CCCBDB calculation results Page

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

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

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

C2V

¹A₁

Conformer 1 (C2)

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Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-269.585542
Energy at 298.15K	-269.595146
HF Energy	-269.585542
Nuclear repulsion energy	198.349778

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3129	3020	6.86
2	A	3064	2957	69.39
3	A	2992	2888	30.37
4	A	2984	2880	50.20
5	A	1528	1475	4.24
6	A	1509	1456	0.26
7	A	1496	1443	3.29
8	A	1467	1416	0.11
9	A	1333	1286	0.37
10	A	1207	1165	19.63
11	A	1179	1138	13.44
12	A	1135	1095	81.46
13	A	935	903	3.07
14	A	596	575	4.67
15	A	307	297	3.65
16	A	159	153	0.02
17	A	106	103	2.06
18	B	3129	3019	48.45
19	B	3063	2955	9.81
20	B	3044	2937	49.41
21	B	2988	2884	109.72
22	B	1521	1468	6.13
23	B	1497	1444	0.62
24	B	1487	1435	5.47
25	B	1425	1375	16.51
26	B	1258	1214	16.54
27	B	1178	1137	0.28
28	B	1150	1109	140.52
29	B	1062	1025	201.69
30	B	948	915	63.16
31	B	436	421	4.09
32	B	214	207	16.10
33	B	149	143	1.52

Unscaled Zero Point Vibrational Energy (zpe) 24836.4 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 23967.1 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 TPSSh/6-31G(2df,p)

A	B	C
0.34105	0.10917	0.10265

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.933
H2	-0.717	0.552	1.557
H3	0.717	-0.552	1.557
O4	0.784	0.873	0.164
O5	-0.784	-0.873	0.164
C6	0.000	1.806	-0.566
C7	0.000	-1.806	-0.566
H8	0.699	2.442	-1.113
H9	-0.699	-2.442	-1.113
H10	-0.671	1.302	-1.272
H11	-0.603	2.429	0.111
H12	0.671	-1.302	-1.272
H13	0.603	-2.429	0.111

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.0992	1.0992	1.4027	1.4027	2.3472	2.3472	3.2616	3.2616	2.6472	2.6347	2.6472	2.6347
H2	1.0992		1.8099	2.0723	1.9941	2.5676	3.2532	3.5643	4.0118	2.9268	2.3719	3.6562	3.5671
H3	1.0992	1.8099		1.9941	2.0723	3.2532	2.5676	4.0118	3.5643	3.6562	3.5671	2.9268	2.3719
O4	1.4027	2.0723	1.9941		2.3459	1.4204	2.8851	2.0247	3.8492	2.0883	2.0855	2.6087	3.3077
O5	1.4027	1.9941	2.0723	2.3459		2.8851	1.4204	3.8492	2.0247	2.6087	3.3077	2.0883	2.0855
C6	2.3472	2.5676	3.2532	1.4204	2.8851		3.6124	1.0919	4.3398	1.0965	1.1006	3.2576	4.3317
C7	2.3472	3.2532	2.5676	2.8851	1.4204	3.6124		4.3398	1.0919	3.2576	4.3317	1.0965	1.1006
H8	3.2616	3.5643	4.0118	2.0247	3.8492	1.0919	4.3398		5.0798	1.7890	1.7878	3.7476	5.0237
H9	3.2616	4.0118	3.5643	3.8492	2.0247	4.3398	1.0919	5.0798		3.7476	5.0237	1.7890	1.7878
H10	2.6472	2.9268	3.6562	2.0883	2.6087	1.0965	3.2576	1.7890	3.7476		1.7855	2.9302	4.1790
H11	2.6347	2.3719	3.5671	2.0855	3.3077	1.1006	4.3317	1.7878	5.0237	1.7855		4.1790	5.0066
H12	2.6472	3.6562	2.9268	2.6087	2.0883	3.2576	1.0965	3.7476	1.7890	2.9302	4.1790		1.7855
H13	2.6347	3.5671	2.3719	3.3077	2.0855	4.3317	1.1006	5.0237	1.7878	4.1790	5.0066	1.7855

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	112.491	C1	O5	C7	112.491
H2	C1	H3	110.839	H2	C1	O4	111.270
H2	C1	O5	105.054	H3	C1	O4	105.054
H3	C1	O5	111.270	O4	C1	O5	113.486
O4	C6	H8	106.666	O4	C6	H10	111.495
O4	C6	H11	110.999	O5	C7	H9	106.666
O5	C7	H12	111.495	O5	C7	H13	110.999
H8	C6	H10	109.677	H8	C6	H11	109.257
H9	C7	H12	109.677	H9	C7	H13	109.257
H10	C6	H11	108.710	H12	C7	H13	108.710

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

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	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: TPSSh/6-31G(2df,p)

States and conformations

Conformer 1 (C2)

Conformer 2 (C2V)

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