CCCBDB calculation results Page

using model chemistry: B1B95/6-31+G**

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 B1B95/6-31+G**

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

Geometric Data calculated at B1B95/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at B1B95/6-31+G**

	hartrees
Energy at 0K	-269.437446
Energy at 298.15K	-269.446825
Nuclear repulsion energy	193.608842

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 B1B95/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3167	3030	16.81
2	A₁	3001	2871	70.81
3	A₁	2902	2776	70.28
4	A₁	1545	1478	0.52
5	A₁	1504	1438	5.99
6	A₁	1474	1410	0.09
7	A₁	1279	1223	13.09
8	A₁	1184	1133	13.96
9	A₁	1056	1010	59.59
10	A₁	482	461	2.03
11	A₁	215	205	2.11
12	A₂	3055	2922	0.00
13	A₂	1489	1424	0.00
14	A₂	1250	1196	0.00
15	A₂	1174	1123	0.00
16	A₂	220	211	0.00
17	A₂	74	71	0.00
18	B₁	3055	2923	118.15
19	B₁	2925	2798	125.81
20	B₁	1489	1424	18.55
21	B₁	1192	1140	20.21
22	B₁	1143	1094	7.02
23	B₁	227	217	6.91
24	B₁	82	79	0.64
25	B₂	3167	3030	24.41
26	B₂	2999	2869	73.81
27	B₂	1513	1448	0.44
28	B₂	1487	1423	30.37
29	B₂	1438	1375	69.04
30	B₂	1235	1182	329.31
31	B₂	1177	1126	134.84
32	B₂	1030	985	2.20
33	B₂	421	403	2.93

Unscaled Zero Point Vibrational Energy (zpe) 24825.1 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 23747.7 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 B1B95/6-31+G**

A	B	C
0.81228	0.07795	0.07416

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

Geometric Data calculated at B1B95/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.307
H2	-0.899	0.000	0.956
H3	0.899	0.000	0.956
O4	0.000	1.111	-0.526
O5	0.000	-1.111	-0.526
C6	0.000	2.317	0.199
C7	0.000	-2.317	0.199
H8	0.000	3.126	-0.531
H9	0.000	-3.126	-0.531
H10	-0.893	2.408	0.833
H11	0.893	2.408	0.833
H12	0.893	-2.408	0.833
H13	-0.893	-2.408	0.833

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.1089	1.1089	1.3888	1.3888	2.3194	2.3194	3.2361	3.2361	2.6219	2.6219	2.6219	2.6219
H2	1.1089		1.7984	2.0591	2.0591	2.5981	2.5981	3.5764	3.5764	2.4115	3.0046	3.0046	2.4115
H3	1.1089	1.7984		2.0591	2.0591	2.5981	2.5981	3.5764	3.5764	3.0046	2.4115	2.4115	3.0046
O4	1.3888	2.0591	2.0591		2.2224	1.4066	3.5038	2.0145	4.2369	2.0801	2.0801	3.8771	3.8771
O5	1.3888	2.0591	2.0591	2.2224		3.5038	1.4066	4.2369	2.0145	3.8771	3.8771	2.0801	2.0801
C6	2.3194	2.5981	2.5981	1.4066	3.5038		4.6337	1.0894	5.4913	1.0992	1.0992	4.8505	4.8505
C7	2.3194	2.5981	2.5981	3.5038	1.4066	4.6337		5.4913	1.0894	4.8505	4.8505	1.0992	1.0992
H8	3.2361	3.5764	3.5764	2.0145	4.2369	1.0894	5.4913		6.2514	1.7813	1.7813	5.7692	5.7692
H9	3.2361	3.5764	3.5764	4.2369	2.0145	5.4913	1.0894	6.2514		5.7692	5.7692	1.7813	1.7813
H10	2.6219	2.4115	3.0046	2.0801	3.8771	1.0992	4.8505	1.7813	5.7692		1.7862	5.1372	4.8167
H11	2.6219	3.0046	2.4115	2.0801	3.8771	1.0992	4.8505	1.7813	5.7692	1.7862		4.8167	5.1372
H12	2.6219	3.0046	2.4115	3.8771	2.0801	4.8505	1.0992	5.7692	1.7813	5.1372	4.8167		1.7862
H13	2.6219	2.4115	3.0046	3.8771	2.0801	4.8505	1.0992	5.7692	1.7813	4.8167	5.1372	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	112.137	C1	O5	C7	112.137
H2	C1	H3	108.359	H2	C1	O4	110.551
H2	C1	O5	110.551	H3	C1	O4	110.551
H3	C1	O5	110.551	O4	C1	O5	106.285
O4	C6	H8	106.934	O4	C6	H10	111.628
O4	C6	H11	111.628	O5	C7	H9	106.934
O5	C7	H12	111.628	O5	C7	H13	111.628
H8	C6	H10	108.952	H8	C6	H11	108.952
H9	C7	H12	108.952	H9	C7	H13	108.952
H10	C6	H11	108.676	H12	C7	H13	108.676

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.070
2	H	0.107
3	H	0.107
4	O	-0.358
5	O	-0.358
6	C	-0.221
7	C	-0.221
8	H	0.163
9	H	0.163
10	H	0.137
11	H	0.137
12	H	0.137
13	H	0.137

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	2.671	2.671
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.104	0.000	0.000
y	0.000	-24.766	0.000
z	0.000	0.000	-34.078

Traceless
	x	y	z
x	-2.682	0.000	0.000
y	0.000	8.325	0.000
z	0.000	0.000	-5.643

Polar
3z²-r²	-11.286
x²-y²	-7.338
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	6.083	0.000	0.000
y	0.000	8.392	0.000
z	0.000	0.000	6.158

<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: B1B95/6-31+G**

States and conformations

Conformer 1 (C2)

Conformer 2 (C2V)

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