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

Vibrational Frequencies calculated at CCD/cc-pVDZ

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

Geometric Data calculated at CCD/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/cc-pVDZ

	hartrees
Energy at 0K	-268.573652
Energy at 298.15K	-268.580318
HF Energy	-267.687344
Nuclear repulsion energy	221.363087

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 CCD/cc-pVDZ

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A'	3319	3176	1.42
2	A'	3295	3153	0.95
3	A'	3283	3141	3.69
4	A'	3178	3041	11.15
5	A'	3072	2939	26.24
6	A'	1690	1617	9.47
7	A'	1592	1523	22.29
8	A'	1500	1435	3.24
9	A'	1446	1384	7.95
10	A'	1423	1361	1.50
11	A'	1304	1248	29.12
12	A'	1261	1206	1.34
13	A'	1202	1150	23.56
14	A'	1132	1083	5.70
15	A'	1037	992	20.37
16	A'	999	955	1.69
17	A'	954	912	18.31
18	A'	903	864	2.58
19	A'	666	637	1.05
20	A'	333	319	1.62
21	A"	3147	3011	14.50
22	A"	1476	1412	6.04
23	A"	1069	1023	1.03
24	A"	859	822	0.03
25	A"	815	780	14.08
26	A"	758	725	48.42
27	A"	636	609	3.69
28	A"	605	579	4.78
29	A"	245	234	5.30
30	A"	131	125	0.17

Unscaled Zero Point Vibrational Energy (zpe) 21664.9 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 20726.8 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 CCD/cc-pVDZ

A	B	C
0.29053	0.11730	0.08492

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

Geometric Data calculated at CCD/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.042	-0.240	0.000
C2	0.000	0.644	0.000
C3	0.504	-1.494	0.000
C4	-1.193	-0.029	0.000
C5	-0.862	-1.439	0.000
C6	0.356	2.098	0.000
H7	1.216	-2.318	0.000
H8	-2.185	0.422	0.000
H9	-1.546	-2.288	0.000
H10	-0.563	2.706	0.000
H11	0.951	2.361	0.893
H12	0.951	2.361	-0.893

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3672	1.3647	2.2454	2.2501	2.4367	2.0851	3.2951	3.3002	3.3551	2.7512	2.7512
C2	1.3672		2.1975	1.3700	2.2547	1.4964	3.2024	2.1967	3.3147	2.1370	2.1557	2.1557
C3	1.3647	2.1975		2.2425	1.3672	3.5953	1.0886	3.3029	2.1984	4.3338	3.9821	3.9821
C4	2.2454	1.3700	2.2425		1.4486	2.6312	3.3233	1.0902	2.2861	2.8067	3.3323	3.3323
C5	2.2501	2.2547	1.3672	1.4486		3.7408	2.2561	2.2842	1.0900	4.1559	4.3037	4.3037
C6	2.4367	1.4964	3.5953	2.6312	3.7408		4.4989	3.0441	4.7802	1.1019	1.1045	1.1045
H7	2.0851	3.2024	1.0886	3.3233	2.2561	4.4989		4.3681	2.7621	5.3297	4.7704	4.7704
H8	3.2951	2.1967	3.3029	1.0902	2.2842	3.0441	4.3681		2.7845	2.8015	3.7937	3.7937
H9	3.3002	3.3147	2.1984	2.2861	1.0900	4.7802	2.7621	2.7845		5.0896	5.3515	5.3515
H10	3.3551	2.1370	4.3338	2.8067	4.1559	1.1019	5.3297	2.8015	5.0896		1.7911	1.7911
H11	2.7512	2.1557	3.9821	3.3323	4.3037	1.1045	4.7704	3.7937	5.3515	1.7911		1.7854
H12	2.7512	2.1557	3.9821	3.3323	4.3037	1.1045	4.7704	3.7937	5.3515	1.7911	1.7854

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	110.239		O1	C2	C6	116.551
O1	C3	C5	110.903		O1	C3	H7	115.951
C2	O1	C3	107.101		C2	C4	C5	106.220
C2	C4	H8	126.103		C2	C6	H10	109.731
C2	C6	H11	111.054		C2	C6	H12	111.054
C3	C5	C6	73.316		C3	C5	H9	126.562
C4	C2	C6	133.211		C4	C5	H9	127.900
C5	C3	H7	133.146		C5	C4	H8	127.678
H10	C6	H11	108.539		H10	C6	H12	108.539
H11	C6	H12	107.842

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability