495	5.3017	4.7542	4.7542
H8	3.2721	2.1843	3.2823	1.0841	2.2625	3.0287	4.3415		2.7548	2.7859	3.7752	3.7752
H9	3.2767	3.2962	2.1840	2.2650	1.0840	4.7479	2.7495	2.7548		5.0506	5.3204	5.3204
H10	3.3345	2.1165	4.3115	2.7884	4.1245	1.0944	5.3017	2.7859	5.0506		1.7786	1.7786
H11	2.7427	2.1421	3.9700	3.3155	4.2793	1.0983	4.7542	3.7752	5.3204	1.7786		1.7739
H12	2.7427	2.1421	3.9700	3.3155	4.2793	1.0983	4.7542	3.7752	5.3204	1.7786	1.7739

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	109.574	O1	C2	C6	116.850
O1	C3	C5	110.370	O1	C3	H7	116.069
C2	O1	C3	107.538	C2	C4	C5	106.610
C2	C4	H8	125.983	C2	C6	H10	109.520
C2	C6	H11	111.333	C2	C6	H12	111.333
C3	C5	C6	73.727	C3	C5	H9	126.415
C4	C2	C6	133.575	C4	C5	H9	127.677
C5	C3	H7	133.561	C5	C4	H8	127.407
H10	C6	H11	108.419	H10	C6	H12	108.419
H11	C6	H12	107.720

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.594
2	C	-0.174
3	C	0.357
4	C	1.091
5	C	0.572
6	C	0.187
7	H	-0.435
8	H	-0.508
9	H	-0.417
10	H	-0.079
11	H	0.001
12	H	0.001

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

	x	y	z	Total
	-0.473	0.437	0.000	0.644
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.358	-0.445	0.000
y	-0.445	-30.430	0.000
z	0.000	0.000	-38.182

Traceless
	x	y	z
x	-0.052	-0.445	0.000
y	-0.445	5.840	0.000
z	0.000	0.000	-5.787

Polar
3z²-r²	-11.575
x²-y²	-3.928
xy	-0.445
xz	0.000
yz	0.000

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

	x	y	z
x	9.472	0.327	0.000
y	0.327	11.565	0.000
z	0.000	0.000	6.553

<r²> (average value of r²) Å²

<r²>	140.864
(<r²>)^1/2	11.869

	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: mPW1PW91/aug-cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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