CCCBDB calculation results Page

using model chemistry: PBEPBE/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 PBEPBE/cc-pVDZ

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-269.028033
Energy at 298.15K	-269.034492
HF Energy	-269.028033
Nuclear repulsion energy	220.833178

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3220	3201	0.56
2	A'	3196	3177	0.99
3	A'	3184	3165	4.40
4	A'	3084	3066	7.07
5	A'	2968	2951	33.57
6	A'	1605	1596	14.34
7	A'	1510	1501	15.79
8	A'	1417	1409	4.82
9	A'	1368	1360	4.80
10	A'	1347	1339	1.44
11	A'	1225	1218	10.33
12	A'	1197	1190	5.66
13	A'	1140	1134	14.43
14	A'	1082	1076	3.21
15	A'	998	992	26.83
16	A'	948	943	2.48
17	A'	909	903	11.63
18	A'	869	863	2.43
19	A'	648	644	0.63
20	A'	328	326	1.86
21	A"	3028	3011	12.31
22	A"	1392	1384	7.39
23	A"	1010	1004	2.57
24	A"	832	827	0.11
25	A"	771	766	18.31
26	A"	699	695	40.10
27	A"	620	616	0.71
28	A"	598	594	4.37
29	A"	234	232	4.67
30	A"	113	112	0.13

Unscaled Zero Point Vibrational Energy (zpe) 20767.6 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 20647.2 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 PBEPBE/cc-pVDZ

A	B	C
0.28871	0.11698	0.08459

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.048	-0.242	0.000
C2	0.000	0.652	0.000
C3	0.505	-1.502	0.000
C4	-1.193	-0.034	0.000
C5	-0.865	-1.435	0.000
C6	0.354	2.098	0.000
H7	1.225	-2.324	0.000
H8	-2.192	0.413	0.000
H9	-1.558	-2.282	0.000
H10	-0.567	2.710	0.000
H11	0.953	2.373	0.893
H12	0.953	2.373	-0.893

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3774	1.3728	2.2508	2.2549	2.4399	2.0904	3.3057	3.3101	3.3644	2.7650	2.7650
C2	1.3774		2.2128	1.3767	2.2594	1.4882	3.2189	2.2052	3.3223	2.1345	2.1607	2.1607
C3	1.3728	2.2128		2.2444	1.3716	3.6031	1.0931	3.3079	2.2055	4.3465	4.0025	4.0025
C4	2.2508	1.3767	2.2444		1.4384	2.6344	3.3305	1.0947	2.2769	2.8152	3.3469	3.3469
C5	2.2549	2.2594	1.3716	1.4384		3.7371	2.2716	2.2752	1.0944	4.1558	4.3137	4.3137
C6	2.4399	1.4882	3.6031	2.6344	3.7371		4.5071	3.0530	4.7789	1.1058	1.1103	1.1103
H7	2.0904	3.2189	1.0931	3.3305	2.2716	4.5071		4.3786	2.7838	5.3439	4.7898	4.7898
H8	3.3057	2.2052	3.3079	1.0947	2.2752	3.0530	4.3786		2.7685	2.8140	3.8122	3.8122
H9	3.3101	3.3223	2.2055	2.2769	1.0944	4.7789	2.7838	2.7685		5.0895	5.3644	5.3644
H10	3.3644	2.1345	4.3465	2.8152	4.1558	1.1058	5.3439	2.8140	5.0895		1.7946	1.7946
H11	2.7650	2.1607	4.0025	3.3469	4.3137	1.1103	4.7898	3.8122	5.3644	1.7946		1.7868
H12	2.7650	2.1607	4.0025	3.3469	4.3137	1.1103	4.7898	3.8122	5.3644	1.7946	1.7868

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	109.623	O1	C2	C6	116.693
O1	C3	C5	110.501	O1	C3	H7	115.463
C2	O1	C3	107.144	C2	C4	C5	106.737
C2	C4	H8	125.946	C2	C6	H10	109.867
C2	C6	H11	111.690	C2	C6	H12	111.690
C3	C5	C6	73.770	C3	C5	H9	126.492
C4	C2	C6	133.684	C4	C5	H9	127.514
C5	C3	H7	134.036	C5	C4	H8	127.317
H10	C6	H11	108.147	H10	C6	H12	108.147
H11	C6	H12	107.151

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.154
2	C	0.014
3	C	0.088
4	C	-0.047
5	C	-0.006
6	C	0.003
7	H	-0.004
8	H	-0.031
9	H	-0.018
10	H	0.044
11	H	0.055
12	H	0.055

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

	x	y	z	Total
	-0.269	0.425	0.000	0.503
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.051	-0.454	0.000
y	-0.454	-30.398	0.000
z	0.000	0.000	-37.683

Traceless
	x	y	z
x	-0.011	-0.454	0.000
y	-0.454	5.469	0.000
z	0.000	0.000	-5.459

Polar
3z²-r²	-10.917
x²-y²	-3.653
xy	-0.454
xz	0.000
yz	0.000

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

	x	y	z
x	8.663	0.377	0.000
y	0.377	10.898	0.000
z	0.000	0.000	4.440

<r²> (average value of r²) Å²

<r²>	142.548
(<r²>)^1/2	11.939

	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: PBEPBE/cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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