CCCBDB calculation results Page

using model chemistry: mPW1PW91/3-21G*

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 mPW1PW91/3-21G*

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at mPW1PW91/3-21G*

	hartrees
Energy at 0K	-267.987740
Energy at 298.15K	-267.997096
Nuclear repulsion energy	189.930440

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 mPW1PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3176	3016	19.54
2	A₁	3017	2865	42.89
3	A₁	2913	2766	45.95
4	A₁	1615	1534	0.57
5	A₁	1578	1498	3.40
6	A₁	1508	1432	2.52
7	A₁	1238	1176	1.73
8	A₁	1133	1075	0.01
9	A₁	981	931	45.82
10	A₁	462	439	0.53
11	A₁	205	195	2.94
12	A₂	3063	2909	0.00
13	A₂	1557	1478	0.00
14	A₂	1254	1190	0.00
15	A₂	1171	1112	0.00
16	A₂	228	217	0.00
17	A₂	81	77	0.00
18	B₁	3064	2909	126.11
19	B₁	2929	2781	138.74
20	B₁	1557	1478	22.77
21	B₁	1191	1131	9.65
22	B₁	1141	1084	8.27
23	B₁	258	245	8.01
24	B₁	77	73	1.17
25	B₂	3176	3016	16.72
26	B₂	3016	2864	49.75
27	B₂	1585	1505	9.15
28	B₂	1532	1455	23.02
29	B₂	1454	1380	79.23
30	B₂	1194	1134	101.23
31	B₂	1143	1085	251.85
32	B₂	973	924	4.07
33	B₂	403	383	5.01

Unscaled Zero Point Vibrational Energy (zpe) 24936.0 cm^-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 23679.2 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 mPW1PW91/3-21G*

A	B	C
0.77456	0.07504	0.07119

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

Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.318
H2	-0.894	0.000	0.974
H3	0.894	0.000	0.974
O4	0.000	1.132	-0.546
O5	0.000	-1.132	-0.546
C6	0.000	2.365	0.211
C7	0.000	-2.365	0.211
H8	0.000	3.169	-0.524
H9	0.000	-3.169	-0.524
H10	-0.892	2.458	0.848
H11	0.892	2.458	0.848
H12	0.892	-2.458	0.848
H13	-0.892	-2.458	0.848

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.1081	1.1081	1.4243	1.4243	2.3675	2.3675	3.2792	3.2792	2.6677	2.6677	2.6677	2.6677
H2	1.1081		1.7870	2.0950	2.0950	2.6406	2.6406	3.6173	3.6173	2.4610	3.0404	3.0404	2.4610
H3	1.1081	1.7870		2.0950	2.0950	2.6406	2.6406	3.6173	3.6173	3.0404	2.4610	2.4610	3.0404
O4	1.4243	2.0950	2.0950		2.2642	1.4470	3.5782	2.0371	4.3012	2.1203	2.1203	3.9529	3.9529
O5	1.4243	2.0950	2.0950	2.2642		3.5782	1.4470	4.3012	2.0371	3.9529	3.9529	2.1203	2.1203
C6	2.3675	2.6406	2.6406	1.4470	3.5782		4.7301	1.0898	5.5828	1.0996	1.0996	4.9457	4.9457
C7	2.3675	2.6406	2.6406	3.5782	1.4470	4.7301		5.5828	1.0898	4.9457	4.9457	1.0996	1.0996
H8	3.2792	3.6173	3.6173	2.0371	4.3012	1.0898	5.5828		6.3382	1.7844	1.7844	5.8600	5.8600
H9	3.2792	3.6173	3.6173	4.3012	2.0371	5.5828	1.0898	6.3382		5.8600	5.8600	1.7844	1.7844
H10	2.6677	2.4610	3.0404	2.1203	3.9529	1.0996	4.9457	1.7844	5.8600		1.7837	5.2292	4.9156
H11	2.6677	3.0404	2.4610	2.1203	3.9529	1.0996	4.9457	1.7844	5.8600	1.7837		4.9156	5.2292
H12	2.6677	3.0404	2.4610	3.9529	2.1203	4.9457	1.0996	5.8600	1.7844	5.2292	4.9156		1.7837
H13	2.6677	2.4610	3.0404	3.9529	2.1203	4.9457	1.0996	5.8600	1.7844	4.9156	5.2292	1.7837

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	111.083	C1	O5	C7	111.083
H2	C1	H3	107.484	H2	C1	O4	111.030
H2	C1	O5	111.030	H3	C1	O4	111.030
H3	C1	O5	111.030	O4	C1	O5	105.287
O4	C6	H8	105.982	O4	C6	H10	112.015
O4	C6	H11	112.015	O5	C7	H9	105.982
O5	C7	H12	112.015	O5	C7	H13	112.015
H8	C6	H10	109.177	H8	C6	H11	109.177
H9	C7	H12	109.177	H9	C7	H13	109.177
H10	C6	H11	108.403	H12	C7	H13	108.403

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.149
2	H	0.173
3	H	0.173
4	O	-0.500
5	O	-0.500
6	C	-0.387
7	C	-0.387
8	H	0.241
9	H	0.241
10	H	0.199
11	H	0.199
12	H	0.199
13	H	0.199

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

	x	y	z	Total
	0.000	0.000	3.034	3.034
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.784	0.000	0.000
y	0.000	-23.143	0.000
z	0.000	0.000	-33.228

Traceless
	x	y	z
x	-3.599	0.000	0.000
y	0.000	9.364	0.000
z	0.000	0.000	-5.765

Polar
3z²-r²	-11.530
x²-y²	-8.642
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	4.813	0.000	0.000
y	0.000	7.525	0.000
z	0.000	0.000	4.791

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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All results from a given calculation for C3H8O2 (Methane, dimethoxy-)

using model chemistry: mPW1PW91/3-21G*

States and conformations

Conformer 1 (C2)

Conformer 2 (C2V)

All results from a given calculation for C₃H₈O₂ (Methane, dimethoxy-)