CCCBDB calculation results Page

using model chemistry: B1B95/CEP-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/CEP-31G

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

Geometric Data calculated at B1B95/CEP-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at B1B95/CEP-31G

	hartrees
Energy at 0K	-53.513804
Energy at 298.15K	-53.522925
Nuclear repulsion energy	109.792084

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3196	3060	44.74
2	A₁	3017	2889	94.97
3	A₁	2928	2804	97.24
4	A₁	1541	1476	0.04
5	A₁	1502	1439	5.90
6	A₁	1473	1411	0.92
7	A₁	1241	1188	1.32
8	A₁	1143	1095	0.59
9	A₁	987	945	48.76
10	A₁	452	433	1.20
11	A₁	198	190	3.45
12	A₂	3090	2959	0.00
13	A₂	1491	1427	0.00
14	A₂	1222	1170	0.00
15	A₂	1149	1100	0.00
16	A₂	202	193	0.00
17	A₂	45	43	0.00
18	B₁	3091	2959	191.23
19	B₁	2974	2847	151.95
20	B₁	1491	1428	25.05
21	B₁	1162	1113	8.99
22	B₁	1118	1070	10.03
23	B₁	216	207	10.10
24	B₁	71	68	0.87
25	B₂	3195	3059	28.59
26	B₂	3015	2887	92.31
27	B₂	1512	1448	1.46
28	B₂	1481	1418	27.68
29	B₂	1437	1376	57.65
30	B₂	1197	1146	218.29
31	B₂	1151	1102	130.89
32	B₂	968	927	0.64
33	B₂	385	369	5.02

Unscaled Zero Point Vibrational Energy (zpe) 24670.3 cm^-1
Scaled (by 0.9575) Zero Point Vibrational Energy (zpe) 23621.8 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/CEP-31G

A	B	C
0.78765	0.07374	0.07020

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

Geometric Data calculated at B1B95/CEP-31G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.327
H2	-0.907	0.000	0.976
H3	0.907	0.000	0.976
O4	0.000	1.140	-0.534
O5	0.000	-1.140	-0.534
C6	0.000	2.387	0.199
C7	0.000	-2.387	0.199
H8	0.000	3.186	-0.551
H9	0.000	-3.186	-0.551
H10	-0.901	2.486	0.836
H11	0.901	2.486	0.836
H12	0.901	-2.486	0.836
H13	-0.901	-2.486	0.836

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.1158	1.1158	1.4285	1.4285	2.3901	2.3901	3.3047	3.3047	2.6925	2.6925	2.6925	2.6925
H2	1.1158		1.8150	2.0984	2.0984	2.6689	2.6689	3.6476	3.6476	2.4896	3.0772	3.0772	2.4896
H3	1.1158	1.8150		2.0984	2.0984	2.6689	2.6689	3.6476	3.6476	3.0772	2.4896	2.4896	3.0772
O4	1.4285	2.0984	2.0984		2.2804	1.4460	3.6022	2.0460	4.3263	2.1207	2.1207	3.9792	3.9792
O5	1.4285	2.0984	2.0984	2.2804		3.6022	1.4460	4.3263	2.0460	3.9792	3.9792	2.1207	2.1207
C6	2.3901	2.6689	2.6689	1.4460	3.6022		4.7733	1.0961	5.6230	1.1076	1.1076	4.9956	4.9956
C7	2.3901	2.6689	2.6689	3.6022	1.4460	4.7733		5.6230	1.0961	4.9956	4.9956	1.1076	1.1076
H8	3.3047	3.6476	3.6476	2.0460	4.3263	1.0961	5.6230		6.3722	1.7956	1.7956	5.9078	5.9078
H9	3.3047	3.6476	3.6476	4.3263	2.0460	5.6230	1.0961	6.3722		5.9078	5.9078	1.7956	1.7956
H10	2.6925	2.4896	3.0772	2.1207	3.9792	1.1076	4.9956	1.7956	5.9078		1.8021	5.2879	4.9713
H11	2.6925	3.0772	2.4896	2.1207	3.9792	1.1076	4.9956	1.7956	5.9078	1.8021		4.9713	5.2879
H12	2.6925	3.0772	2.4896	3.9792	2.1207	4.9956	1.1076	5.9078	1.7956	5.2879	4.9713		1.8021
H13	2.6925	2.4896	3.0772	3.9792	2.1207	4.9956	1.1076	5.9078	1.7956	4.9713	5.2879	1.8021

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	112.496	C1	O5	C7	112.496
H2	C1	H3	108.840	H2	C1	O4	110.519
H2	C1	O5	110.519	H3	C1	O4	110.519
H3	C1	O5	110.519	O4	C1	O5	105.910
O4	C6	H8	106.374	O4	C6	H10	111.613
O4	C6	H11	111.613	O5	C7	H9	106.374
O5	C7	H12	111.613	O5	C7	H13	111.613
H8	C6	H10	109.142	H8	C6	H11	109.142
H9	C7	H12	109.142	H9	C7	H13	109.142
H10	C6	H11	108.886	H12	C7	H13	108.886

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.190
2	H	0.137
3	H	0.137
4	O	-0.193
5	O	-0.193
6	C	-0.357
7	C	-0.357
8	H	0.220
9	H	0.220
10	H	0.144
11	H	0.144
12	H	0.144
13	H	0.144

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	3.827	3.827
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.198	0.000	0.000
y	0.000	-22.701	0.000
z	0.000	0.000	-33.878

Traceless
	x	y	z
x	-2.908	0.000	0.000
y	0.000	9.837	0.000
z	0.000	0.000	-6.929

Polar
3z²-r²	-13.857
x²-y²	-8.497
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	4.765	0.000	0.000
y	0.000	7.246	0.000
z	0.000	0.000	4.784

<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/CEP-31G

States and conformations

Conformer 1 (C2)

Conformer 2 (C2V)

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