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 B97D3/TZVP

	hartrees
Energy at 0K	-269.493945
Energy at 298.15K	-269.503446
HF Energy	-269.493945
Nuclear repulsion energy	196.948674

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 B97D3/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3079	3034	6.01
2	A	3009	2966	80.73
3	A	2947	2905	74.02
4	A	2935	2893	18.00
5	A	1486	1465	4.65
6	A	1466	1445	0.47
7	A	1453	1432	4.91
8	A	1438	1418	0.10
9	A	1305	1286	0.40
10	A	1178	1161	12.23
11	A	1148	1132	10.06
12	A	1087	1071	94.24
13	A	891	878	2.44
14	A	589	580	4.62
15	A	311	306	4.71
16	A	145	143	0.50
17	A	103	102	2.31
18	B	3078	3034	49.48
19	B	3008	2965	8.65
20	B	3000	2956	53.60
21	B	2936	2894	125.55
22	B	1478	1457	6.56
23	B	1458	1437	0.61
24	B	1450	1429	9.69
25	B	1399	1379	15.77
26	B	1222	1205	10.55
27	B	1148	1131	0.19
28	B	1117	1101	81.24
29	B	1007	993	262.50
30	B	897	884	92.57
31	B	446	439	4.90
32	B	222	219	18.09
33	B	123	122	1.50

Unscaled Zero Point Vibrational Energy (zpe) 24277.7 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 23928.1 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 B97D3/TZVP

A	B	C
0.33882	0.10682	0.10024

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

Geometric Data calculated at B97D3/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.936
H2	-0.725	0.545	1.559
H3	0.725	-0.545	1.559
O4	0.782	0.893	0.171
O5	-0.782	-0.893	0.171
C6	0.000	1.831	-0.573
C7	0.000	-1.831	-0.573
H8	0.706	2.486	-1.090
H9	-0.706	-2.486	-1.090
H10	-0.642	1.329	-1.308
H11	-0.632	2.436	0.097
H12	0.642	-1.329	-1.308
H13	0.632	-2.436	0.097

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.1004	1.1004	1.4118	1.4118	2.3725	2.3725	3.2834	3.2834	2.6853	2.6527	2.6853	2.6527
H2	1.1004		1.8135	2.0780	1.9992	2.5933	3.2737	3.5822	4.0253	2.9733	2.3922	3.6876	3.5869
H3	1.1004	1.8135		1.9992	2.0780	3.2737	2.5933	4.0253	3.5822	3.6876	3.5869	2.9733	2.3922
O4	1.4118	2.0780	1.9992		2.3739	1.4304	2.9300	2.0332	3.9012	2.0992	2.0947	2.6724	3.3329
O5	1.4118	1.9992	2.0780	2.3739		2.9300	1.4304	3.9012	2.0332	2.6724	3.3329	2.0992	2.0947
C6	2.3725	2.5933	3.2737	1.4304	2.9300		3.6622	1.0929	4.4045	1.0977	1.1020	3.3070	4.3653
C7	2.3725	3.2737	2.5933	2.9300	1.4304	3.6622		4.4045	1.0929	3.3070	4.3653	1.0977	1.1020
H8	3.2834	3.5822	4.0253	2.0332	3.9012	1.0929	4.4045		5.1678	1.7900	1.7897	3.8210	5.0631
H9	3.2834	4.0253	3.5822	3.9012	2.0332	4.4045	1.0929	5.1678		3.8210	5.0631	1.7900	1.7897
H10	2.6853	2.9733	3.6876	2.0992	2.6724	1.0977	3.3070	1.7900	3.8210		1.7886	2.9516	4.2154
H11	2.6527	2.3922	3.5869	2.0947	3.3329	1.1020	4.3653	1.7897	5.0631	1.7886		4.2154	5.0333
H12	2.6853	3.6876	2.9733	2.6724	2.0992	3.3070	1.0977	3.8210	1.7900	2.9516	4.2154		1.7886
H13	2.6527	3.5869	2.3922	3.3329	2.0947	4.3653	1.1020	5.0631	1.7897	4.2154	5.0333	1.7886

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	113.180	C1	O5	C7	113.180
H2	C1	H3	110.969	H2	C1	O4	111.006
H2	C1	O5	104.781	H3	C1	O4	104.781
H3	C1	O5	111.006	O4	C1	O5	114.436
O4	C6	H8	106.607	O4	C6	H10	111.592
O4	C6	H11	110.949	O5	C7	H9	106.607
O5	C7	H12	111.592	O5	C7	H13	110.949
H8	C6	H10	109.597	H8	C6	H11	109.253
H9	C7	H12	109.597	H9	C7	H13	109.253
H10	C6	H11	108.800	H12	C7	H13	108.800

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.046
2	H	0.091
3	H	0.091
4	O	-0.266
5	O	-0.266
6	C	-0.180
7	C	-0.180
8	H	0.126
9	H	0.126
10	H	0.115
11	H	0.092
12	H	0.115
13	H	0.092

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	-0.319	0.319
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.199	-2.566	0.000
y	-2.566	-28.195	0.000
z	0.000	0.000	-29.768

Traceless
	x	y	z
x	-6.217	-2.566	0.000
y	-2.566	4.288	0.000
z	0.000	0.000	1.929

Polar
3z²-r²	3.858
x²-y²	-7.004
xy	-2.566
xz	0.000
yz	0.000

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

	x	y	z
x	6.143	-0.055	0.000
y	-0.055	8.025	0.000
z	0.000	0.000	6.850

<r²> (average value of r²) Å²

<r²>	134.532
(<r²>)^1/2	11.599

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-269.483501
Energy at 298.15K	-269.492738
HF Energy	-269.483501
Nuclear repulsion energy	192.094626

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 B97D3/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3080	3035	23.69
2	A₁	2916	2874	79.71
3	A₁	2802	2761	74.94
4	A₁	1515	1493	0.87
5	A₁	1474	1452	3.51
6	A₁	1447	1427	0.12
7	A₁	1227	1210	12.92
8	A₁	1111	1095	2.75
9	A₁	1008	993	62.34
10	A₁	465	458	3.00
11	A₁	213	209	1.89
12	A₂	2957	2915	0.00
13	A₂	1452	1431	0.00
14	A₂	1211	1194	0.00
15	A₂	1143	1127	0.00
16	A₂	211	208	0.00
17	A₂	61	60	0.00
18	B₁	2958	2915	150.89
19	B₁	2814	2773	148.47
20	B₁	1452	1431	12.82
21	B₁	1164	1148	17.08
22	B₁	1116	1100	6.43
23	B₁	220	216	6.12
24	B₁	69	68	0.58
25	B₂	3080	3035	29.50
26	B₂	2914	2872	78.10
27	B₂	1487	1465	0.40
28	B₂	1458	1437	18.24
29	B₂	1412	1392	68.55
30	B₂	1180	1163	73.12
31	B₂	1101	1086	401.91
32	B₂	959	945	1.30
33	B₂	418	412	3.90

Unscaled Zero Point Vibrational Energy (zpe) 24045.4 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 23699.2 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 B97D3/TZVP

A	B	C
0.79480	0.07681	0.07300

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

Geometric Data calculated at B97D3/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.307
H2	-0.903	0.000	0.960
H3	0.903	0.000	0.960
O4	0.000	1.121	-0.535
O5	0.000	-1.121	-0.535
C6	0.000	2.334	0.205
C7	0.000	-2.334	0.205
H8	0.000	3.147	-0.524
H9	0.000	-3.147	-0.524
H10	-0.896	2.423	0.843
H11	0.896	2.423	0.843
H12	0.896	-2.423	0.843
H13	-0.896	-2.423	0.843

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.1138	1.1138	1.4021	1.4021	2.3362	2.3362	3.2551	3.2551	2.6386	2.6386	2.6386	2.6386
H2	1.1138		1.8054	2.0749	2.0749	2.6136	2.6136	3.5946	3.5946	2.4262	3.0200	3.0200	2.4262
H3	1.1138	1.8054		2.0749	2.0749	2.6136	2.6136	3.5946	3.5946	3.0200	2.4262	2.4262	3.0200
O4	1.4021	2.0749	2.0749		2.2425	1.4207	3.5335	2.0259	4.2684	2.0968	2.0968	3.9071	3.9071
O5	1.4021	2.0749	2.0749	2.2425		3.5335	1.4207	4.2684	2.0259	3.9071	3.9071	2.0968	2.0968
C6	2.3362	2.6136	2.6136	1.4207	3.5335		4.6679	1.0924	5.5294	1.1033	1.1033	4.8827	4.8827
C7	2.3362	2.6136	2.6136	3.5335	1.4207	4.6679		5.5294	1.0924	4.8827	4.8827	1.1033	1.1033
H8	3.2551	3.5946	3.5946	2.0259	4.2684	1.0924	5.5294		6.2943	1.7877	1.7877	5.8054	5.8054
H9	3.2551	3.5946	3.5946	4.2684	2.0259	5.5294	1.0924	6.2943		5.8054	5.8054	1.7877	1.7877
H10	2.6386	2.4262	3.0200	2.0968	3.9071	1.1033	4.8827	1.7877	5.8054		1.7913	5.1671	4.8467
H11	2.6386	3.0200	2.4262	2.0968	3.9071	1.1033	4.8827	1.7877	5.8054	1.7913		4.8467	5.1671
H12	2.6386	3.0200	2.4262	3.9071	2.0968	4.8827	1.1033	5.8054	1.7877	5.1671	4.8467		1.7913
H13	2.6386	2.4262	3.0200	3.9071	2.0968	4.8827	1.1033	5.8054	1.7877	4.8467	5.1671	1.7913

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	111.706	C1	O5	C7	111.706
H2	C1	H3	108.281	H2	C1	O4	110.593
H2	C1	O5	110.593	H3	C1	O4	110.593
H3	C1	O5	110.593	O4	C1	O5	106.199
O4	C6	H8	106.717	O4	C6	H10	111.742
O4	C6	H11	111.742	O5	C7	H9	106.717
O5	C7	H12	111.742	O5	C7	H13	111.742
H8	C6	H10	109.013	H8	C6	H11	109.013
H9	C7	H12	109.013	H9	C7	H13	109.013
H10	C6	H11	108.543	H12	C7	H13	108.543

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.055
2	H	0.059
3	H	0.059
4	O	-0.225
5	O	-0.225
6	C	-0.183
7	C	-0.183
8	H	0.135
9	H	0.135
10	H	0.093
11	H	0.093
12	H	0.093
13	H	0.093

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	2.495	2.495
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.144	0.000	0.000
y	0.000	-24.973	0.000
z	0.000	0.000	-34.079

Traceless
	x	y	z
x	-2.618	0.000	0.000
y	0.000	8.139	0.000
z	0.000	0.000	-5.521

Polar
3z²-r²	-11.042
x²-y²	-7.171
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	6.418	0.000	0.000
y	0.000	8.864	0.000
z	0.000	0.000	6.350

<r²> (average value of r²) Å²

<r²>	163.489
(<r²>)^1/2	12.786

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

using model chemistry: B97D3/TZVP

States and conformations

Conformer 1 (C2)

Conformer 2 (C2V)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C3H8O2 (Methane, dimethoxy-)

using model chemistry: B97D3/TZVP

States and conformations

Conformer 1 (C2)

Conformer 2 (C2V)

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