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

Vibrational Frequencies calculated at CCSD/cc-pVDZ

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

Geometric Data calculated at CCSD/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCSD/cc-pVDZ

	hartrees
Energy at 0K	-268.580351
Energy at 298.15K	-268.586998
HF Energy	-267.687002
Nuclear repulsion energy	221.139454

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 CCSD/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'	3314	3140	1.27
2	A'	3290	3116	0.91
3	A'	3277	3104	4.10
4	A'	3170	3003	11.55
5	A'	3067	2905	27.45
6	A'	1683	1595	12.45
7	A'	1590	1506	20.06
8	A'	1497	1418	3.78
9	A'	1438	1363	6.62
10	A'	1419	1344	1.57
11	A'	1286	1218	22.69
12	A'	1256	1190	0.93
13	A'	1191	1128	20.95
14	A'	1124	1065	6.52
15	A'	1034	979	19.76
16	A'	996	943	2.22
17	A'	948	898	18.40
18	A'	898	851	2.54
19	A'	663	628	1.06
20	A'	332	315	1.62
21	A"	3139	2974	14.99
22	A"	1474	1396	5.99
23	A"	1068	1011	0.98
24	A"	855	810	0.01
25	A"	809	767	14.96
26	A"	755	715	47.94
27	A"	633	599	3.81
28	A"	603	571	4.58
29	A"	244	231	5.28
30	A"	131	124	0.17

Unscaled Zero Point Vibrational Energy (zpe) 21590.2 cm^-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 20452.4 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 CCSD/cc-pVDZ

A	B	C
0.28988	0.11711	0.08476

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

Geometric Data calculated at CCSD/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.044	-0.241	0.000
C2	0.000	0.646	0.000
C3	0.502	-1.498	0.000
C4	-1.194	-0.027	0.000
C5	-0.864	-1.439	0.000
C6	0.359	2.099	0.000
H7	1.213	-2.322	0.000
H8	-2.186	0.425	0.000
H9	-1.550	-2.286	0.000
H10	-0.559	2.709	0.000
H11	0.955	2.360	0.893
H12	0.955	2.360	-0.893

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3701	1.3684	2.2487	2.2534	2.4381	2.0876	3.2989	3.3040	3.3574	2.7512	2.7512
C2	1.3701		2.2012	1.3704	2.2569	1.4967	3.2059	2.1975	3.3167	2.1373	2.1556	2.1556
C3	1.3684	2.2012		2.2450	1.3674	3.5990	1.0887	3.3053	2.1989	4.3379	3.9849	3.9849
C4	2.2487	1.3704	2.2450		1.4506	2.6323	3.3260	1.0904	2.2876	2.8080	3.3331	3.3331
C5	2.2534	2.2569	1.3674	1.4506		3.7433	2.2570	2.2858	1.0903	4.1590	4.3054	4.3054
C6	2.4381	1.4967	3.5990	2.6323	3.7433		4.5023	3.0462	4.7827	1.1022	1.1048	1.1048
H7	2.0876	3.2059	1.0887	3.3260	2.2570	4.5023		4.3708	2.7638	5.3335	4.7729	4.7729
H8	3.2989	2.1975	3.3053	1.0904	2.2858	3.0462	4.3708		2.7852	2.8039	3.7956	3.7956
H9	3.3040	3.3167	2.1989	2.2876	1.0903	4.7827	2.7638	2.7852		5.0923	5.3533	5.3533
H10	3.3574	2.1373	4.3379	2.8080	4.1590	1.1022	5.3335	2.8039	5.0923		1.7919	1.7919
H11	2.7512	2.1556	3.9849	3.3331	4.3054	1.1048	4.7729	3.7956	5.3533	1.7919		1.7860
H12	2.7512	2.1556	3.9849	3.3331	4.3054	1.1048	4.7729	3.7956	5.3533	1.7919	1.7860

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	110.282		O1	C2	C6	116.459
O1	C3	C5	110.907		O1	C3	H7	115.868
C2	O1	C3	106.985		C2	C4	C5	106.234
C2	C4	H8	126.130		C2	C6	H10	109.723
C2	C6	H11	111.017		C2	C6	H12	111.017
C3	C5	C6	73.373		C3	C5	H9	126.573
C4	C2	C6	133.260		C4	C5	H9	127.835
C5	C3	H7	133.225		C5	C4	H8	127.635
H10	C6	H11	108.573		H10	C6	H12	108.573
H11	C6	H12	107.860

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability