CCCBDB calculation results Page

using model chemistry: B3PW91/6-31G

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 B3PW91/6-31G

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3PW91/6-31G

	hartrees
Energy at 0K	-269.165725
Energy at 298.15K	-269.172358
HF Energy	-269.165725
Nuclear repulsion energy	220.744933

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 B3PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3352	3211	0.30
2	A'	3310	3170	1.22
3	A'	3296	3156	6.06
4	A'	3164	3030	11.21
5	A'	3056	2926	27.27
6	A'	1668	1597	17.59
7	A'	1562	1496	10.03
8	A'	1531	1466	15.42
9	A'	1464	1403	3.03
10	A'	1417	1357	1.24
11	A'	1281	1227	4.63
12	A'	1253	1200	14.76
13	A'	1180	1130	13.25
14	A'	1099	1053	7.83
15	A'	1067	1022	18.79
16	A'	1009	966	0.75
17	A'	920	881	17.81
18	A'	911	873	7.06
19	A'	667	638	1.07
20	A'	337	322	3.11
21	A"	3122	2990	15.95
22	A"	1517	1453	10.33
23	A"	1104	1057	6.12
24	A"	911	872	0.00
25	A"	843	807	21.63
26	A"	755	723	65.98
27	A"	638	611	0.63
28	A"	616	590	7.51
29	A"	245	235	7.89
30	A"	107	103	0.19

Unscaled Zero Point Vibrational Energy (zpe) 21700.7 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 20782.7 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 B3PW91/6-31G

A	B	C
0.29039	0.11632	0.08436

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

Geometric Data calculated at B3PW91/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.049	-0.257	0.000
C2	0.000	0.665	0.000
C3	0.482	-1.528	0.000
C4	-1.186	-0.016	0.000
C5	-0.876	-1.422	0.000
C6	0.374	2.099	0.000
H7	1.176	-2.351	0.000
H8	-2.170	0.425	0.000
H9	-1.582	-2.237	0.000
H10	-0.526	2.720	0.000
H11	0.969	2.358	0.884
H12	0.969	2.358	-0.884

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3966	1.3920	2.2477	2.2500	2.4506	2.0975	3.2910	3.2935	3.3674	2.7612	2.7612
C2	1.3966		2.2458	1.3674	2.2634	1.4819	3.2368	2.1837	3.3058	2.1208	2.1415	2.1415
C3	1.3920	2.2458		2.2516	1.3622	3.6289	1.0756	3.2946	2.1832	4.3660	4.0151	4.0151
C4	2.2477	1.3674	2.2516		1.4398	2.6280	3.3206	1.0791	2.2564	2.8143	3.3258	3.3258
C5	2.2500	2.2634	1.3622	1.4398		3.7363	2.2518	2.2559	1.0789	4.1566	4.2981	4.2981
C6	2.4506	1.4819	3.6289	2.6280	3.7363		4.5212	3.0458	4.7573	1.0931	1.0964	1.0964
H7	2.0975	3.2368	1.0756	3.3206	2.2518	4.5212		4.3477	2.7606	5.3481	4.7951	4.7951
H8	3.2910	2.1837	3.2946	1.0791	2.2559	3.0458	4.3477		2.7266	2.8233	3.7914	3.7914
H9	3.2935	3.3058	2.1832	2.2564	1.0789	4.7573	2.7606	2.7266		5.0685	5.3300	5.3300
H10	3.3674	2.1208	4.3660	2.8143	4.1566	1.0931	5.3481	2.8233	5.0685		1.7738	1.7738
H11	2.7612	2.1415	4.0151	3.3258	4.2981	1.0964	4.7951	3.7914	5.3300	1.7738		1.7673
H12	2.7612	2.1415	4.0151	3.3258	4.2981	1.0964	4.7951	3.7914	5.3300	1.7738	1.7673

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	108.813	O1	C2	C6	116.686
O1	C3	C5	109.548	O1	C3	H7	115.838
C2	O1	C3	107.290	C2	C4	C5	107.441
C2	C4	H8	125.987	C2	C6	H10	109.981
C2	C6	H11	111.443	C2	C6	H12	111.443
C3	C5	C6	74.930	C3	C5	H9	126.454
C4	C2	C6	134.500	C4	C5	H9	126.638
C5	C3	H7	134.614	C5	C4	H8	126.572
H10	C6	H11	108.224	H10	C6	H12	108.224
H11	C6	H12	107.397

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)

Number	Element	Mulliken
1	O	-0.512
2	C	0.256
3	C	0.078
4	C	-0.175
5	C	-0.222
6	C	-0.529
7	H	0.193
8	H	0.173
9	H	0.176
10	H	0.179
11	H	0.191
12	H	0.191

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

	x	y	z	Total
	-0.831	0.331	0.000	0.895
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.451	-0.355	0.000
y	-0.355	-28.876	0.000
z	0.000	0.000	-37.616

Traceless
	x	y	z
x	-1.205	-0.355	0.000
y	-0.355	7.157	0.000
z	0.000	0.000	-5.952

Polar
3z²-r²	-11.904
x²-y²	-5.575
xy	-0.355
xz	0.000
yz	0.000

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

	x	y	z
x	8.052	0.348	0.000
y	0.348	9.654	0.000
z	0.000	0.000	3.751

<r²> (average value of r²) Å²

<r²>	142.402
(<r²>)^1/2	11.933

	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: B3PW91/6-31G

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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