CCCBDB calculation results Page

using model chemistry: B1B95/6-31G

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 B1B95/6-31G

Rotational Constants (cm^-1) from geometry optimized at B1B95/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at B1B95/6-31G

	hartrees
Energy at 0K	-269.323977
Energy at 298.15K	-269.333154
Nuclear repulsion energy	190.238741

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 B1B95/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3199	3051	19.77
2	A₁	3019	2879	48.22
3	A₁	2927	2791	54.56
4	A₁	1581	1507	0.37
5	A₁	1542	1471	4.26
6	A₁	1497	1428	1.68
7	A₁	1246	1188	3.01
8	A₁	1135	1083	0.07
9	A₁	987	941	48.10
10	A₁	461	440	0.94
11	A₁	202	193	3.13
12	A₂	3082	2940	0.00
13	A₂	1528	1457	0.00
14	A₂	1241	1184	0.00
15	A₂	1167	1113	0.00
16	A₂	208	198	0.00
17	A₂	41	39	0.00
18	B₁	3083	2940	129.36
19	B₁	2961	2824	137.88
20	B₁	1528	1458	22.81
21	B₁	1184	1129	13.66
22	B₁	1136	1083	9.29
23	B₁	230	219	8.76
24	B₁	68	65	1.28
25	B₂	3199	3051	16.04
26	B₂	3018	2878	61.50
27	B₂	1549	1478	6.82
28	B₂	1510	1440	18.62
29	B₂	1450	1383	68.35
30	B₂	1202	1146	120.67
31	B₂	1142	1090	259.53
32	B₂	966	921	3.44
33	B₂	395	377	4.94

Unscaled Zero Point Vibrational Energy (zpe) 24840.7 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 23690.6 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 B1B95/6-31G

A	B	C
0.80559	0.07451	0.07099

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

Geometric Data calculated at B1B95/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.334
H2	-0.898	0.000	0.981
H3	0.898	0.000	0.981
O4	0.000	1.128	-0.524
O5	0.000	-1.128	-0.524
C6	0.000	2.378	0.190
C7	0.000	-2.378	0.190
H8	0.000	3.157	-0.569
H9	0.000	-3.157	-0.569
H10	-0.893	2.484	0.820
H11	0.893	2.484	0.820
H12	0.893	-2.484	0.820
H13	-0.893	-2.484	0.820

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.1062	1.1062	1.4180	1.4180	2.3823	2.3823	3.2836	3.2836	2.6839	2.6839	2.6839	2.6839
H2	1.1062		1.7954	2.0843	2.0843	2.6618	2.6618	3.6295	3.6295	2.4892	3.0664	3.0664	2.4892
H3	1.1062	1.7954		2.0843	2.0843	2.6618	2.6618	3.6295	3.6295	3.0664	2.4892	2.4892	3.0664
O4	1.4180	2.0843	2.0843		2.2567	1.4393	3.5783	2.0291	4.2855	2.1076	2.1076	3.9564	3.9564
O5	1.4180	2.0843	2.0843	2.2567		3.5783	1.4393	4.2855	2.0291	3.9564	3.9564	2.1076	2.1076
C6	2.3823	2.6618	2.6618	1.4393	3.5783		4.7558	1.0876	5.5866	1.0979	1.0979	4.9831	4.9831
C7	2.3823	2.6618	2.6618	3.5783	1.4393	4.7558		5.5866	1.0876	4.9831	4.9831	1.0979	1.0979
H8	3.2836	3.6295	3.6295	2.0291	4.2855	1.0876	5.5866		6.3138	1.7830	1.7830	5.8775	5.8775
H9	3.2836	3.6295	3.6295	4.2855	2.0291	5.5866	1.0876	6.3138		5.8775	5.8775	1.7830	1.7830
H10	2.6839	2.4892	3.0664	2.1076	3.9564	1.0979	4.9831	1.7830	5.8775		1.7862	5.2792	4.9679
H11	2.6839	3.0664	2.4892	2.1076	3.9564	1.0979	4.9831	1.7830	5.8775	1.7862		4.9679	5.2792
H12	2.6839	3.0664	2.4892	3.9564	2.1076	4.9831	1.0979	5.8775	1.7830	5.2792	4.9679		1.7862
H13	2.6839	2.4892	3.0664	3.9564	2.1076	4.9831	1.0979	5.8775	1.7830	4.9679	5.2792	1.7862

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	112.970	C1	O5	C7	112.970
H2	C1	H3	108.499	H2	C1	O4	110.722
H2	C1	O5	110.722	H3	C1	O4	110.722
H3	C1	O5	110.722	O4	C1	O5	105.452
O4	C6	H8	105.992	O4	C6	H10	111.626
O4	C6	H11	111.626	O5	C7	H9	105.992
O5	C7	H12	111.626	O5	C7	H13	111.626
H8	C6	H10	109.332	H8	C6	H11	109.332
H9	C7	H12	109.332	H9	C7	H13	109.332
H10	C6	H11	108.866	H12	C7	H13	108.866

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.222
2	H	0.126
3	H	0.126
4	O	-0.505
5	O	-0.505
6	C	-0.217
7	C	-0.217
8	H	0.189
9	H	0.189
10	H	0.148
11	H	0.148
12	H	0.148
13	H	0.148

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	3.258	3.258
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.862	0.000	0.000
y	0.000	-22.843	0.000
z	0.000	0.000	-33.745

Traceless
	x	y	z
x	-3.569	0.000	0.000
y	0.000	9.961	0.000
z	0.000	0.000	-6.392

Polar
3z²-r²	-12.784
x²-y²	-9.020
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	5.123	0.000	0.000
y	0.000	7.862	0.000
z	0.000	0.000	5.189

<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: B1B95/6-31G

States and conformations

Conformer 1 (C2)

Conformer 2 (C2V)

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