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 B1B95/6-31G*

	hartrees
Energy at 0K	-269.426827
Energy at 298.15K	-269.436576
Nuclear repulsion energy	199.674415

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	A	3172	3011	5.83
2	A	3106	2948	67.08
3	A	3033	2879	36.46
4	A	3025	2872	45.48
5	A	1542	1464	5.50
6	A	1522	1445	0.32
7	A	1516	1439	3.41
8	A	1489	1414	0.70
9	A	1347	1279	1.65
10	A	1234	1171	50.60
11	A	1198	1137	31.96
12	A	1173	1114	46.72
13	A	969	920	3.95
14	A	618	586	5.95
15	A	319	303	4.56
16	A	191	181	0.48
17	A	94	89	1.91
18	B	3172	3011	46.24
19	B	3105	2948	10.61
20	B	3085	2928	52.88
21	B	3029	2875	103.59
22	B	1534	1456	6.85
23	B	1520	1443	0.06
24	B	1505	1429	10.31
25	B	1441	1368	19.12
26	B	1264	1200	16.24
27	B	1194	1134	39.72
28	B	1189	1129	202.39
29	B	1102	1046	105.74
30	B	989	939	63.86
31	B	450	427	4.86
32	B	264	251	18.03
33	B	148	140	2.97

Unscaled Zero Point Vibrational Energy (zpe) 25268.6 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 23987.5 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
0.33840	0.11230	0.10472

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

Geometric Data calculated at B1B95/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.938
H2	-0.713	0.552	1.565
H3	0.713	-0.552	1.565
O4	0.779	0.871	0.177
O5	-0.779	-0.871	0.177
C6	0.000	1.775	-0.577
C7	0.000	-1.775	-0.577
H8	0.694	2.411	-1.128
H9	-0.694	-2.411	-1.128
H10	-0.656	1.253	-1.281
H11	-0.621	2.404	0.078
H12	0.656	-1.253	-1.281
H13	0.621	-2.404	0.078

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.0982	1.0982	1.3948	1.3948	2.3342	2.3342	3.2503	3.2503	2.6317	2.6279	2.6317	2.6279
H2	1.0982		1.8038	2.0632	1.9890	2.5679	3.2424	3.5623	4.0038	2.9319	2.3774	3.6375	3.5679
H3	1.0982	1.8038		1.9890	2.0632	3.2424	2.5679	4.0038	3.5623	3.6375	3.5679	2.9319	2.3774
O4	1.3948	2.0632	1.9890		2.3368	1.4116	2.8597	2.0200	3.8265	2.0806	2.0783	2.5787	3.2804
O5	1.3948	1.9890	2.0632	2.3368		2.8597	1.4116	3.8265	2.0200	2.5787	3.2804	2.0806	2.0783
C6	2.3342	2.5679	3.2424	1.4116	2.8597		3.5509	1.0907	4.2791	1.0952	1.0995	3.1772	4.2759
C7	2.3342	3.2424	2.5679	2.8597	1.4116	3.5509		4.2791	1.0907	3.1772	4.2759	1.0952	1.0995
H8	3.2503	3.5623	4.0038	2.0200	3.8265	1.0907	4.2791		5.0177	1.7854	1.7841	3.6667	4.9642
H9	3.2503	4.0038	3.5623	3.8265	2.0200	4.2791	1.0907	5.0177		3.6667	4.9642	1.7854	1.7841
H10	2.6317	2.9319	3.6375	2.0806	2.5787	1.0952	3.1772	1.7854	3.6667		1.7817	2.8274	4.1045
H11	2.6279	2.3774	3.5679	2.0783	3.2804	1.0995	4.2759	1.7841	4.9642	1.7817		4.1045	4.9660
H12	2.6317	3.6375	2.9319	2.5787	2.0806	3.1772	1.0952	3.6667	1.7854	2.8274	4.1045		1.7817
H13	2.6279	3.5679	2.3774	3.2804	2.0783	4.2759	1.0995	4.9642	1.7841	4.1045	4.9660	1.7817

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	112.552	C1	O5	C7	112.552
H2	C1	H3	110.417	H2	C1	O4	111.140
H2	C1	O5	105.226	H3	C1	O4	105.226
H3	C1	O5	111.140	O4	C1	O5	113.790
O4	C6	H8	106.958	O4	C6	H10	111.570
O4	C6	H11	111.105	O5	C7	H9	106.958
O5	C7	H12	111.570	O5	C7	H13	111.105
H8	C6	H10	109.530	H8	C6	H11	109.091
H9	C7	H12	109.530	H9	C7	H13	109.091
H10	C6	H11	108.547	H12	C7	H13	108.547

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.142
2	H	0.148
3	H	0.148
4	O	-0.457
5	O	-0.457
6	C	-0.249
7	C	-0.249
8	H	0.174
9	H	0.174
10	H	0.167
11	H	0.146
12	H	0.167
13	H	0.146

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	-0.328	0.328
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.173	-2.395	0.000
y	-2.395	-27.808	0.000
z	0.000	0.000	-29.056

Traceless
	x	y	z
x	-5.740	-2.395	0.000
y	-2.395	3.807	0.000
z	0.000	0.000	1.934

Polar
3z²-r²	3.867
x²-y²	-6.365
xy	-2.395
xz	0.000
yz	0.000

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

	x	y	z
x	5.098	-0.061	0.000
y	-0.061	6.753	0.000
z	0.000	0.000	5.804

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at B1B95/6-31G*

	hartrees
Energy at 0K	-269.413833
Energy at 298.15K	-269.423286
Nuclear repulsion energy	194.167686

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	3183	3022	23.11
2	A₁	3018	2865	58.83
3	A₁	2912	2765	58.40
4	A₁	1584	1504	1.77
5	A₁	1537	1459	2.91
6	A₁	1503	1427	0.43
7	A₁	1299	1233	13.75
8	A₁	1206	1145	12.32
9	A₁	1074	1020	59.19
10	A₁	489	464	1.35
11	A₁	217	206	2.00
12	A₂	3067	2911	0.00
13	A₂	1520	1443	0.00
14	A₂	1266	1202	0.00
15	A₂	1194	1134	0.00
16	A₂	230	218	0.00
17	A₂	82	78	0.00
18	B₁	3067	2912	130.69
19	B₁	2930	2782	143.14
20	B₁	1520	1443	14.16
21	B₁	1216	1155	21.06
22	B₁	1165	1106	7.06
23	B₁	240	228	5.73
24	B₁	86	82	0.71
25	B₂	3183	3022	26.11
26	B₂	3016	2863	64.53
27	B₂	1549	1470	0.13
28	B₂	1520	1443	29.08
29	B₂	1462	1388	99.01
30	B₂	1258	1194	333.24
31	B₂	1198	1138	113.94
32	B₂	1052	999	2.63
33	B₂	427	405	3.11

Unscaled Zero Point Vibrational Energy (zpe) 25135.1 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 23860.8 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 B1B95/6-31G*

A	B	C
0.81282	0.07858	0.07471

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	0.305
H2	-0.895	0.000	0.960
H3	0.895	0.000	0.960
O4	0.000	1.108	-0.526
O5	0.000	-1.108	-0.526
C6	0.000	2.306	0.198
C7	0.000	-2.306	0.198
H8	0.000	3.118	-0.528
H9	0.000	-3.118	-0.528
H10	-0.891	2.399	0.835
H11	0.891	2.399	0.835
H12	0.891	-2.399	0.835
H13	-0.891	-2.399	0.835

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.1093	1.1093	1.3848	1.3848	2.3088	2.3088	3.2277	3.2277	2.6139	2.6139	2.6139	2.6139
H2	1.1093		1.7910	2.0584	2.0584	2.5886	2.5886	3.5692	3.5692	2.4026	2.9941	2.9941	2.4026
H3	1.1093	1.7910		2.0584	2.0584	2.5886	2.5886	3.5692	3.5692	2.9941	2.4026	2.4026	2.9941
O4	1.3848	2.0584	2.0584		2.2150	1.4007	3.4899	2.0108	4.2258	2.0778	2.0778	3.8661	3.8661
O5	1.3848	2.0584	2.0584	2.2150		3.4899	1.4007	4.2258	2.0108	3.8661	3.8661	2.0778	2.0778
C6	2.3088	2.5886	2.5886	1.4007	3.4899		4.6127	1.0894	5.4730	1.0995	1.0995	4.8316	4.8316
C7	2.3088	2.5886	2.5886	3.4899	1.4007	4.6127		5.4730	1.0894	4.8316	4.8316	1.0995	1.0995
H8	3.2277	3.5692	3.5692	2.0108	4.2258	1.0894	5.4730		6.2366	1.7804	1.7804	5.7531	5.7531
H9	3.2277	3.5692	3.5692	4.2258	2.0108	5.4730	1.0894	6.2366		5.7531	5.7531	1.7804	1.7804
H10	2.6139	2.4026	2.9941	2.0778	3.8661	1.0995	4.8316	1.7804	5.7531		1.7824	5.1191	4.7988
H11	2.6139	2.9941	2.4026	2.0778	3.8661	1.0995	4.8316	1.7804	5.7531	1.7824		4.7988	5.1191
H12	2.6139	2.9941	2.4026	3.8661	2.0778	4.8316	1.0995	5.7531	1.7804	5.1191	4.7988		1.7824
H13	2.6139	2.4026	2.9941	3.8661	2.0778	4.8316	1.0995	5.7531	1.7804	4.7988	5.1191	1.7824

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	111.963	C1	O5	C7	111.963
H2	C1	H3	107.651	H2	C1	O4	110.752
H2	C1	O5	110.752	H3	C1	O4	110.752
H3	C1	O5	110.752	O4	C1	O5	106.217
O4	C6	H8	107.043	O4	C6	H10	111.849
O4	C6	H11	111.849	O5	C7	H9	107.043
O5	C7	H12	111.849	O5	C7	H13	111.849
H8	C6	H10	108.859	H8	C6	H11	108.859
H9	C7	H12	108.859	H9	C7	H13	108.859
H10	C6	H11	108.305	H12	C7	H13	108.305

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.215
2	H	0.112
3	H	0.112
4	O	-0.455
5	O	-0.455
6	C	-0.245
7	C	-0.245
8	H	0.185
9	H	0.185
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	2.401	2.401
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.629	0.000	0.000
y	0.000	-24.397	0.000
z	0.000	0.000	-32.986

Traceless
	x	y	z
x	-2.938	0.000	0.000
y	0.000	7.910	0.000
z	0.000	0.000	-4.973

Polar
3z²-r²	-9.946
x²-y²	-7.232
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	5.331	0.000	0.000
y	0.000	7.566	0.000
z	0.000	0.000	5.215

<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: B1B95/6-31G*

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: B1B95/6-31G*

States and conformations

Conformer 1 (C2)

Conformer 2 (C2V)

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