CCCBDB calculation results Page

using model chemistry: HF/6-31+G**

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/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at HF/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/6-31+G**

	hartrees
Energy at 0K	-267.686839
Energy at 298.15K	-267.693859
HF Energy	-267.686839
Nuclear repulsion energy	224.273137

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3464	3132	1.15
2	A'	3428	3100	1.06
3	A'	3416	3088	7.49
4	A'	3279	2965	20.11
5	A'	3189	2883	34.04
6	A'	1795	1623	18.07
7	A'	1699	1536	35.48
8	A'	1614	1459	6.18
9	A'	1555	1406	8.66
10	A'	1533	1386	1.90
11	A'	1371	1240	11.05
12	A'	1335	1207	13.08
13	A'	1269	1147	26.14
14	A'	1209	1093	15.73
15	A'	1104	998	11.36
16	A'	1077	973	7.00
17	A'	1021	924	30.63
18	A'	970	877	4.10
19	A'	698	631	1.19
20	A'	360	326	2.66
21	A"	3246	2935	20.35
22	A"	1596	1443	6.46
23	A"	1163	1052	0.77
24	A"	1003	907	0.18
25	A"	917	829	18.55
26	A"	846	765	90.54
27	A"	696	629	2.16
28	A"	656	593	10.78
29	A"	267	242	8.22
30	A"	160	145	0.25

Unscaled Zero Point Vibrational Energy (zpe) 22968.2 cm^-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 20767.8 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/6-31+G**

A	B	C
0.30150	0.11934	0.08687

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

Geometric Data calculated at HF/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.017	-0.247	0.000
C2	0.000	0.637	0.000
C3	0.486	-1.486	0.000
C4	-1.175	-0.016	0.000
C5	-0.852	-1.422	0.000
C6	0.370	2.080	0.000
H7	1.179	-2.299	0.000
H8	-2.148	0.429	0.000
H9	-1.531	-2.250	0.000
H10	-0.524	2.691	0.000
H11	0.959	2.327	0.878
H12	0.959	2.327	-0.878

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3474	1.3481	2.2034	2.2077	2.4151	2.0585	3.2364	3.2409	3.3172	2.7199	2.7199
C2	1.3474		2.1784	1.3442	2.2289	1.4893	3.1643	2.1585	3.2681	2.1193	2.1317	2.1317
C3	1.3481	2.1784		2.2178	1.3396	3.5680	1.0683	3.2570	2.1569	4.2974	3.9412	3.9412
C4	2.2034	1.3442	2.2178		1.4426	2.6038	3.2790	1.0707	2.2619	2.7840	3.2880	3.2880
C5	2.2077	2.2289	1.3396	1.4426		3.7094	2.2124	2.2600	1.0705	4.1261	4.2550	4.2550
C6	2.4151	1.4893	3.5680	2.6038	3.7094		4.4531	3.0113	4.7288	1.0828	1.0854	1.0854
H7	2.0585	3.1643	1.0683	3.2790	2.2124	4.4531		4.3029	2.7109	5.2725	4.7135	4.7135
H8	3.2364	2.1585	3.2570	1.0707	2.2600	3.0113	4.3029		2.7489	2.7846	3.7452	3.7452
H9	3.2409	3.2681	2.1569	2.2619	1.0705	4.7288	2.7109	2.7489		5.0422	5.2835	5.2835
H10	3.3172	2.1193	4.2974	2.7840	4.1261	1.0828	5.2725	2.7846	5.0422		1.7612	1.7612
H11	2.7199	2.1317	3.9412	3.2880	4.2550	1.0854	4.7135	3.7452	5.2835	1.7612		1.7556
H12	2.7199	2.1317	3.9412	3.2880	4.2550	1.0854	4.7135	3.7452	5.2835	1.7612	1.7556

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	109.895	O1	C2	C6	116.631
O1	C3	C5	110.449	O1	C3	H7	116.360
C2	O1	C3	107.834	C2	C4	C5	106.171
C2	C4	H8	126.345	C2	C6	H10	109.953
C2	C6	H11	110.796	C2	C6	H12	110.796
C3	C5	C6	73.497	C3	C5	H9	126.645
C4	C2	C6	133.474	C4	C5	H9	127.704
C5	C3	H7	133.191	C5	C4	H8	127.484
H10	C6	H11	108.637	H10	C6	H12	108.637
H11	C6	H12	107.953

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31+G** Charges (e)

Number	Element	Mulliken
1	O	-0.358
2	C	-0.060
3	C	0.120
4	C	0.101
5	C	-0.278
6	C	-0.505
7	H	0.175
8	H	0.177
9	H	0.179
10	H	0.146
11	H	0.153
12	H	0.153

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

	x	y	z	Total
	-0.592	0.358	0.000	0.691
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.915	-0.430	0.000
y	-0.430	-30.319	0.000
z	0.000	0.000	-38.915

Traceless
	x	y	z
x	-0.298	-0.430	0.000
y	-0.430	6.596	0.000
z	0.000	0.000	-6.298

Polar
3z²-r²	-12.596
x²-y²	-4.596
xy	-0.430
xz	0.000
yz	0.000

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

	x	y	z
x	8.798	0.379	0.000
y	0.379	9.544	0.000
z	0.000	0.000	5.859

<r²> (average value of r²) Å²

<r²>	139.704
(<r²>)^1/2	11.820

	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/6-31+G**

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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