CCCBDB calculation results Page

using model chemistry: PBEPBE/aug-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/aug-cc-pVDZ

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

Geometric Data calculated at PBEPBE/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-269.045404
Energy at 298.15K	-269.051876
HF Energy	-269.045404
Nuclear repulsion energy	220.728311

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	3202	0.28
2	A'	3195	3175	0.82
3	A'	3183	3163	4.42
4	A'	3079	3060	8.41
5	A'	2967	2949	33.53
6	A'	1595	1585	13.55
7	A'	1502	1492	18.58
8	A'	1419	1411	6.71
9	A'	1361	1353	4.19
10	A'	1345	1336	1.26
11	A'	1214	1207	7.25
12	A'	1197	1190	7.20
13	A'	1133	1126	16.01
14	A'	1077	1070	3.09
15	A'	1002	996	25.81
16	A'	950	944	2.45
17	A'	903	898	14.13
18	A'	868	862	2.77
19	A'	645	641	0.56
20	A'	329	327	2.16
21	A"	3027	3009	12.83
22	A"	1398	1389	7.10
23	A"	1009	1003	0.87
24	A"	811	806	0.40
25	A"	757	752	24.74
26	A"	692	687	57.46
27	A"	615	611	0.85
28	A"	595	591	6.91
29	A"	235	233	5.48
30	A"	127	126	0.09

Unscaled Zero Point Vibrational Energy (zpe) 20723.6 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 20597.2 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/aug-cc-pVDZ

A	B	C
0.28883	0.11674	0.08448

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

Geometric Data calculated at PBEPBE/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.048	-0.243	0.000
C2	0.000	0.655	0.000
C3	0.503	-1.506	0.000
C4	-1.193	-0.033	0.000
C5	-0.866	-1.434	0.000
C6	0.357	2.100	0.000
H7	1.219	-2.330	0.000
H8	-2.190	0.415	0.000
H9	-1.559	-2.280	0.000
H10	-0.565	2.705	0.000
H11	0.952	2.373	0.893
H12	0.952	2.373	-0.893

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3802	1.3755	2.2504	2.2547	2.4431	2.0942	3.3040	3.3082	3.3612	2.7662	2.7662
C2	1.3802		2.2190	1.3766	2.2619	1.4886	3.2245	2.2029	3.3231	2.1271	2.1578	2.1578
C3	1.3755	2.2190		2.2467	1.3716	3.6093	1.0912	3.3082	2.2027	4.3453	4.0060	4.0060
C4	2.2504	1.3766	2.2467		1.4393	2.6362	3.3307	1.0931	2.2768	2.8091	3.3442	3.3442
C5	2.2547	2.2619	1.3716	1.4393		3.7403	2.2693	2.2741	1.0929	4.1509	4.3129	4.3129
C6	2.4431	1.4886	3.6093	2.6362	3.7403		4.5135	3.0539	4.7806	1.1033	1.1075	1.1075
H7	2.0942	3.2245	1.0912	3.3307	2.2693	4.5135		4.3765	2.7781	5.3426	4.7949	4.7949
H8	3.3040	2.2029	3.3082	1.0931	2.2741	3.0539	4.3765		2.7674	2.8082	3.8083	3.8083
H9	3.3082	3.3231	2.2027	2.2768	1.0929	4.7806	2.7781	2.7674		5.0833	5.3620	5.3620
H10	3.3612	2.1271	4.3453	2.8091	4.1509	1.1033	5.3426	2.8082	5.0833		1.7919	1.7919
H11	2.7662	2.1578	4.0060	3.3442	4.3129	1.1075	4.7949	3.8083	5.3620	1.7919		1.7868
H12	2.7662	2.1578	4.0060	3.3442	4.3129	1.1075	4.7949	3.8083	5.3620	1.7919	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	109.439	O1	C2	C6	116.722
O1	C3	C5	110.324	O1	C3	H7	115.724
C2	O1	C3	107.272	C2	C4	C5	106.864
C2	C4	H8	125.867	C2	C6	H10	109.406
C2	C6	H11	111.593	C2	C6	H12	111.593
C3	C5	C6	73.911	C3	C5	H9	126.337
C4	C2	C6	133.839	C4	C5	H9	127.561
C5	C3	H7	133.952	C5	C4	H8	127.269
H10	C6	H11	108.294	H10	C6	H12	108.294
H11	C6	H12	107.545

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.521
2	C	-0.140
3	C	0.311
4	C	1.335
5	C	0.724
6	C	0.315
7	H	-0.548
8	H	-0.622
9	H	-0.522
10	H	-0.160
11	H	-0.086
12	H	-0.086

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

	x	y	z	Total
	-0.449	0.467	0.000	0.647
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.872	-0.442	0.000
y	-0.442	-30.958	0.000
z	0.000	0.000	-38.489

Traceless
	x	y	z
x	-0.149	-0.442	0.000
y	-0.442	5.722	0.000
z	0.000	0.000	-5.574

Polar
3z²-r²	-11.147
x²-y²	-3.914
xy	-0.442
xz	0.000
yz	0.000

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

	x	y	z
x	9.952	0.361	0.000
y	0.361	12.366	0.000
z	0.000	0.000	6.818

<r²> (average value of r²) Å²

<r²>	143.122
(<r²>)^1/2	11.963

	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/aug-cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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