CCCBDB calculation results Page

using model chemistry: B3PW91/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 B3PW91/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B3PW91/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-269.261818
Energy at 298.15K	-269.268450
HF Energy	-269.261818
Nuclear repulsion energy	222.347748

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3298	3183	0.46
2	A'	3273	3159	0.65
3	A'	3261	3147	4.25
4	A'	3158	3048	7.60
5	A'	3043	2936	30.83
6	A'	1659	1601	15.64
7	A'	1563	1508	18.88
8	A'	1465	1414	4.60
9	A'	1417	1367	7.04
10	A'	1393	1344	1.24
11	A'	1267	1223	15.39
12	A'	1242	1198	2.86
13	A'	1183	1142	16.97
14	A'	1119	1080	4.18
15	A'	1028	992	27.30
16	A'	982	948	2.11
17	A'	943	910	13.78
18	A'	897	866	2.71
19	A'	665	642	0.66
20	A'	337	325	2.06
21	A"	3109	3000	11.88
22	A"	1441	1390	7.83
23	A"	1047	1011	2.78
24	A"	873	843	0.11
25	A"	808	779	16.04
26	A"	739	713	47.52
27	A"	643	621	1.01
28	A"	616	595	5.85
29	A"	244	235	5.29
30	A"	121	117	0.15

Unscaled Zero Point Vibrational Energy (zpe) 21416.5 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 20666.9 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 B3PW91/cc-pVDZ

A	B	C
0.29338	0.11833	0.08568

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.037	-0.239	0.000
C2	0.000	0.646	0.000
C3	0.504	-1.491	0.000
C4	-1.185	-0.034	0.000
C5	-0.856	-1.430	0.000
C6	0.351	2.088	0.000
H7	1.218	-2.308	0.000
H8	-2.178	0.410	0.000
H9	-1.542	-2.273	0.000
H10	-0.564	2.695	0.000
H11	0.945	2.358	0.888
H12	0.945	2.358	-0.888

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3636	1.3604	2.2321	2.2363	2.4263	2.0769	3.2801	3.2845	3.3432	2.7468	2.7468
C2	1.3636		2.1954	1.3664	2.2450	1.4838	3.1956	2.1907	3.3010	2.1257	2.1479	2.1479
C3	1.3604	2.1954		2.2308	1.3613	3.5819	1.0857	3.2871	2.1904	4.3204	3.9747	3.9747
C4	2.2321	1.3664	2.2308		1.4340	2.6192	3.3092	1.0872	2.2671	2.7990	3.3239	3.3239
C5	2.2363	2.2450	1.3613	1.4340		3.7184	2.2528	2.2651	1.0871	4.1352	4.2870	4.2870
C6	2.4263	1.4838	3.5819	2.6192	3.7184		4.4809	3.0346	4.7535	1.0982	1.1023	1.1023
H7	2.0769	3.1956	1.0857	3.3092	2.2528	4.4809		4.3500	2.7607	5.3118	4.7582	4.7582
H8	3.2801	2.1907	3.2871	1.0872	2.2651	3.0346	4.3500		2.7567	2.7979	3.7864	3.7864
H9	3.2845	3.3010	2.1904	2.2671	1.0871	4.7535	2.7607	2.7567		5.0634	5.3309	5.3309
H10	3.3432	2.1257	4.3204	2.7990	4.1352	1.0982	5.3118	2.7979	5.0634		1.7831	1.7831
H11	2.7468	2.1479	3.9747	3.3239	4.2870	1.1023	4.7582	3.7864	5.3309	1.7831		1.7762
H12	2.7468	2.1479	3.9747	3.3239	4.2870	1.1023	4.7582	3.7864	5.3309	1.7831	1.7762

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	109.689	O1	C2	C6	116.813
O1	C3	C5	110.499	O1	C3	H7	115.769
C2	O1	C3	107.397	C2	C4	C5	106.555
C2	C4	H8	126.087	C2	C6	H10	109.930
C2	C6	H11	111.458	C2	C6	H12	111.458
C3	C5	C6	73.649	C3	C5	H9	126.558
C4	C2	C6	133.497	C4	C5	H9	127.583
C5	C3	H7	133.732	C5	C4	H8	127.358
H10	C6	H11	108.255	H10	C6	H12	108.255
H11	C6	H12	107.358

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.192
2	C	0.021
3	C	0.091
4	C	-0.075
5	C	-0.035
6	C	-0.011
7	H	0.018
8	H	-0.006
9	H	0.005
10	H	0.054
11	H	0.066
12	H	0.066

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

	x	y	z	Total
	-0.330	0.398	0.000	0.517
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.809	-0.468	0.000
y	-0.468	-30.003	0.000
z	0.000	0.000	-37.555

Traceless
	x	y	z
x	-0.030	-0.468	0.000
y	-0.468	5.679	0.000
z	0.000	0.000	-5.649

Polar
3z²-r²	-11.298
x²-y²	-3.806
xy	-0.468
xz	0.000
yz	0.000

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

	x	y	z
x	8.431	0.356	0.000
y	0.356	10.361	0.000
z	0.000	0.000	4.359

<r²> (average value of r²) Å²

<r²>	140.852
(<r²>)^1/2	11.868

	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: B3PW91/cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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