CCCBDB calculation results Page

using model chemistry: BLYP/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 BLYP/3-21G*

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

Geometric Data calculated at BLYP/3-21G*

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at BLYP/3-21G*

	hartrees
Energy at 0K	-267.953085
Energy at 298.15K	-267.962253
Nuclear repulsion energy	187.099899

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 BLYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3060	3040	25.11
2	A₁	2902	2884	55.70
3	A₁	2783	2765	49.70
4	A₁	1568	1558	1.49
5	A₁	1535	1525	2.04
6	A₁	1460	1451	1.98
7	A₁	1179	1171	1.01
8	A₁	1049	1042	0.45
9	A₁	914	908	35.32
10	A₁	437	434	0.68
11	A₁	197	196	2.41
12	A₂	2932	2913	0.00
13	A₂	1509	1499	0.00
14	A₂	1181	1173	0.00
15	A₂	1119	1111	0.00
16	A₂	226	224	0.00
17	A₂	68	67	0.00
18	B₁	2933	2914	158.79
19	B₁	2786	2768	156.71
20	B₁	1510	1500	14.99
21	B₁	1141	1134	7.46
22	B₁	1094	1086	6.18
23	B₁	258	257	6.39
24	B₁	73	73	1.14
25	B₂	3060	3040	22.59
26	B₂	2900	2882	65.39
27	B₂	1542	1532	12.74
28	B₂	1480	1470	5.76
29	B₂	1394	1385	104.13
30	B₂	1142	1134	27.18
31	B₂	1032	1025	332.01
32	B₂	889	884	1.34
33	B₂	390	387	5.69

Unscaled Zero Point Vibrational Energy (zpe) 23870.7 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 23715.6 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 BLYP/3-21G*

A	B	C
0.74736	0.07296	0.06914

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

Geometric Data calculated at BLYP/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.334
H2	-0.903	0.000	0.995
H3	0.903	0.000	0.995
O4	0.000	1.146	-0.557
O5	0.000	-1.146	-0.557
C6	0.000	2.401	0.214
C7	0.000	-2.401	0.214
H8	0.000	3.204	-0.535
H9	0.000	-3.204	-0.535
H10	-0.899	2.500	0.856
H11	0.899	2.500	0.856
H12	0.899	-2.500	0.856
H13	-0.899	-2.500	0.856

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.1186	1.1186	1.4513	1.4513	2.4035	2.4035	3.3195	3.3195	2.7073	2.7073	2.7073	2.7073
H2	1.1186		1.8052	2.1296	2.1296	2.6808	2.6808	3.6632	3.6632	2.5035	3.0845	3.0845	2.5035
H3	1.1186	1.8052		2.1296	2.1296	2.6808	2.6808	3.6632	3.6632	3.0845	2.5035	2.5035	3.0845
O4	1.4513	2.1296	2.1296		2.2910	1.4732	3.6290	2.0583	4.3493	2.1540	2.1540	4.0116	4.0116
O5	1.4513	2.1296	2.1296	2.2910		3.6290	1.4732	4.3493	2.0583	4.0116	4.0116	2.1540	2.1540
C6	2.4035	2.6808	2.6808	1.4732	3.6290		4.8011	1.0985	5.6542	1.1092	1.1092	5.0232	5.0232
C7	2.4035	2.6808	2.6808	3.6290	1.4732	4.8011		5.6542	1.0985	5.0232	5.0232	1.1092	1.1092
H8	3.3195	3.6632	3.6632	2.0583	4.3493	1.0985	5.6542		6.4075	1.8000	1.8000	5.9391	5.9391
H9	3.3195	3.6632	3.6632	4.3493	2.0583	5.6542	1.0985	6.4075		5.9391	5.9391	1.8000	1.8000
H10	2.7073	2.5035	3.0845	2.1540	4.0116	1.1092	5.0232	1.8000	5.9391		1.7986	5.3130	4.9993
H11	2.7073	3.0845	2.5035	2.1540	4.0116	1.1092	5.0232	1.8000	5.9391	1.7986		4.9993	5.3130
H12	2.7073	3.0845	2.5035	4.0116	2.1540	5.0232	1.1092	5.9391	1.8000	5.3130	4.9993		1.7986
H13	2.7073	2.5035	3.0845	4.0116	2.1540	5.0232	1.1092	5.9391	1.8000	4.9993	5.3130	1.7986

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	110.543	C1	O5	C7	110.543
H2	C1	H3	107.579	H2	C1	O4	111.267
H2	C1	O5	111.267	H3	C1	O4	111.267
H3	C1	O5	111.267	O4	C1	O5	104.242
O4	C6	H8	105.405	O4	C6	H10	112.276
O4	C6	H11	112.276	O5	C7	H9	105.405
O5	C7	H12	112.276	O5	C7	H13	112.276
H8	C6	H10	109.233	H8	C6	H11	109.233
H9	C7	H12	109.233	H9	C7	H13	109.233
H10	C6	H11	108.333	H12	C7	H13	108.333

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.136
2	H	0.142
3	H	0.142
4	O	-0.429
5	O	-0.429
6	C	-0.317
7	C	-0.317
8	H	0.203
9	H	0.203
10	H	0.167
11	H	0.167
12	H	0.167
13	H	0.167

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	2.670	2.670
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.080	0.000	0.000
y	0.000	-23.890	0.000
z	0.000	0.000	-33.254

Traceless
	x	y	z
x	-3.508	0.000	0.000
y	0.000	8.777	0.000
z	0.000	0.000	-5.269

Polar
3z²-r²	-10.538
x²-y²	-8.190
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	4.954	0.000	0.000
y	0.000	8.288	0.000
z	0.000	0.000	5.018

<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: BLYP/3-21G*

States and conformations

Conformer 1 (C2)

Conformer 2 (C2V)

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