CCCBDB calculation results Page

using model chemistry: B1B95/6-31+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 B1B95/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at B1B95/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B1B95/6-31+G**

	hartrees
Energy at 0K	-269.242794
Energy at 298.15K	-269.249438
HF Energy	-269.242794
Nuclear repulsion energy	223.274159

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 B1B95/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3328	3183	0.41
2	A'	3301	3158	0.62
3	A'	3289	3146	4.82
4	A'	3178	3040	9.62
5	A'	3070	2937	29.15
6	A'	1674	1602	14.63
7	A'	1575	1507	24.57
8	A'	1497	1432	7.08
9	A'	1437	1374	8.75
10	A'	1417	1356	0.61
11	A'	1281	1226	20.07
12	A'	1262	1207	0.91
13	A'	1203	1150	21.60
14	A'	1135	1086	3.67
15	A'	1047	1001	25.12
16	A'	995	952	2.25
17	A'	953	912	16.22
18	A'	896	857	3.34
19	A'	664	635	0.74
20	A'	336	321	2.36
21	A"	3135	2999	11.75
22	A"	1477	1413	8.65
23	A"	1061	1015	1.48
24	A"	879	841	0.11
25	A"	816	780	22.30
26	A"	747	714	69.83
27	A"	642	614	1.89
28	A"	614	587	6.18
29	A"	244	233	6.51
30	A"	125	119	0.15

Unscaled Zero Point Vibrational Energy (zpe) 21638.3 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 20699.2 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 B1B95/6-31+G**

A	B	C
0.29644	0.11905	0.08631

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

Geometric Data calculated at B1B95/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.030	-0.242	0.000
C2	0.000	0.645	0.000
C3	0.497	-1.489	0.000
C4	-1.181	-0.030	0.000
C5	-0.857	-1.422	0.000
C6	0.360	2.081	0.000
H7	1.202	-2.303	0.000
H8	-2.164	0.414	0.000
H9	-1.540	-2.256	0.000
H10	-0.545	2.688	0.000
H11	0.949	2.343	0.883
H12	0.949	2.343	-0.883

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3591	1.3559	2.2209	2.2251	2.4180	2.0676	3.2606	3.2650	3.3263	2.7334	2.7334
C2	1.3591		2.1905	1.3600	2.2370	1.4809	3.1829	2.1764	3.2843	2.1145	2.1367	2.1367
C3	1.3559	2.1905		2.2232	1.3552	3.5726	1.0768	3.2709	2.1764	4.3045	3.9586	3.9586
C4	2.2209	1.3600	2.2232		1.4290	2.6135	3.2927	1.0787	2.2551	2.7909	3.3088	3.3088
C5	2.2251	2.2370	1.3552	1.4290		3.7082	2.2392	2.2533	1.0784	4.1211	4.2681	4.2681
C6	2.4180	1.4809	3.5726	2.6135	3.7082		4.4639	3.0251	4.7352	1.0895	1.0930	1.0930
H7	2.0676	3.1829	1.0768	3.2927	2.2392	4.4639		4.3251	2.7421	5.2872	4.7360	4.7360
H8	3.2606	2.1764	3.2709	1.0787	2.2533	3.0251	4.3251		2.7418	2.7914	3.7675	3.7675
H9	3.2650	3.2843	2.1764	2.2551	1.0784	4.7352	2.7421	2.7418		5.0429	5.3039	5.3039
H10	3.3263	2.1145	4.3045	2.7909	4.1211	1.0895	5.2872	2.7914	5.0429		1.7690	1.7690
H11	2.7334	2.1367	3.9586	3.3088	4.2681	1.0930	4.7360	3.7675	5.3039	1.7690		1.7650
H12	2.7334	2.1367	3.9586	3.3088	4.2681	1.0930	4.7360	3.7675	5.3039	1.7690	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	109.530	O1	C2	C6	116.669
O1	C3	C5	110.317	O1	C3	H7	115.938
C2	O1	C3	107.577	C2	C4	C5	106.634
C2	C4	H8	125.984	C2	C6	H10	109.762
C2	C6	H11	111.337	C2	C6	H12	111.337
C3	C5	C6	73.684	C3	C5	H9	126.463
C4	C2	C6	133.801	C4	C5	H9	127.595
C5	C3	H7	133.745	C5	C4	H8	127.382
H10	C6	H11	108.302	H10	C6	H12	108.302
H11	C6	H12	107.691

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)

Number	Element	Mulliken
1	O	-0.217
2	C	-0.037
3	C	0.017
4	C	0.196
5	C	-0.228
6	C	-0.722
7	H	0.156
8	H	0.151
9	H	0.156
10	H	0.170
11	H	0.179
12	H	0.179

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

	x	y	z	Total
	-0.504	0.417	0.000	0.654
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.429	-0.442	0.000
y	-0.442	-30.182	0.000
z	0.000	0.000	-38.251

Traceless
	x	y	z
x	-0.213	-0.442	0.000
y	-0.442	6.158	0.000
z	0.000	0.000	-5.945

Polar
3z²-r²	-11.890
x²-y²	-4.247
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	9.067	0.353	0.000
y	0.353	10.613	0.000
z	0.000	0.000	5.945

<r²> (average value of r²) Å²

<r²>	140.237
(<r²>)^1/2	11.842

	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: B1B95/6-31+G**

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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