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 MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-268.802881
Energy at 298.15K	-268.812571
Nuclear repulsion energy	198.467300

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 MP2=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3254	3056	3.84
2	A	3192	2997	57.50
3	A	3104	2916	45.43
4	A	3098	2910	27.73
5	A	1567	1472	5.35
6	A	1550	1456	0.14
7	A	1537	1443	4.63
8	A	1506	1414	0.40
9	A	1356	1274	0.50
10	A	1236	1160	37.79
11	A	1202	1129	15.08
12	A	1163	1092	74.88
13	A	944	886	2.24
14	A	610	573	6.07
15	A	321	302	5.88
16	A	169	158	0.43
17	A	98	92	2.59
18	B	3253	3056	33.85
19	B	3192	2998	7.30
20	B	3180	2986	41.49
21	B	3099	2911	96.95
22	B	1559	1464	7.12
23	B	1538	1444	3.61
24	B	1518	1425	5.29
25	B	1451	1362	16.98
26	B	1272	1195	15.63
27	B	1201	1128	1.27
28	B	1189	1117	200.33
29	B	1094	1028	136.17
30	B	961	903	77.99
31	B	460	432	5.60
32	B	238	224	21.15
33	B	134	126	3.57

Unscaled Zero Point Vibrational Energy (zpe) 25621.9 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 24064.1 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 MP2=FULL/6-31+G**

A	B	C
0.33521	0.11037	0.10320

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

Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.945
H2	-0.710	0.556	1.561
H3	0.710	-0.556	1.561
O4	0.789	0.873	0.174
O5	-0.789	-0.873	0.174
C6	0.000	1.796	-0.579
C7	0.000	-1.796	-0.579
H8	0.700	2.447	-1.092
H9	-0.700	-2.447	-1.092
H10	-0.627	1.279	-1.304
H11	-0.633	2.389	0.085
H12	0.627	-1.279	-1.304
H13	0.633	-2.389	0.085

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.0922	1.0922	1.4068	1.4068	2.3549	2.3549	3.2594	3.2594	2.6620	2.6163	2.6620	2.6163
H2	1.0922		1.8037	2.0669	1.9932	2.5729	3.2576	3.5497	4.0064	2.9560	2.3542	3.6555	3.5570
H3	1.0922	1.8037		1.9932	2.0669	3.2576	2.5729	4.0064	3.5497	3.6555	3.5570	2.9560	2.3542
O4	1.4068	2.0669	1.9932		2.3530	1.4280	2.8826	2.0211	3.8518	2.0863	2.0802	2.6152	3.2664
O5	1.4068	1.9932	2.0669	2.3530		2.8826	1.4280	3.8518	2.0211	2.6152	3.2664	2.0863	2.0802
C6	2.3549	2.5729	3.2576	1.4280	2.8826		3.5911	1.0849	4.3299	1.0893	1.0927	3.2202	4.2836
C7	2.3549	3.2576	2.5729	2.8826	1.4280	3.5911		4.3299	1.0849	3.2202	4.2836	1.0893	1.0927
H8	3.2594	3.5497	4.0064	2.0211	3.8518	1.0849	4.3299		5.0894	1.7806	1.7797	3.7319	4.9768
H9	3.2594	4.0064	3.5497	3.8518	2.0211	4.3299	1.0849	5.0894		3.7319	4.9768	1.7806	1.7797
H10	2.6620	2.9560	3.6555	2.0863	2.6152	1.0893	3.2202	1.7806	3.7319		1.7784	2.8483	4.1192
H11	2.6163	2.3542	3.5570	2.0802	3.2664	1.0927	4.2836	1.7797	4.9768	1.7784		4.1192	4.9423
H12	2.6620	3.6555	2.9560	2.6152	2.0863	3.2202	1.0893	3.7319	1.7806	2.8483	4.1192		1.7784
H13	2.6163	3.5570	2.3542	3.2664	2.0802	4.2836	1.0927	4.9768	1.7797	4.1192	4.9423	1.7784

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	112.342	C1	O5	C7	112.342
H2	C1	H3	111.327	H2	C1	O4	110.977
H2	C1	O5	105.102	H3	C1	O4	105.102
H3	C1	O5	110.977	O4	C1	O5	113.500
O4	C6	H8	106.283	O4	C6	H10	111.238
O4	C6	H11	110.518	O5	C7	H9	106.283
O5	C7	H12	111.238	O5	C7	H13	110.518
H8	C6	H10	109.963	H8	C6	H11	109.623
H9	C7	H12	109.963	H9	C7	H13	109.623
H10	C6	H11	109.178	H12	C7	H13	109.178

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-268.791266
Energy at 298.15K	-268.800639
Nuclear repulsion energy	192.891522

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 MP2=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3255	3057	16.64
2	A₁	3082	2895	61.34
3	A₁	2988	2806	68.31
4	A₁	1597	1500	1.58
5	A₁	1559	1464	3.39
6	A₁	1514	1422	0.04
7	A₁	1291	1212	14.55
8	A₁	1174	1102	6.37
9	A₁	1054	990	58.78
10	A₁	480	451	2.32
11	A₁	220	206	2.25
12	A₂	3157	2965	0.00
13	A₂	1539	1445	0.00
14	A₂	1270	1193	0.00
15	A₂	1197	1124	0.00
16	A₂	221	208	0.00
17	A₂	59	55	0.00
18	B₁	3157	2965	99.87
19	B₁	3031	2846	105.03
20	B₁	1538	1445	14.04
21	B₁	1216	1142	23.51
22	B₁	1168	1097	4.73
23	B₁	218	204	7.51
24	B₁	81	76	0.34
25	B₂	3255	3057	19.20
26	B₂	3081	2893	64.83
27	B₂	1562	1467	5.40
28	B₂	1526	1433	12.77
29	B₂	1472	1382	80.83
30	B₂	1246	1170	207.36
31	B₂	1182	1110	213.23
32	B₂	1016	954	4.22
33	B₂	434	408	2.84

Unscaled Zero Point Vibrational Energy (zpe) 25417.6 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 23872.2 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 MP2=FULL/6-31+G**

A	B	C
0.79381	0.07761	0.07368

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

Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.305
H2	-0.897	0.000	0.946
H3	0.897	0.000	0.946
O4	0.000	1.116	-0.538
O5	0.000	-1.116	-0.538
C6	0.000	2.324	0.212
C7	0.000	-2.324	0.212
H8	0.000	3.133	-0.510
H9	0.000	-3.133	-0.510
H10	-0.891	2.397	0.842
H11	0.891	2.397	0.842
H12	0.891	-2.397	0.842
H13	-0.891	-2.397	0.842

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.1028	1.1028	1.3989	1.3989	2.3254	2.3254	3.2371	3.2371	2.6133	2.6133	2.6133	2.6133
H2	1.1028		1.7944	2.0626	2.0626	2.5966	2.5966	3.5692	3.5692	2.3996	2.9925	2.9925	2.3996
H3	1.1028	1.7944		2.0626	2.0626	2.5966	2.5966	3.5692	3.5692	2.9925	2.3996	2.3996	2.9925
O4	1.3989	2.0626	2.0626		2.2327	1.4214	3.5208	2.0169	4.2495	2.0830	2.0830	3.8787	3.8787
O5	1.3989	2.0626	2.0626	2.2327		3.5208	1.4214	4.2495	2.0169	3.8787	3.8787	2.0830	2.0830
C6	2.3254	2.5966	2.5966	1.4214	3.5208		4.6470	1.0844	5.5040	1.0934	1.0934	4.8453	4.8453
C7	2.3254	2.5966	2.5966	3.5208	1.4214	4.6470		5.5040	1.0844	4.8453	4.8453	1.0934	1.0934
H8	3.2371	3.5692	3.5692	2.0169	4.2495	1.0844	5.5040		6.2660	1.7778	1.7778	5.7623	5.7623
H9	3.2371	3.5692	3.5692	4.2495	2.0169	5.5040	1.0844	6.2660		5.7623	5.7623	1.7778	1.7778
H10	2.6133	2.3996	2.9925	2.0830	3.8787	1.0934	4.8453	1.7778	5.7623		1.7816	5.1150	4.7947
H11	2.6133	2.9925	2.3996	2.0830	3.8787	1.0934	4.8453	1.7778	5.7623	1.7816		4.7947	5.1150
H12	2.6133	2.9925	2.3996	3.8787	2.0830	4.8453	1.0934	5.7623	1.7778	5.1150	4.7947		1.7816
H13	2.6133	2.3996	2.9925	3.8787	2.0830	4.8453	1.0934	5.7623	1.7778	4.7947	5.1150	1.7816

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	111.075	C1	O5	C7	111.075
H2	C1	H3	108.892	H2	C1	O4	110.513
H2	C1	O5	110.513	H3	C1	O4	110.513
H3	C1	O5	110.513	O4	C1	O5	105.882
O4	C6	H8	106.420	O4	C6	H10	111.186
O4	C6	H11	111.186	O5	C7	H9	106.420
O5	C7	H12	111.186	O5	C7	H13	111.186
H8	C6	H10	109.438	H8	C6	H11	109.438
H9	C7	H12	109.438	H9	C7	H13	109.438
H10	C6	H11	109.120	H12	C7	H13	109.120

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/6-31+G**

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: MP2=FULL/6-31+G**

States and conformations

Conformer 1 (C2)

Conformer 2 (C2V)

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