CCCBDB calculation results Page

using model chemistry: CID/6-31G*

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C2V	¹A₁

State

Conformation

minimum conformation

conformer description

state description

yes

C2V

¹A₁

Conformer 1 (C2)

Jump to S1C2

Vibrational Frequencies calculated at CID/6-31G*

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

Geometric Data calculated at CID/6-31G*

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-268.602821
Energy at 298.15K	-268.612392
Nuclear repulsion energy	194.136209

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 CID/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3280	3030	26.65
2	A₁	3130	2891	53.11
3	A₁	3048	2816	48.02
4	A₁	1661	1534	2.91
5	A₁	1606	1484	2.15
6	A₁	1574	1453	0.16
7	A₁	1359	1255	19.19
8	A₁	1251	1156	11.95
9	A₁	1115	1030	60.38
10	A₁	502	464	1.26
11	A₁	230	212	2.51
12	A₂	3185	2942	0.00
13	A₂	1592	1470	0.00
14	A₂	1342	1240	0.00
15	A₂	1247	1152	0.00
16	A₂	230	212	0.00
17	A₂	87	81	0.00
18	B₁	3186	2943	126.74
19	B₁	3077	2842	118.40
20	B₁	1592	1470	12.03
21	B₁	1269	1173	26.79
22	B₁	1218	1125	6.32
23	B₁	230	212	7.81
24	B₁	91	84	0.67
25	B₂	3280	3030	26.14
26	B₂	3127	2889	53.33
27	B₂	1617	1494	0.34
28	B₂	1592	1471	34.00
29	B₂	1540	1423	101.61
30	B₂	1321	1220	316.21
31	B₂	1246	1151	121.62
32	B₂	1086	1003	5.78
33	B₂	454	419	2.72

Unscaled Zero Point Vibrational Energy (zpe) 26181.6 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 24183.9 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 CID/6-31G*

A	B	C
0.82375	0.07818	0.07441

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

Geometric Data calculated at CID/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.313
H2	-0.891	0.000	0.959
H3	0.891	0.000	0.959
O4	0.000	1.107	-0.520
O5	0.000	-1.107	-0.520
C6	0.000	2.316	0.193
C7	0.000	-2.316	0.193
H8	0.000	3.114	-0.540
H9	0.000	-3.114	-0.540
H10	-0.888	2.410	0.823
H11	0.888	2.410	0.823
H12	0.888	-2.410	0.823
H13	-0.888	-2.410	0.823

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.1007	1.1007	1.3852	1.3852	2.3187	2.3187	3.2289	3.2289	2.6192	2.6192	2.6192	2.6192
H2	1.1007		1.7822	2.0510	2.0510	2.5965	2.5965	3.5692	3.5692	2.4143	2.9990	2.9990	2.4143
H3	1.1007	1.7822		2.0510	2.0510	2.5965	2.5965	3.5692	3.5692	2.9990	2.4143	2.4143	2.9990
O4	1.3852	2.0510	2.0510		2.2137	1.4037	3.4961	2.0074	4.2211	2.0722	2.0722	3.8686	3.8686
O5	1.3852	2.0510	2.0510	2.2137		3.4961	1.4037	4.2211	2.0074	3.8686	3.8686	2.0722	2.0722
C6	2.3187	2.5965	2.5965	1.4037	3.4961		4.6313	1.0845	5.4792	1.0931	1.0931	4.8500	4.8500
C7	2.3187	2.5965	2.5965	3.4961	1.4037	4.6313		5.4792	1.0845	4.8500	4.8500	1.0931	1.0931
H8	3.2289	3.5692	3.5692	2.0074	4.2211	1.0845	5.4792		6.2283	1.7732	1.7732	5.7594	5.7594
H9	3.2289	3.5692	3.5692	4.2211	2.0074	5.4792	1.0845	6.2283		5.7594	5.7594	1.7732	1.7732
H10	2.6192	2.4143	2.9990	2.0722	3.8686	1.0931	4.8500	1.7732	5.7594		1.7763	5.1378	4.8210
H11	2.6192	2.9990	2.4143	2.0722	3.8686	1.0931	4.8500	1.7732	5.7594	1.7763		4.8210	5.1378
H12	2.6192	2.9990	2.4143	3.8686	2.0722	4.8500	1.0931	5.7594	1.7732	5.1378	4.8210		1.7763
H13	2.6192	2.4143	2.9990	3.8686	2.0722	4.8500	1.0931	5.7594	1.7732	4.8210	5.1378	1.7763

picture of Methane, dimethoxy- state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C6	112.483	C1	O5	C7	112.483
H2	C1	H3	108.106	H2	C1	O4	110.668
H2	C1	O5	110.668	H3	C1	O4	110.668
H3	C1	O5	110.668	O4	C1	O5	106.082
O4	C6	H8	106.861	O4	C6	H10	111.578
O4	C6	H11	111.578	O5	C7	H9	106.861
O5	C7	H12	111.578	O5	C7	H13	111.578
H8	C6	H10	109.036	H8	C6	H11	109.036
H9	C7	H12	109.036	H9	C7	H13	109.036
H10	C6	H11	108.686	H12	C7	H13	108.686