CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A
1	2	no	C2V	¹A₁

Conformer 1 (C2)

Jump to S1C2

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-269.553156
Energy at 298.15K	-269.562764
Nuclear repulsion energy	198.484095

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 B3PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3129	3009	5.40
2	A	3066	2948	66.78
3	A	3002	2887	51.08
4	A	2994	2879	27.07
5	A	1509	1451	6.76
6	A	1498	1440	0.11
7	A	1479	1423	4.72
8	A	1459	1403	0.08
9	A	1335	1284	0.40
10	A	1212	1165	36.75
11	A	1175	1130	13.46
12	A	1150	1106	65.00
13	A	946	910	4.41
14	A	603	580	5.68
15	A	318	306	3.98
16	A	151	146	0.13
17	A	98	94	2.39
18	B	3129	3009	39.85
19	B	3065	2947	6.84
20	B	3051	2933	43.34
21	B	2995	2880	108.36
22	B	1502	1444	8.38
23	B	1480	1424	1.03
24	B	1474	1418	10.75
25	B	1423	1369	9.51
26	B	1254	1206	17.22
27	B	1174	1129	5.18
28	B	1162	1118	195.42
29	B	1078	1036	164.66
30	B	960	923	69.53
31	B	451	434	4.94
32	B	208	200	14.54
33	B	139	134	2.05

Unscaled Zero Point Vibrational Energy (zpe) 24834.0 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 23880.4 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 B3PW91/cc-pVTZ

A	B	C
0.35562	0.10661	0.10100

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.909
H2	-0.715	0.547	1.535
H3	0.715	-0.547	1.535
O4	0.771	0.883	0.149
O5	-0.771	-0.883	0.149
C6	0.000	1.843	-0.545
C7	0.000	-1.843	-0.545
H8	0.697	2.487	-1.079
H9	-0.697	-2.487	-1.079
H10	-0.681	1.376	-1.261
H11	-0.588	2.454	0.152
H12	0.681	-1.376	-1.261
H13	0.588	-2.454	0.152

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.0963	1.0963	1.3965	1.3965	2.3480	2.3480	3.2598	3.2598	2.6586	2.6345	2.6586	2.6345
H2	1.0963		1.8003	2.0593	1.9917	2.5534	3.2483	3.5488	4.0050	2.9171	2.3594	3.6695	3.5517
H3	1.0963	1.8003		1.9917	2.0593	3.2483	2.5534	4.0050	3.5488	3.6695	3.5517	2.9171	2.3594
O4	1.3965	2.0593	1.9917		2.3432	1.4138	2.9165	2.0223	3.8753	2.0833	2.0770	2.6641	3.3413
O5	1.3965	1.9917	2.0593	2.3432		2.9165	1.4138	3.8753	2.0223	2.6641	3.3413	2.0833	2.0770
C6	2.3480	2.5534	3.2483	1.4138	2.9165		3.6866	1.0888	4.4187	1.0935	1.0972	3.3672	4.3927
C7	2.3480	3.2483	2.5534	2.9165	1.4138	3.6866		4.4187	1.0888	3.3672	4.3927	1.0935	1.0972
H8	3.2598	3.5488	4.0050	2.0223	3.8753	1.0888	4.4187		5.1661	1.7797	1.7796	3.8671	5.0932
H9	3.2598	4.0050	3.5488	3.8753	2.0223	4.4187	1.0888	5.1661		3.8671	5.0932	1.7797	1.7796
H10	2.6586	2.9171	3.6695	2.0833	2.6641	1.0935	3.3672	1.7797	3.8671		1.7801	3.0697	4.2744
H11	2.6345	2.3594	3.5517	2.0770	3.3413	1.0972	4.3927	1.7796	5.0932	1.7801		4.2744	5.0464
H12	2.6586	3.6695	2.9171	2.6641	2.0833	3.3672	1.0935	3.8671	1.7797	3.0697	4.2744		1.7801
H13	2.6345	3.5517	2.3594	3.3413	2.0770	4.3927	1.0972	5.0932	1.7796	4.2744	5.0464	1.7801

picture of Methane, dimethoxy- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C6	113.330	C1	O5	C7	113.330
H2	C1	H3	110.380	H2	C1	O4	110.819
H2	C1	O5	105.424	H3	C1	O4	105.424
H3	C1	O5	110.819	O4	C1	O5	114.053
O4	C6	H8	107.096	O4	C6	H10	111.744
O4	C6	H11	110.987	O5	C7	H9	107.096
O5	C7	H12	111.744	O5	C7	H13	110.987
H8	C6	H10	109.279	H8	C6	H11	108.987
H9	C7	H12	109.279	H9	C7	H13	108.987
H10	C6	H11	108.694	H12	C7	H13	108.694

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.194
2	H	0.048
3	H	0.048
4	O	-0.280
5	O	-0.280
6	C	-0.092
7	C	-0.092
8	H	0.095
9	H	0.095
10	H	0.074
11	H	0.058
12	H	0.074
13	H	0.058

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	-0.175	0.175
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.416	-2.261	0.000
y	-2.261	-27.975	0.000
z	0.000	0.000	-29.601

Traceless
	x	y	z
x	-5.628	-2.261	0.000
y	-2.261	4.034	0.000
z	0.000	0.000	1.594

Polar
3z²-r²	3.188
x²-y²	-6.441
xy	-2.261
xz	0.000
yz	0.000

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

	x	y	z
x	6.011	-0.092	0.000
y	-0.092	7.944	0.000
z	0.000	0.000	6.713

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-269.544758
Energy at 298.15K	-269.554127
Nuclear repulsion energy	193.705002

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 B3PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3129	3009	20.08
2	A₁	2978	2863	63.22
3	A₁	2874	2764	63.90
4	A₁	1542	1482	0.11
5	A₁	1499	1441	4.89
6	A₁	1468	1411	0.44
7	A₁	1271	1222	15.63
8	A₁	1174	1129	10.09
9	A₁	1051	1010	55.88
10	A₁	482	463	1.63
11	A₁	214	206	1.89
12	A₂	3023	2907	0.00
13	A₂	1482	1425	0.00
14	A₂	1246	1198	0.00
15	A₂	1174	1129	0.00
16	A₂	209	201	0.00
17	A₂	75	72	0.00
18	B₁	3023	2907	118.54
19	B₁	2891	2780	123.57
20	B₁	1482	1425	15.26
21	B₁	1193	1148	20.35
22	B₁	1145	1101	5.16
23	B₁	220	211	4.77
24	B₁	83	80	0.68
25	B₂	3129	3009	23.41
26	B₂	2976	2861	68.54
27	B₂	1508	1451	0.47
28	B₂	1484	1427	27.11
29	B₂	1433	1378	51.12
30	B₂	1220	1174	236.70
31	B₂	1169	1124	225.67
32	B₂	1020	981	1.72
33	B₂	419	403	3.07

Unscaled Zero Point Vibrational Energy (zpe) 24641.5 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 23695.3 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 B3PW91/cc-pVTZ

A	B	C
0.81337	0.07803	0.07422

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.307
H2	-0.897	0.000	0.958
H3	0.897	0.000	0.958
O4	0.000	1.111	-0.526
O5	0.000	-1.111	-0.526
C6	0.000	2.315	0.198
C7	0.000	-2.315	0.198
H8	0.000	3.127	-0.527
H9	0.000	-3.127	-0.527
H10	-0.891	2.408	0.834
H11	0.891	2.408	0.834
H12	0.891	-2.408	0.834
H13	-0.891	-2.408	0.834

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.1083	1.1083	1.3884	1.3884	2.3179	2.3179	3.2361	3.2361	2.6213	2.6213	2.6213	2.6213
H2	1.1083		1.7938	2.0592	2.0592	2.5966	2.5966	3.5759	3.5759	2.4116	3.0020	3.0020	2.4116
H3	1.1083	1.7938		2.0592	2.0592	2.5966	2.5966	3.5759	3.5759	3.0020	2.4116	2.4116	3.0020
O4	1.3884	2.0592	2.0592		2.2220	1.4053	3.5020	2.0158	4.2378	2.0797	2.0797	3.8766	3.8766
O5	1.3884	2.0592	2.0592	2.2220		3.5020	1.4053	4.2378	2.0158	3.8766	3.8766	2.0797	2.0797
C6	2.3179	2.5966	2.5966	1.4053	3.5020		4.6307	1.0885	5.4903	1.0982	1.0982	4.8488	4.8488
C7	2.3179	2.5966	2.5966	3.5020	1.4053	4.6307		5.4903	1.0885	4.8488	4.8488	1.0982	1.0982
H8	3.2361	3.5759	3.5759	2.0158	4.2378	1.0885	5.4903		6.2536	1.7782	1.7782	5.7692	5.7692
H9	3.2361	3.5759	3.5759	4.2378	2.0158	5.4903	1.0885	6.2536		5.7692	5.7692	1.7782	1.7782
H10	2.6213	2.4116	3.0020	2.0797	3.8766	1.0982	4.8488	1.7782	5.7692		1.7817	5.1357	4.8167
H11	2.6213	3.0020	2.4116	2.0797	3.8766	1.0982	4.8488	1.7782	5.7692	1.7817		4.8167	5.1357
H12	2.6213	3.0020	2.4116	3.8766	2.0797	4.8488	1.0982	5.7692	1.7782	5.1357	4.8167		1.7817
H13	2.6213	2.4116	3.0020	3.8766	2.0797	4.8488	1.0982	5.7692	1.7782	4.8167	5.1357	1.7817

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	112.129	C1	O5	C7	112.129
H2	C1	H3	108.052	H2	C1	O4	110.629
H2	C1	O5	110.629	H3	C1	O4	110.629
H3	C1	O5	110.629	O4	C1	O5	106.295
O4	C6	H8	107.180	O4	C6	H10	111.761
O4	C6	H11	111.761	O5	C7	H9	107.180
O5	C7	H12	111.761	O5	C7	H13	111.761
H8	C6	H10	108.814	H8	C6	H11	108.814
H9	C7	H12	108.814	H9	C7	H13	108.814
H10	C6	H11	108.430	H12	C7	H13	108.430

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.235
2	H	-0.003
3	H	-0.003
4	O	-0.239
5	O	-0.239
6	C	-0.089
7	C	-0.089
8	H	0.103
9	H	0.103
10	H	0.055
11	H	0.055
12	H	0.055
13	H	0.055

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	2.261	2.261
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.798	0.000	0.000
y	0.000	-25.150	0.000
z	0.000	0.000	-33.377

Traceless
	x	y	z
x	-2.535	0.000	0.000
y	0.000	7.438	0.000
z	0.000	0.000	-4.903

Polar
3z²-r²	-9.806
x²-y²	-6.648
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	6.194	0.000	0.000
y	0.000	8.903	0.000
z	0.000	0.000	6.193

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2V)

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2V)

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