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 G3B3

	hartrees
Energy at 0K	-269.343559
Energy at 298.15K	-269.336016
HF Energy	-269.552283
Nuclear repulsion energy	197.822501

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 B3LYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	3023	5.36
2	A	3085	2963	75.00
3	A	3022	2902	63.53
4	A	3009	2890	18.31
5	A	1545	1484	5.11
6	A	1528	1468	0.01
7	A	1513	1453	3.75
8	A	1489	1430	0.80
9	A	1351	1297	0.82
10	A	1222	1174	30.19
11	A	1190	1142	12.73
12	A	1152	1106	81.62
13	A	942	904	4.05
14	A	604	580	5.72
15	A	319	306	4.87
16	A	155	149	0.21
17	A	106	102	2.42
18	B	3147	3022	52.77
19	B	3084	2962	8.33
20	B	3070	2949	55.87
21	B	3011	2892	107.82
22	B	1538	1477	5.82
23	B	1515	1455	0.16
24	B	1507	1448	9.15
25	B	1447	1389	24.02
26	B	1264	1214	15.47
27	B	1188	1141	5.28
28	B	1171	1125	174.10
29	B	1083	1040	186.90
30	B	957	919	65.47
31	B	457	439	5.43
32	B	219	210	17.56
33	B	140	135	1.73

Unscaled Zero Point Vibrational Energy (zpe) 25089.4 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 24093.3 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 B3LYP/6-31G*

A	B	C
0.34413	0.10747	0.10100

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.928
H2	-0.720	0.544	1.555
H3	0.720	-0.544	1.555
O4	0.776	0.887	0.166
O5	-0.776	-0.887	0.166
C6	0.000	1.828	-0.565
C7	0.000	-1.828	-0.565
H8	0.704	2.473	-1.095
H9	-0.704	-2.473	-1.095
H10	-0.660	1.334	-1.289
H11	-0.615	2.444	0.109
H12	0.660	-1.334	-1.289
H13	0.615	-2.444	0.109

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.0993	1.0993	1.4037	1.4037	2.3602	2.3602	3.2721	3.2721	2.6701	2.6496	2.6701	2.6496
H2	1.0993		1.8054	2.0704	1.9959	2.5813	3.2622	3.5744	4.0164	2.9523	2.3896	3.6772	3.5780
H3	1.0993	1.8054		1.9959	2.0704	3.2622	2.5813	4.0164	3.5744	3.6772	3.5780	2.9523	2.3896
O4	1.4037	2.0704	1.9959		2.3573	1.4214	2.9169	2.0273	3.8825	2.0919	2.0880	2.6578	3.3353
O5	1.4037	1.9959	2.0704	2.3573		2.9169	1.4214	3.8825	2.0273	2.6578	3.3353	2.0919	2.0880
C6	2.3602	2.5813	3.2622	1.4214	2.9169		3.6555	1.0926	4.3902	1.0966	1.1011	3.3101	4.3678
C7	2.3602	3.2622	2.5813	2.9169	1.4214	3.6555		4.3902	1.0926	3.3101	4.3678	1.0966	1.1011
H8	3.2721	3.5744	4.0164	2.0273	3.8825	1.0926	4.3902		5.1427	1.7876	1.7869	3.8123	5.0628
H9	3.2721	4.0164	3.5744	3.8825	2.0273	4.3902	1.0926	5.1427		3.8123	5.0628	1.7876	1.7869
H10	2.6701	2.9523	3.6772	2.0919	2.6578	1.0966	3.3101	1.7876	3.8123		1.7851	2.9770	4.2251
H11	2.6496	2.3896	3.5780	2.0880	3.3353	1.1011	4.3678	1.7869	5.0628	1.7851		4.2251	5.0397
H12	2.6701	3.6772	2.9523	2.6578	2.0919	3.3101	1.0966	3.8123	1.7876	2.9770	4.2251		1.7851
H13	2.6496	3.5780	2.3896	3.3353	2.0880	4.3678	1.1011	5.0628	1.7869	4.2251	5.0397	1.7851

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	114.116	C1	O5	C7	114.116
H2	C1	H3	109.779	H2	C1	O4	111.062
H2	C1	O5	105.089	H3	C1	O4	105.089
H3	C1	O5	111.062	O4	C1	O5	114.806
O4	C6	H8	106.986	O4	C6	H10	112.117
O4	C6	H11	111.414	O5	C7	H9	106.986
O5	C7	H12	112.117	O5	C7	H13	111.414
H8	C6	H10	109.150	H8	C6	H11	108.771
H9	C7	H12	109.150	H9	C7	H13	108.771
H10	C6	H11	108.333	H12	C7	H13	108.333

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.179
2	H	0.130
3	H	0.130
4	O	-0.455
5	O	-0.455
6	C	-0.208
7	C	-0.208
8	H	0.158
9	H	0.158
10	H	0.153
11	H	0.133
12	H	0.153
13	H	0.133

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	-0.291	0.291
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at G3B3

	hartrees
Energy at 0K	-269.334692
Energy at 298.15K	-269.344477
HF Energy	-269.542452
Nuclear repulsion energy	192.768141

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 B3LYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3149	3024	26.21
2	A₁	2992	2873	63.64
3	A₁	2887	2773	57.06
4	A₁	1581	1519	2.13
5	A₁	1535	1474	2.29
6	A₁	1501	1441	0.34
7	A₁	1279	1228	14.96
8	A₁	1175	1129	5.33
9	A₁	1051	1009	60.06
10	A₁	480	461	1.50
11	A₁	218	210	2.13
12	A₂	3033	2912	0.00
13	A₂	1516	1456	0.00
14	A₂	1263	1213	0.00
15	A₂	1188	1141	0.00
16	A₂	223	214	0.00
17	A₂	80	77	0.00
18	B₁	3033	2913	143.13
19	B₁	2901	2786	142.48
20	B₁	1516	1456	11.39
21	B₁	1210	1162	20.70
22	B₁	1159	1113	6.72
23	B₁	236	227	5.65
24	B₁	84	80	0.85
25	B₂	3148	3023	28.77
26	B₂	2989	2871	67.34
27	B₂	1547	1485	0.24
28	B₂	1517	1457	23.40
29	B₂	1463	1405	100.10
30	B₂	1231	1182	189.58
31	B₂	1174	1127	265.39
32	B₂	1014	974	2.09
33	B₂	428	411	3.33

Unscaled Zero Point Vibrational Energy (zpe) 24899.9 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 23911.4 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 B3LYP/6-31G*

A	B	C
0.81082	0.07717	0.07344

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.315
H2	-0.898	0.000	0.971
H3	0.898	0.000	0.971
O4	0.000	1.114	-0.524
O5	0.000	-1.114	-0.524
C6	0.000	2.330	0.194
C7	0.000	-2.330	0.194
H8	0.000	3.134	-0.546
H9	0.000	-3.134	-0.546
H10	-0.894	2.431	0.831
H11	0.894	2.431	0.831
H12	0.894	-2.431	0.831
H13	-0.894	-2.431	0.831

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.1115	1.1115	1.3953	1.3953	2.3331	2.3331	3.2499	3.2499	2.6406	2.6406	2.6406	2.6406
H2	1.1115		1.7957	2.0694	2.0694	2.6150	2.6150	3.5952	3.5952	2.4348	3.0229	3.0229	2.4348
H3	1.1115	1.7957		2.0694	2.0694	2.6150	2.6150	3.5952	3.5952	3.0229	2.4348	2.4348	3.0229
O4	1.3953	2.0694	2.0694		2.2285	1.4118	3.5182	2.0196	4.2480	2.0901	2.0901	3.8990	3.8990
O5	1.3953	2.0694	2.0694	2.2285		3.5182	1.4118	4.2480	2.0196	3.8990	3.8990	2.0901	2.0901
C6	2.3331	2.6150	2.6150	1.4118	3.5182		4.6598	1.0922	5.5134	1.1022	1.1022	4.8855	4.8855
C7	2.3331	2.6150	2.6150	3.5182	1.4118	4.6598		5.5134	1.0922	4.8855	4.8855	1.1022	1.1022
H8	3.2499	3.5952	3.5952	2.0196	4.2480	1.0922	5.5134		6.2675	1.7854	1.7854	5.8015	5.8015
H9	3.2499	3.5952	3.5952	4.2480	2.0196	5.5134	1.0922	6.2675		5.8015	5.8015	1.7854	1.7854
H10	2.6406	2.4348	3.0229	2.0901	3.8990	1.1022	4.8855	1.7854	5.8015		1.7872	5.1797	4.8616
H11	2.6406	3.0229	2.4348	2.0901	3.8990	1.1022	4.8855	1.7854	5.8015	1.7872		4.8616	5.1797
H12	2.6406	3.0229	2.4348	3.8990	2.0901	4.8855	1.1022	5.8015	1.7854	5.1797	4.8616		1.7872
H13	2.6406	2.4348	3.0229	3.8990	2.0901	4.8855	1.1022	5.8015	1.7854	4.8616	5.1797	1.7872

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	113.200	C1	O5	C7	113.200
H2	C1	H3	107.429	H2	C1	O4	110.798
H2	C1	O5	110.798	H3	C1	O4	110.798
H3	C1	O5	110.798	O4	C1	O5	106.265
O4	C6	H8	106.977	O4	C6	H10	112.152
O4	C6	H11	112.152	O5	C7	H9	106.977
O5	C7	H12	112.152	O5	C7	H13	112.152
H8	C6	H10	108.652	H8	C6	H11	108.652
H9	C7	H12	108.652	H9	C7	H13	108.652
H10	C6	H11	108.152	H12	C7	H13	108.152

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.235
2	H	0.097
3	H	0.097
4	O	-0.445
5	O	-0.445
6	C	-0.203
7	C	-0.203
8	H	0.167
9	H	0.167
10	H	0.133
11	H	0.133
12	H	0.133
13	H	0.133

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	2.367	2.367
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<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: G3B3

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: G3B3

States and conformations

Conformer 1 (C2)

Conformer 2 (C2V)

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