CCCBDB calculation results Page

using model chemistry: PBE1PBE/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 PBE1PBE/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBE1PBE/cc-pVDZ

	hartrees
Energy at 0K	-269.051352
Energy at 298.15K	-269.058013
HF Energy	-269.051352
Nuclear repulsion energy	222.757983

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 PBE1PBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3313	3185	0.25
2	A'	3288	3162	0.29
3	A'	3276	3150	3.83
4	A'	3176	3054	6.56
5	A'	3058	2940	28.05
6	A'	1675	1611	16.97
7	A'	1578	1517	19.48
8	A'	1470	1413	3.22
9	A'	1425	1370	8.72
10	A'	1395	1341	1.57
11	A'	1283	1234	15.91
12	A'	1247	1199	3.17
13	A'	1195	1149	16.92
14	A'	1127	1084	4.28
15	A'	1031	991	29.00
16	A'	985	947	2.14
17	A'	951	915	12.61
18	A'	901	866	2.62
19	A'	670	644	0.67
20	A'	338	325	2.04
21	A"	3128	3008	10.32
22	A"	1441	1386	8.26
23	A"	1049	1009	2.94
24	A"	878	844	0.13
25	A"	813	781	15.54
26	A"	746	717	48.93
27	A"	648	623	1.16
28	A"	620	597	6.08
29	A"	245	236	5.40
30	A"	124	119	0.15

Unscaled Zero Point Vibrational Energy (zpe) 21536.5 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 20707.3 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 PBE1PBE/cc-pVDZ

A	B	C
0.29437	0.11881	0.08602

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

Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.035	-0.238	0.000
C2	0.000	0.644	0.000
C3	0.505	-1.486	0.000
C4	-1.184	-0.034	0.000
C5	-0.853	-1.428	0.000
C6	0.349	2.084	0.000
H7	1.219	-2.303	0.000
H8	-2.176	0.410	0.000
H9	-1.537	-2.273	0.000
H10	-0.567	2.690	0.000
H11	0.942	2.354	0.888
H12	0.942	2.354	-0.888

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3593	1.3566	2.2278	2.2321	2.4205	2.0739	3.2750	3.2797	3.3367	2.7406	2.7406
C2	1.3593		2.1893	1.3643	2.2409	1.4813	3.1895	2.1881	3.2969	2.1228	2.1446	2.1446
C3	1.3566	2.1893		2.2270	1.3594	3.5734	1.0854	3.2835	2.1881	4.3113	3.9655	3.9655
C4	2.2278	1.3643	2.2270		1.4324	2.6142	3.3051	1.0869	2.2662	2.7931	3.3183	3.3183
C5	2.2321	2.2409	1.3594	1.4324		3.7118	2.2501	2.2645	1.0867	4.1278	4.2795	4.2795
C6	2.4205	1.4813	3.5734	2.6142	3.7118		4.4725	3.0285	4.7470	1.0977	1.1017	1.1017
H7	2.0739	3.1895	1.0854	3.3051	2.2501	4.4725		4.3463	2.7568	5.3028	4.7488	4.7488
H8	3.2750	2.1881	3.2835	1.0869	2.2645	3.0285	4.3463		2.7580	2.7900	3.7797	3.7797
H9	3.2797	3.2969	2.1881	2.2662	1.0867	4.7470	2.7568	2.7580		5.0565	5.3235	5.3235
H10	3.3367	2.1228	4.3113	2.7931	4.1278	1.0977	5.3028	2.7900	5.0565		1.7828	1.7828
H11	2.7406	2.1446	3.9655	3.3183	4.2795	1.1017	4.7488	3.7797	5.3235	1.7828		1.7758
H12	2.7406	2.1446	3.9655	3.3183	4.2795	1.1017	4.7488	3.7797	5.3235	1.7828	1.7758

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	109.762	O1	C2	C6	116.815
O1	C3	C5	110.539	O1	C3	H7	115.820
C2	O1	C3	107.432	C2	C4	C5	106.475
C2	C4	H8	126.042	C2	C6	H10	109.899
C2	C6	H11	111.407	C2	C6	H12	111.407
C3	C5	C6	73.561	C3	C5	H9	126.531
C4	C2	C6	133.423	C4	C5	H9	127.677
C5	C3	H7	133.641	C5	C4	H8	127.484
H10	C6	H11	108.303	H10	C6	H12	108.303
H11	C6	H12	107.401

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.195
2	C	0.020
3	C	0.094
4	C	-0.078
5	C	-0.039
6	C	-0.011
7	H	0.019
8	H	-0.005
9	H	0.007
10	H	0.055
11	H	0.067
12	H	0.067

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

	x	y	z	Total
	-0.318	0.397	0.000	0.509
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.847	-0.479	0.000
y	-0.479	-30.060	0.000
z	0.000	0.000	-37.675

Traceless
	x	y	z
x	0.020	-0.479	0.000
y	-0.479	5.701	0.000
z	0.000	0.000	-5.722

Polar
3z²-r²	-11.443
x²-y²	-3.787
xy	-0.479
xz	0.000
yz	0.000

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

	x	y	z
x	8.401	0.353	0.000
y	0.353	10.283	0.000
z	0.000	0.000	4.360

<r²> (average value of r²) Å²

<r²>	140.447
(<r²>)^1/2	11.851

	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: PBE1PBE/cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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