CCCBDB calculation results Page

using model chemistry: HF/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 HF/TZVP

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

Geometric Data calculated at HF/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-267.755985
Energy at 298.15K	-267.763014
HF Energy	-267.755985
Nuclear repulsion energy	224.710008

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3441	3126	1.23
2	A'	3410	3098	0.87
3	A'	3398	3087	6.80
4	A'	3262	2964	19.88
5	A'	3176	2886	31.91
6	A'	1786	1623	19.16
7	A'	1692	1538	33.06
8	A'	1611	1464	7.42
9	A'	1550	1408	6.88
10	A'	1528	1388	2.08
11	A'	1369	1244	9.65
12	A'	1323	1202	15.91
13	A'	1264	1149	24.04
14	A'	1204	1094	19.27
15	A'	1097	997	7.82
16	A'	1073	975	9.78
17	A'	1020	927	31.23
18	A'	975	886	3.69
19	A'	697	633	1.11
20	A'	362	329	2.47
21	A"	3228	2933	21.87
22	A"	1594	1449	7.05
23	A"	1164	1058	0.87
24	A"	999	908	0.08
25	A"	915	831	15.34
26	A"	846	768	80.52
27	A"	691	628	3.14
28	A"	655	595	8.65
29	A"	266	242	7.29
30	A"	158	144	0.25

Unscaled Zero Point Vibrational Energy (zpe) 22875.6 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 20784.7 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 HF/TZVP

A	B	C
0.30299	0.11975	0.08721

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

Geometric Data calculated at HF/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.016	-0.247	0.000
C2	0.000	0.636	0.000
C3	0.484	-1.484	0.000
C4	-1.170	-0.015	0.000
C5	-0.848	-1.420	0.000
C6	0.365	2.077	0.000
H7	1.175	-2.298	0.000
H8	-2.143	0.429	0.000
H9	-1.527	-2.246	0.000
H10	-0.530	2.684	0.000
H11	0.953	2.325	0.877
H12	0.953	2.325	-0.877

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3461	1.3465	2.1985	2.2025	2.4137	2.0566	3.2305	3.2347	3.3139	2.7182	2.7182
C2	1.3461		2.1744	1.3386	2.2237	1.4871	3.1598	2.1527	3.2610	2.1157	2.1285	2.1285
C3	1.3465	2.1744		2.2125	1.3338	3.5633	1.0672	3.2497	2.1508	4.2897	3.9367	3.9367
C4	2.1985	1.3386	2.2125		1.4416	2.5949	3.2726	1.0692	2.2592	2.7735	3.2786	3.2786
C5	2.2025	2.2237	1.3338	1.4416		3.7017	2.2053	2.2571	1.0691	4.1162	4.2469	4.2469
C6	2.4137	1.4871	3.5633	2.5949	3.7017		4.4490	3.0013	4.7189	1.0817	1.0844	1.0844
H7	2.0566	3.1598	1.0672	3.2726	2.2053	4.4490		4.2943	2.7029	5.2652	4.7102	4.7102
H8	3.2305	2.1527	3.2497	1.0692	2.2571	3.0013	4.2943		2.7443	2.7723	3.7345	3.7345
H9	3.2347	3.2610	2.1508	2.2592	1.0691	4.7189	2.7029	2.7443		5.0293	5.2733	5.2733
H10	3.3139	2.1157	4.2897	2.7735	4.1162	1.0817	5.2652	2.7723	5.0293		1.7599	1.7599
H11	2.7182	2.1285	3.9367	3.2786	4.2469	1.0844	4.7102	3.7345	5.2733	1.7599		1.7547
H12	2.7182	2.1285	3.9367	3.2786	4.2469	1.0844	4.7102	3.7345	5.2733	1.7599	1.7547

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	109.944	O1	C2	C6	116.759
O1	C3	C5	110.516	O1	C3	H7	116.385
C2	O1	C3	107.711	C2	C4	C5	106.171
C2	C4	H8	126.411	C2	C6	H10	109.896
C2	C6	H11	110.760	C2	C6	H12	110.760
C3	C5	C6	73.620	C3	C5	H9	126.692
C4	C2	C6	133.297	C4	C5	H9	127.649
C5	C3	H7	133.100	C5	C4	H8	127.418
H10	C6	H11	108.677	H10	C6	H12	108.677
H11	C6	H12	108.006

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.194
2	C	0.236
3	C	-0.048
4	C	-0.197
5	C	-0.104
6	C	-0.393
7	H	0.116
8	H	0.131
9	H	0.130
10	H	0.107
11	H	0.108
12	H	0.108

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

	x	y	z	Total
	-0.570	0.336	0.000	0.662
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.765	-0.458	0.000
y	-0.458	-30.256	0.000
z	0.000	0.000	-38.544

Traceless
	x	y	z
x	-0.365	-0.458	0.000
y	-0.458	6.399	0.000
z	0.000	0.000	-6.034

Polar
3z²-r²	-12.067
x²-y²	-4.509
xy	-0.458
xz	0.000
yz	0.000

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

	x	y	z
x	8.657	0.408	0.000
y	0.408	9.437	0.000
z	0.000	0.000	5.560

<r²> (average value of r²) Å²

<r²>	139.133
(<r²>)^1/2	11.795

	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/TZVP

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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