CCCBDB calculation results Page

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

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

Geometric Data calculated at HF/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/aug-cc-pVDZ

	hartrees
Energy at 0K	-267.702377
Energy at 298.15K	-267.709400
HF Energy	-267.702377
Nuclear repulsion energy	223.839985

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 HF/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3447	3138	0.90
2	A'	3414	3109	1.04
3	A'	3402	3097	7.11
4	A'	3271	2979	18.89
5	A'	3175	2891	34.01
6	A'	1789	1629	19.81
7	A'	1696	1544	33.46
8	A'	1590	1448	5.41
9	A'	1533	1396	8.18
10	A'	1513	1378	1.70
11	A'	1351	1230	9.23
12	A'	1323	1205	11.51
13	A'	1253	1141	21.94
14	A'	1195	1088	16.42
15	A'	1092	995	12.69
16	A'	1064	969	7.95
17	A'	1011	920	27.70
18	A'	965	879	4.09
19	A'	696	633	1.06
20	A'	359	327	2.59
21	A"	3235	2946	21.12
22	A"	1572	1431	6.40
23	A"	1150	1047	0.56
24	A"	974	887	0.28
25	A"	894	814	16.36
26	A"	835	760	79.71
27	A"	690	628	1.79
28	A"	651	593	10.05
29	A"	268	244	7.29
30	A"	167	152	0.26

Unscaled Zero Point Vibrational Energy (zpe) 22785.9 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 20748.9 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 HF/aug-cc-pVDZ

A	B	C
0.30017	0.11902	0.08660

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.021	-0.245	0.000
C2	0.000	0.638	0.000
C3	0.490	-1.487	0.000
C4	-1.176	-0.017	0.000
C5	-0.850	-1.426	0.000
C6	0.364	2.083	0.000
H7	1.185	-2.305	0.000
H8	-2.153	0.431	0.000
H9	-1.529	-2.261	0.000
H10	-0.539	2.689	0.000
H11	0.953	2.333	0.883
H12	0.953	2.333	-0.883

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3500	1.3503	2.2083	2.2127	2.4194	2.0663	3.2454	3.2501	3.3233	2.7265	2.7265
C2	1.3500		2.1808	1.3462	2.2329	1.4900	3.1729	2.1634	3.2778	2.1206	2.1358	2.1358
C3	1.3503	2.1808		2.2212	1.3416	3.5723	1.0737	3.2659	2.1619	4.3009	3.9483	3.9483
C4	2.2083	1.3462	2.2212		1.4462	2.6043	3.2875	1.0756	2.2715	2.7803	3.2922	3.2922
C5	2.2127	2.2329	1.3416	1.4462		3.7136	2.2170	2.2691	1.0756	4.1272	4.2626	4.2626
C6	2.4194	1.4900	3.5723	2.6043	3.7136		4.4645	3.0108	4.7387	1.0874	1.0905	1.0905
H7	2.0663	3.1729	1.0737	3.2875	2.2170	4.4645		4.3166	2.7140	5.2835	4.7275	4.7275
H8	3.2454	2.1634	3.2659	1.0756	2.2691	3.0108	4.3166		2.7641	2.7755	3.7483	3.7483
H9	3.2501	3.2778	2.1619	2.2715	1.0756	4.7387	2.7140	2.7641		5.0483	5.2964	5.2964
H10	3.3233	2.1206	4.3009	2.7803	4.1272	1.0874	5.2835	2.7755	5.0483		1.7701	1.7701
H11	2.7265	2.1358	3.9483	3.2922	4.2626	1.0905	4.7275	3.7483	5.2964	1.7701		1.7650
H12	2.7265	2.1358	3.9483	3.2922	4.2626	1.0905	4.7275	3.7483	5.2964	1.7701	1.7650

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	109.979	O1	C2	C6	116.753
O1	C3	C5	110.566	O1	C3	H7	116.495
C2	O1	C3	107.730	C2	C4	C5	106.136
C2	C4	H8	126.210	C2	C6	H10	109.735
C2	C6	H11	110.769	C2	C6	H12	110.769
C3	C5	C6	73.502	C3	C5	H9	126.506
C4	C2	C6	133.268	C4	C5	H9	127.905
C5	C3	H7	132.938	C5	C4	H8	127.654
H10	C6	H11	108.729	H10	C6	H12	108.729
H11	C6	H12	108.049

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.897
2	C	-0.182
3	C	0.756
4	C	0.622
5	C	0.291
6	C	0.326
7	H	-0.316
8	H	-0.379
9	H	-0.315
10	H	-0.026
11	H	0.060
12	H	0.060

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

	x	y	z	Total
	-0.549	0.386	0.000	0.671
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.695	-0.403	0.000
y	-0.403	-30.599	0.000
z	0.000	0.000	-38.825

Traceless
	x	y	z
x	0.017	-0.403	0.000
y	-0.403	6.161	0.000
z	0.000	0.000	-6.178

Polar
3z²-r²	-12.357
x²-y²	-4.096
xy	-0.403
xz	0.000
yz	0.000

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

	x	y	z
x	9.154	0.340	0.000
y	0.340	10.571	0.000
z	0.000	0.000	6.412

<r²> (average value of r²) Å²

<r²>	140.096
(<r²>)^1/2	11.836

	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: HF/aug-cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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