CCCBDB calculation results Page

using model chemistry: B1B95/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 B1B95/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B1B95/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-269.246060
Energy at 298.15K	-269.252717
HF Energy	-269.246060
Nuclear repulsion energy	223.185826

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 B1B95/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3319	3190	0.58
2	A'	3294	3166	0.65
3	A'	3282	3154	4.34
4	A'	3184	3060	7.53
5	A'	3068	2949	28.72
6	A'	1682	1616	16.21
7	A'	1581	1520	20.27
8	A'	1472	1415	2.80
9	A'	1427	1372	8.83
10	A'	1397	1342	1.61
11	A'	1285	1235	16.89
12	A'	1249	1200	2.91
13	A'	1198	1152	17.09
14	A'	1129	1085	4.05
15	A'	1031	991	28.32
16	A'	985	947	2.03
17	A'	951	914	12.70
18	A'	895	861	2.79
19	A'	667	641	0.78
20	A'	335	322	2.00
21	A"	3137	3015	11.49
22	A"	1444	1388	7.61
23	A"	1049	1009	2.73
24	A"	881	847	0.19
25	A"	817	785	13.92
26	A"	749	720	47.24
27	A"	647	622	1.05
28	A"	619	595	5.66
29	A"	245	236	5.24
30	A"	123	118	0.15

Unscaled Zero Point Vibrational Energy (zpe) 21570.3 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 20733.4 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 B1B95/cc-pVDZ

A	B	C
0.29565	0.11921	0.08633

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.032	-0.239	0.000
C2	0.000	0.643	0.000
C3	0.502	-1.484	0.000
C4	-1.181	-0.033	0.000
C5	-0.853	-1.425	0.000
C6	0.350	2.080	0.000
H7	1.214	-2.300	0.000
H8	-2.170	0.411	0.000
H9	-1.536	-2.267	0.000
H10	-0.562	2.686	0.000
H11	0.943	2.348	0.886
H12	0.943	2.348	-0.886

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3573	1.3541	2.2233	2.2275	2.4169	2.0698	3.2682	3.2727	3.3310	2.7356	2.7356
C2	1.3573		2.1852	1.3610	2.2363	1.4797	3.1834	2.1828	3.2900	2.1196	2.1408	2.1408
C3	1.3541	2.1852		2.2222	1.3561	3.5676	1.0830	3.2763	2.1828	4.3041	3.9582	3.9582
C4	2.2233	1.3610	2.2222		1.4296	2.6102	3.2979	1.0844	2.2616	2.7895	3.3120	3.3120
C5	2.2275	2.2363	1.3561	1.4296		3.7057	2.2446	2.2597	1.0843	4.1214	4.2714	4.2714
C6	2.4169	1.4797	3.5676	2.6102	3.7057		4.4648	3.0232	4.7387	1.0950	1.0990	1.0990
H7	2.0698	3.1834	1.0830	3.2979	2.2446	4.4648		4.3366	2.7498	5.2933	4.7399	4.7399
H8	3.2682	2.1828	3.2763	1.0844	2.2597	3.0232	4.3366		2.7523	2.7866	3.7723	3.7723
H9	3.2727	3.2900	2.1828	2.2616	1.0843	4.7387	2.7498	2.7523		5.0483	5.3131	5.3131
H10	3.3310	2.1196	4.3041	2.7895	4.1214	1.0950	5.2933	2.7866	5.0483		1.7784	1.7784
H11	2.7356	2.1408	3.9582	3.3120	4.2714	1.0990	4.7399	3.7723	5.3131	1.7784		1.7716
H12	2.7356	2.1408	3.9582	3.3120	4.2714	1.0990	4.7399	3.7723	5.3131	1.7784	1.7716

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	109.749	O1	C2	C6	116.779
O1	C3	C5	110.555	O1	C3	H7	115.822
C2	O1	C3	107.403	C2	C4	C5	106.496
C2	C4	H8	126.025	C2	C6	H10	109.920
C2	C6	H11	111.387	C2	C6	H12	111.387
C3	C5	C6	73.569	C3	C5	H9	126.514
C4	C2	C6	133.472	C4	C5	H9	127.689
C5	C3	H7	133.623	C5	C4	H8	127.479
H10	C6	H11	108.305	H10	C6	H12	108.305
H11	C6	H12	107.418

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.193
2	C	0.002
3	C	0.104
4	C	-0.058
5	C	-0.021
6	C	0.033
7	H	0.005
8	H	-0.019
9	H	-0.007
10	H	0.043
11	H	0.056
12	H	0.056

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

	x	y	z	Total
	-0.324	0.391	0.000	0.508
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.831	-0.468	0.000
y	-0.468	-30.051	0.000
z	0.000	0.000	-37.489

Traceless
	x	y	z
x	-0.061	-0.468	0.000
y	-0.468	5.609	0.000
z	0.000	0.000	-5.548

Polar
3z²-r²	-11.096
x²-y²	-3.780
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	8.370	0.348	0.000
y	0.348	10.245	0.000
z	0.000	0.000	4.342

<r²> (average value of r²) Å²

<r²>	139.967
(<r²>)^1/2	11.831

	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: B1B95/cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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