CCCBDB calculation results Page

using model chemistry: mPW1PW91/TZVP

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 mPW1PW91/TZVP

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/TZVP
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at mPW1PW91/TZVP

	hartrees
Energy at 0K	-269.368430
Energy at 298.15K	-269.375104
HF Energy	-269.368430
Nuclear repulsion energy	223.482645

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 mPW1PW91/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3309	3157	0.13
2	A'	3285	3134	0.22
3	A'	3273	3123	3.67
4	A'	3160	3014	9.02
5	A'	3057	2916	26.01
6	A'	1663	1586	15.83
7	A'	1567	1495	21.41
8	A'	1496	1427	8.79
9	A'	1432	1366	6.70
10	A'	1418	1353	0.08
11	A'	1268	1210	15.81
12	A'	1260	1202	4.68
13	A'	1192	1137	21.50
14	A'	1131	1079	5.55
15	A'	1045	997	24.13
16	A'	999	953	2.18
17	A'	952	908	18.03
18	A'	911	869	2.87
19	A'	669	638	0.56
20	A'	342	326	2.30
21	A"	3115	2972	11.91
22	A"	1477	1409	8.75
23	A"	1066	1017	1.66
24	A"	873	833	0.02
25	A"	815	778	21.08
26	A"	747	713	63.91
27	A"	640	610	3.34
28	A"	614	585	4.43
29	A"	243	232	6.13
30	A"	126	120	0.16

Unscaled Zero Point Vibrational Energy (zpe) 21570.9 cm^-1
Scaled (by 0.954) Zero Point Vibrational Energy (zpe) 20578.7 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 mPW1PW91/TZVP

A	B	C
0.29717	0.11926	0.08647

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

Geometric Data calculated at mPW1PW91/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.032	-0.242	0.000
C2	0.000	0.644	0.000
C3	0.497	-1.489	0.000
C4	-1.177	-0.030	0.000
C5	-0.853	-1.421	0.000
C6	0.353	2.080	0.000
H7	1.200	-2.303	0.000
H8	-2.160	0.411	0.000
H9	-1.536	-2.254	0.000
H10	-0.555	2.682	0.000
H11	0.940	2.345	0.882
H12	0.940	2.345	-0.882

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3597	1.3567	2.2190	2.2229	2.4190	2.0678	3.2581	3.2621	3.3261	2.7345	2.7345
C2	1.3597		2.1897	1.3562	2.2341	1.4787	3.1817	2.1730	3.2797	2.1118	2.1343	2.1343
C3	1.3567	2.1897		2.2205	1.3510	3.5715	1.0758	3.2662	2.1721	4.3008	3.9587	3.9587
C4	2.2190	1.3562	2.2205		1.4288	2.6060	3.2890	1.0774	2.2529	2.7818	3.3015	3.3015
C5	2.2229	2.2341	1.3510	1.4288		3.7028	2.2339	2.2508	1.0773	4.1135	4.2632	4.2632
C6	2.4190	1.4787	3.5715	2.6060	3.7028		4.4639	3.0170	4.7275	1.0887	1.0923	1.0923
H7	2.0678	3.1817	1.0758	3.2890	2.2339	4.4639		4.3192	2.7364	5.2842	4.7378	4.7378
H8	3.2581	2.1730	3.2662	1.0774	2.2508	3.0170	4.3192		2.7367	2.7812	3.7593	3.7593
H9	3.2621	3.2797	2.1721	2.2529	1.0773	4.7275	2.7364	2.7367		5.0320	5.2970	5.2970
H10	3.3261	2.1118	4.3008	2.7818	4.1135	1.0887	5.2842	2.7812	5.0320		1.7680	1.7680
H11	2.7345	2.1343	3.9587	3.3015	4.2632	1.0923	4.7378	3.7593	5.2970	1.7680		1.7639
H12	2.7345	2.1343	3.9587	3.3015	4.2632	1.0923	4.7378	3.7593	5.2970	1.7680	1.7639

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	109.572	O1	C2	C6	116.850
O1	C3	C5	110.355	O1	C3	H7	115.964
C2	O1	C3	107.428	C2	C4	C5	106.651
C2	C4	H8	126.092	C2	C6	H10	109.747
C2	C6	H11	111.337	C2	C6	H12	111.337
C3	C5	C6	73.868	C3	C5	H9	126.515
C4	C2	C6	133.578	C4	C5	H9	127.491
C5	C3	H7	133.681	C5	C4	H8	127.256
H10	C6	H11	108.313	H10	C6	H12	108.313
H11	C6	H12	107.685

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/TZVP Charges (e)

Number	Element	Mulliken
1	O	-0.115
2	C	0.110
3	C	-0.072
4	C	-0.143
5	C	-0.125
6	C	-0.441
7	H	0.118
8	H	0.124
9	H	0.127
10	H	0.137
11	H	0.140
12	H	0.140

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

	x	y	z	Total
	-0.484	0.398	0.000	0.627
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.275	-0.478	0.000
y	-0.478	-30.068	0.000
z	0.000	0.000	-38.027

Traceless
	x	y	z
x	-0.228	-0.478	0.000
y	-0.478	6.083	0.000
z	0.000	0.000	-5.856

Polar
3z²-r²	-11.711
x²-y²	-4.207
xy	-0.478
xz	0.000
yz	0.000

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

	x	y	z
x	8.881	0.378	0.000
y	0.378	10.453	0.000
z	0.000	0.000	5.673

<r²> (average value of r²) Å²

<r²>	139.901
(<r²>)^1/2	11.828

	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: mPW1PW91/TZVP

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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