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 MP2/6-311G*

	hartrees
Energy at 0K	-268.815276
Energy at 298.15K	-268.824968
HF Energy	-268.013776
Nuclear repulsion energy	199.251185

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 MP2/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3203	3044	3.55
2	A	3140	2984	66.24
3	A	3062	2910	60.08
4	A	3052	2901	19.19
5	A	1562	1485	5.64
6	A	1545	1468	0.18
7	A	1527	1451	6.07
8	A	1506	1432	0.09
9	A	1368	1300	0.85
10	A	1241	1179	38.99
11	A	1205	1145	13.40
12	A	1171	1112	76.11
13	A	961	914	4.00
14	A	622	591	5.95
15	A	331	314	5.98
16	A	166	158	0.96
17	A	89	84	1.63
18	B	3203	3043	43.87
19	B	3140	2984	8.60
20	B	3128	2973	50.02
21	B	3053	2902	94.04
22	B	1553	1476	9.09
23	B	1529	1453	0.49
24	B	1521	1445	12.96
25	B	1455	1383	15.08
26	B	1278	1214	15.51
27	B	1204	1144	7.47
28	B	1195	1136	192.60
29	B	1105	1050	128.87
30	B	982	933	65.83
31	B	476	452	5.35
32	B	244	232	19.67
33	B	118	112	2.36

Unscaled Zero Point Vibrational Energy (zpe) 25465.9 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 24200.2 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 MP2/6-311G*

A	B	C
0.33855	0.11136	0.10451

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

Geometric Data calculated at MP2/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.929
H2	-0.708	0.561	1.551
H3	0.708	-0.561	1.551
O4	0.792	0.860	0.163
O5	-0.792	-0.860	0.163
C6	0.000	1.784	-0.564
C7	0.000	-1.784	-0.564
H8	0.693	2.427	-1.103
H9	-0.693	-2.427	-1.103
H10	-0.661	1.276	-1.271
H11	-0.608	2.393	0.117
H12	0.661	-1.276	-1.271
H13	0.608	-2.393	0.117

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.0963	1.0963	1.3979	1.3979	2.3258	2.3258	3.2403	3.2403	2.6281	2.5996	2.6281	2.5996
H2	1.0963		1.8058	2.0653	1.9881	2.5428	3.2355	3.5335	3.9964	2.9116	2.3289	3.6348	3.5378
H3	1.0963	1.8058		1.9881	2.0653	3.2355	2.5428	3.9964	3.5335	3.6348	3.5378	2.9116	2.3289
O4	1.3979	2.0653	1.9881		2.3385	1.4173	2.8537	2.0169	3.8224	2.0837	2.0774	2.5761	3.2586
O5	1.3979	1.9881	2.0653	2.3385		2.8537	1.4173	3.8224	2.0169	2.5761	3.2586	2.0837	2.0774
C6	2.3258	2.5428	3.2355	1.4173	2.8537		3.5674	1.0885	4.3013	1.0933	1.0974	3.2096	4.2755
C7	2.3258	3.2355	2.5428	2.8537	1.4173	3.5674		4.3013	1.0885	3.2096	4.2755	1.0933	1.0974
H8	3.2403	3.5335	3.9964	2.0169	3.8224	1.0885	4.3013		5.0479	1.7848	1.7838	3.7072	4.9729
H9	3.2403	3.9964	3.5335	3.8224	2.0169	4.3013	1.0885	5.0479		3.7072	4.9729	1.7848	1.7838
H10	2.6281	2.9116	3.6348	2.0837	2.5761	1.0933	3.2096	1.7848	3.7072		1.7823	2.8746	4.1235
H11	2.5996	2.3289	3.5378	2.0774	3.2586	1.0974	4.2755	1.7838	4.9729	1.7823		4.1235	4.9388
H12	2.6281	3.6348	2.9116	2.5761	2.0837	3.2096	1.0933	3.7072	1.7848	2.8746	4.1235		1.7823
H13	2.5996	3.5378	2.3289	3.2586	2.0774	4.2755	1.0974	4.9729	1.7838	4.1235	4.9388	1.7823

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	111.405	C1	O5	C7	111.405
H2	C1	H3	110.894	H2	C1	O4	111.219
H2	C1	O5	105.061	H3	C1	O4	105.061
H3	C1	O5	111.219	O4	C1	O5	113.521
O4	C6	H8	106.461	O4	C6	H10	111.540
O4	C6	H11	110.759	O5	C7	H9	106.461
O5	C7	H12	111.540	O5	C7	H13	110.759
H8	C6	H10	109.773	H8	C6	H11	109.378
H9	C7	H12	109.773	H9	C7	H13	109.378
H10	C6	H11	108.891	H12	C7	H13	108.891

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at MP2/6-311G*

	hartrees
Energy at 0K	-268.803905
Energy at 298.15K	-268.813392
HF Energy	-268.004808
Nuclear repulsion energy	193.622942

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 MP2/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3203	3044	22.63
2	A₁	3035	2884	57.47
3	A₁	2943	2797	61.04
4	A₁	1594	1515	0.67
5	A₁	1552	1475	4.86
6	A₁	1517	1441	0.26
7	A₁	1298	1233	14.14
8	A₁	1185	1126	6.85
9	A₁	1073	1020	61.23
10	A₁	488	464	1.92
11	A₁	226	215	1.94
12	A₂	3099	2945	0.00
13	A₂	1530	1454	0.00
14	A₂	1286	1222	0.00
15	A₂	1203	1143	0.00
16	A₂	234	223	0.00
17	A₂	80	76	0.00
18	B₁	3099	2945	122.90
19	B₁	2977	2829	129.79
20	B₁	1531	1455	17.84
21	B₁	1223	1162	23.95
22	B₁	1176	1118	7.61
23	B₁	226	214	6.54
24	B₁	84	80	0.31
25	B₂	3203	3044	21.45
26	B₂	3033	2882	58.82
27	B₂	1562	1484	0.73
28	B₂	1530	1454	32.49
29	B₂	1484	1410	70.15
30	B₂	1253	1191	202.41
31	B₂	1189	1130	209.36
32	B₂	1036	984	3.50
33	B₂	447	425	3.14

Unscaled Zero Point Vibrational Energy (zpe) 25299.1 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 24041.7 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 MP2/6-311G*

A	B	C
0.79014	0.07858	0.07453

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

Geometric Data calculated at MP2/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.304
H2	-0.898	0.000	0.955
H3	0.898	0.000	0.955
O4	0.000	1.106	-0.533
O5	0.000	-1.106	-0.533
C6	0.000	2.302	0.205
C7	0.000	-2.302	0.205
H8	0.000	3.115	-0.518
H9	0.000	-3.115	-0.518
H10	-0.892	2.392	0.841
H11	0.892	2.392	0.841
H12	0.892	-2.392	0.841
H13	-0.892	-2.392	0.841

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.1095	1.1095	1.3870	1.3870	2.3045	2.3045	3.2222	3.2222	2.6087	2.6087	2.6087	2.6087
H2	1.1095		1.7968	2.0602	2.0602	2.5827	2.5827	3.5615	3.5615	2.3946	2.9898	2.9898	2.3946
H3	1.1095	1.7968		2.0602	2.0602	2.5827	2.5827	3.5615	3.5615	2.9898	2.3946	2.3946	2.9898
O4	1.3870	2.0602	2.0602		2.2124	1.4056	3.4876	2.0093	4.2217	2.0825	2.0825	3.8627	3.8627
O5	1.3870	2.0602	2.0602	2.2124		3.4876	1.4056	4.2217	2.0093	3.8627	3.8627	2.0825	2.0825
C6	2.3045	2.5827	2.5827	1.4056	3.4876		4.6048	1.0885	5.4660	1.0991	1.0991	4.8204	4.8204
C7	2.3045	2.5827	2.5827	3.4876	1.4056	4.6048		5.4660	1.0885	4.8204	4.8204	1.0991	1.0991
H8	3.2222	3.5615	3.5615	2.0093	4.2217	1.0885	5.4660		6.2310	1.7799	1.7799	5.7424	5.7424
H9	3.2222	3.5615	3.5615	4.2217	2.0093	5.4660	1.0885	6.2310		5.7424	5.7424	1.7799	1.7799
H10	2.6087	2.3946	2.9898	2.0825	3.8627	1.0991	4.8204	1.7799	5.7424		1.7836	5.1055	4.7838
H11	2.6087	2.9898	2.3946	2.0825	3.8627	1.0991	4.8204	1.7799	5.7424	1.7836		4.7838	5.1055
H12	2.6087	2.9898	2.3946	3.8627	2.0825	4.8204	1.0991	5.7424	1.7799	5.1055	4.7838		1.7836
H13	2.6087	2.3946	2.9898	3.8627	2.0825	4.8204	1.0991	5.7424	1.7799	4.7838	5.1055	1.7836

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	111.219	C1	O5	C7	111.219
H2	C1	H3	108.141	H2	C1	O4	110.731
H2	C1	O5	110.731	H3	C1	O4	110.731
H3	C1	O5	110.731	O4	C1	O5	105.793
O4	C6	H8	106.651	O4	C6	H10	111.916
O4	C6	H11	111.916	O5	C7	H9	106.651
O5	C7	H12	111.916	O5	C7	H13	111.916
H8	C6	H10	108.904	H8	C6	H11	108.904
H9	C7	H12	108.904	H9	C7	H13	108.904
H10	C6	H11	108.466	H12	C7	H13	108.466

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

Conformer 1 (C2)

Conformer 2 (C2V)

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