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 HF/STO-3G

	hartrees
Energy at 0K	-264.555506
Energy at 298.15K	-264.565208
Nuclear repulsion energy	197.053784

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 HF/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3722	3039	0.00
2	A	3692	3015	5.88
3	A	3530	2882	12.04
4	A	3524	2878	1.51
5	A	1825	1490	2.86
6	A	1803	1472	2.60
7	A	1790	1462	1.28
8	A	1750	1429	8.83
9	A	1525	1245	0.18
10	A	1399	1142	23.56
11	A	1340	1094	1.87
12	A	1315	1073	7.21
13	A	1087	887	6.59
14	A	652	533	8.39
15	A	358	292	5.87
16	A	182	149	0.00
17	A	111	91	2.61
18	B	3722	3039	1.65
19	B	3692	3014	4.41
20	B	3648	2979	3.65
21	B	3524	2877	10.94
22	B	1822	1488	4.78
23	B	1803	1472	1.34
24	B	1761	1438	0.44
25	B	1650	1348	111.26
26	B	1445	1180	37.25
27	B	1436	1172	27.72
28	B	1313	1072	3.02
29	B	1229	1004	2.59
30	B	1132	924	7.84
31	B	520	425	2.53
32	B	230	188	9.30
33	B	153	125	4.42

Unscaled Zero Point Vibrational Energy (zpe) 29342.6 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 23958.2 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 HF/STO-3G

A	B	C
0.32880	0.10911	0.10303

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

Geometric Data calculated at HF/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.948
H2	-0.692	0.569	1.588
H3	0.692	-0.569	1.588
O4	0.819	0.868	0.159
O5	-0.819	-0.868	0.159
C6	0.000	1.797	-0.567
C7	0.000	-1.797	-0.567
H8	0.667	2.410	-1.177
H9	-0.667	-2.410	-1.177
H10	-0.713	1.293	-1.226
H11	-0.560	2.454	0.106
H12	0.713	-1.293	-1.226
H13	0.560	-2.454	0.106

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.1014	1.1014	1.4309	1.4309	2.3506	2.3506	3.2808	3.2808	2.6273	2.6542	2.6273	2.6542
H2	1.1014		1.7917	2.1014	2.0316	2.5754	3.2750	3.5885	4.0645	2.9056	2.4015	3.6549	3.5923
H3	1.1014	1.7917		2.0316	2.1014	3.2750	2.5754	4.0645	3.5885	3.6549	3.5923	2.9056	2.4015
O4	1.4309	2.1014	2.0316		2.3872	1.4354	2.8816	2.0449	3.8387	2.1076	2.1022	2.5687	3.3330
O5	1.4309	2.0316	2.1014	2.3872		2.8816	1.4354	3.8387	2.0449	2.5687	3.3330	2.1076	2.1022
C6	2.3506	2.5754	3.2750	1.4354	2.8816		3.5948	1.0913	4.3030	1.0937	1.0946	3.2390	4.3408
C7	2.3506	3.2750	2.5754	2.8816	1.4354	3.5948		4.3030	1.0913	3.2390	4.3408	1.0937	1.0946
H8	3.2808	3.5885	4.0645	2.0449	3.8387	1.0913	4.3030		5.0006	1.7756	1.7754	3.7032	5.0313
H9	3.2808	4.0645	3.5885	3.8387	2.0449	4.3030	1.0913	5.0006		3.7032	5.0313	1.7756	1.7754
H10	2.6273	2.9056	3.6549	2.1076	2.5687	1.0937	3.2390	1.7756	3.7032		1.7736	2.9525	4.1753
H11	2.6542	2.4015	3.5923	2.1022	3.3330	1.0946	4.3408	1.7754	5.0313	1.7736		4.1753	5.0345
H12	2.6273	3.6549	2.9056	2.5687	2.1076	3.2390	1.0937	3.7032	1.7756	2.9525	4.1753		1.7736
H13	2.6542	3.5923	2.4015	3.3330	2.1022	4.3408	1.0946	5.0313	1.7754	4.1753	5.0345	1.7736

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	110.185	C1	O5	C7	110.185
H2	C1	H3	108.858	H2	C1	O4	111.505
H2	C1	O5	105.964	H3	C1	O4	105.964
H3	C1	O5	111.505	O4	C1	O5	113.062
O4	C6	H8	107.277	O4	C6	H10	112.185
O4	C6	H11	111.674	O5	C7	H9	107.277
O5	C7	H12	112.185	O5	C7	H13	111.674
H8	C6	H10	108.706	H8	C6	H11	108.623
H9	C7	H12	108.706	H9	C7	H13	108.623
H10	C6	H11	108.281	H12	C7	H13	108.281

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.120
2	H	0.063
3	H	0.063
4	O	-0.251
5	O	-0.251
6	C	-0.069
7	C	-0.069
8	H	0.071
9	H	0.071
10	H	0.067
11	H	0.058
12	H	0.067
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	-0.050	0.050
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.268	-2.417	0.000
y	-2.417	-26.996	0.000
z	0.000	0.000	-27.712

Traceless
	x	y	z
x	-4.914	-2.417	0.000
y	-2.417	2.993	0.000
z	0.000	0.000	1.920

Polar
3z²-r²	3.841
x²-y²	-5.272
xy	-2.417
xz	0.000
yz	0.000

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

	x	y	z
x	2.539	-0.021	0.000
y	-0.021	3.803	0.000
z	0.000	0.000	3.116

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-264.548930
Energy at 298.15K	-264.558460
Nuclear repulsion energy	190.806494

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 HF/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3721	3038	1.66
2	A₁	3518	2872	3.98
3	A₁	3472	2835	10.23
4	A₁	1846	1507	0.64
5	A₁	1824	1489	0.77
6	A₁	1759	1436	0.57
7	A₁	1473	1203	2.38
8	A₁	1387	1133	2.47
9	A₁	1170	955	6.85
10	A₁	514	420	0.00
11	A₁	244	199	0.67
12	A₂	3681	3006	0.00
13	A₂	1806	1474	0.00
14	A₂	1424	1163	0.00
15	A₂	1314	1073	0.00
16	A₂	247	202	0.00
17	A₂	110	90	0.00
18	B₁	3681	3006	15.32
19	B₁	3581	2924	25.81
20	B₁	1806	1474	6.88
21	B₁	1320	1078	19.83
22	B₁	1240	1013	16.66
23	B₁	247	202	4.40
24	B₁	101	83	0.16
25	B₂	3721	3038	0.05
26	B₂	3518	2872	9.57
27	B₂	1824	1490	5.51
28	B₂	1766	1442	1.29
29	B₂	1690	1380	161.30
30	B₂	1431	1169	43.61
31	B₂	1361	1111	0.01
32	B₂	1189	971	0.05
33	B₂	521	425	0.77

Unscaled Zero Point Vibrational Energy (zpe) 29253.6 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 23885.5 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 HF/STO-3G

A	B	C
0.75941	0.07649	0.07234

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

Geometric Data calculated at HF/STO-3G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.316
H2	-0.893	0.000	0.970
H3	0.893	0.000	0.970
O4	0.000	1.132	-0.559
O5	0.000	-1.132	-0.559
C6	0.000	2.335	0.220
C7	0.000	-2.335	0.220
H8	0.000	3.174	-0.478
H9	0.000	-3.174	-0.478
H10	-0.887	2.412	0.857
H11	0.887	2.412	0.857
H12	0.887	-2.412	0.857
H13	-0.887	-2.412	0.857

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.1064	1.1064	1.4307	1.4307	2.3371	2.3371	3.2716	3.2716	2.6267	2.6267	2.6267	2.6267
H2	1.1064		1.7853	2.1012	2.1012	2.6100	2.6100	3.6009	3.6009	2.4151	3.0001	3.0001	2.4151
H3	1.1064	1.7853		2.1012	2.1012	2.6100	2.6100	3.6009	3.6009	3.0001	2.4151	2.4151	3.0001
O4	1.4307	2.1012	2.1012		2.2637	1.4333	3.5533	2.0434	4.3062	2.1051	2.1051	3.9184	3.9184
O5	1.4307	2.1012	2.1012	2.2637		3.5533	1.4333	4.3062	2.0434	3.9184	3.9184	2.1051	2.1051
C6	2.3371	2.6100	2.6100	1.4333	3.5533		4.6702	1.0912	5.5528	1.0949	1.0949	4.8716	4.8716
C7	2.3371	2.6100	2.6100	3.5533	1.4333	4.6702		5.5528	1.0912	4.8716	4.8716	1.0949	1.0949
H8	3.2716	3.6009	3.6009	2.0434	4.3062	1.0912	5.5528		6.3472	1.7746	1.7746	5.8116	5.8116
H9	3.2716	3.6009	3.6009	4.3062	2.0434	5.5528	1.0912	6.3472		5.8116	5.8116	1.7746	1.7746
H10	2.6267	2.4151	3.0001	2.1051	3.9184	1.0949	4.8716	1.7746	5.8116		1.7743	5.1409	4.8250
H11	2.6267	3.0001	2.4151	2.1051	3.9184	1.0949	4.8716	1.7746	5.8116	1.7743		4.8250	5.1409
H12	2.6267	3.0001	2.4151	3.9184	2.1051	4.8716	1.0949	5.8116	1.7746	5.1409	4.8250		1.7743
H13	2.6267	2.4151	3.0001	3.9184	2.1051	4.8716	1.0949	5.8116	1.7746	4.8250	5.1409	1.7743

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	109.379	C1	O5	C7	109.379
H2	C1	H3	107.571	H2	C1	O4	111.185
H2	C1	O5	111.185	H3	C1	O4	111.185
H3	C1	O5	111.185	O4	C1	O5	104.578
O4	C6	H8	107.305	O4	C6	H10	112.054
O4	C6	H11	112.054	O5	C7	H9	107.305
O5	C7	H12	112.054	O5	C7	H13	112.054
H8	C6	H10	108.541	H8	C6	H11	108.541
H9	C7	H12	108.541	H9	C7	H13	108.541
H10	C6	H11	108.236	H12	C7	H13	108.236

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.128
2	H	0.046
3	H	0.046
4	O	-0.235
5	O	-0.235
6	C	-0.066
7	C	-0.066
8	H	0.075
9	H	0.075
10	H	0.058
11	H	0.058
12	H	0.058
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	2.592	2.592
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.336	0.000	0.000
y	0.000	-25.110	0.000
z	0.000	0.000	-30.880

Traceless
	x	y	z
x	-1.341	0.000	0.000
y	0.000	4.998	0.000
z	0.000	0.000	-3.656

Polar
3z²-r²	-7.313
x²-y²	-4.226
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	2.425	0.000	0.000
y	0.000	4.752	0.000
z	0.000	0.000	2.565

<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: HF/STO-3G

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: HF/STO-3G

States and conformations

Conformer 1 (C2)

Conformer 2 (C2V)

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