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 MP2/3-21G*

	hartrees
Energy at 0K	-266.983341
Energy at 298.15K	-266.992958
Nuclear repulsion energy	194.404331

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3196	3040	3.31
2	A	3143	2990	52.36
3	A	3066	2916	31.03
4	A	3060	2911	34.47
5	A	1625	1546	3.28
6	A	1592	1514	1.33
7	A	1580	1503	4.96
8	A	1510	1436	0.50
9	A	1348	1282	0.43
10	A	1197	1138	5.78
11	A	1185	1127	8.41
12	A	1086	1034	80.70
13	A	886	843	6.11
14	A	584	555	6.44
15	A	306	291	7.51
16	A	155	148	0.00
17	A	129	123	3.13
18	B	3196	3040	37.53
19	B	3142	2989	7.89
20	B	3126	2974	44.17
21	B	3062	2913	77.29
22	B	1620	1541	6.99
23	B	1585	1508	1.01
24	B	1533	1459	3.10
25	B	1447	1377	24.50
26	B	1243	1183	2.56
27	B	1185	1127	2.36
28	B	1141	1086	76.28
29	B	1040	990	171.42
30	B	890	847	37.90
31	B	439	418	6.97
32	B	219	209	32.04
33	B	156	148	1.21

Unscaled Zero Point Vibrational Energy (zpe) 25335.6 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 24101.8 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 MP2/3-21G*

A	B	C
0.30799	0.10817	0.10084

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

Geometric Data calculated at MP2/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.988
H2	-0.708	0.564	1.607
H3	0.708	-0.564	1.607
O4	0.835	0.876	0.188
O5	-0.835	-0.876	0.188
C6	0.000	1.802	-0.609
C7	0.000	-1.802	-0.609
H8	0.691	2.349	-1.251
H9	-0.691	-2.349	-1.251
H10	-0.725	1.245	-1.208
H11	-0.539	2.502	0.042
H12	0.725	-1.245	-1.208
H13	0.539	-2.502	0.042

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.0958	1.0958	1.4509	1.4509	2.4079	2.4079	3.3181	3.3181	2.6267	2.7289	2.6267	2.7289
H2	1.0958		1.8096	2.1191	2.0252	2.6351	3.3173	3.6484	4.0803	2.8958	2.4968	3.6394	3.6607
H3	1.0958	1.8096		2.0252	2.1191	3.3173	2.6351	4.0803	3.6484	3.6394	3.6607	2.8958	2.4968
O4	1.4509	2.1191	2.0252		2.4198	1.4794	2.9156	2.0641	3.8464	2.1254	2.1338	2.5409	3.3942
O5	1.4509	2.0252	2.1191	2.4198		2.9156	1.4794	3.8464	2.0641	2.5409	3.3942	2.1254	2.1338
C6	2.4079	2.6351	3.3173	1.4794	2.9156		3.6032	1.0904	4.2560	1.0931	1.0982	3.1881	4.3862
C7	2.4079	3.3173	2.6351	2.9156	1.4794	3.6032		4.2560	1.0904	3.1881	4.3862	1.0931	1.0982
H8	3.3181	3.6484	4.0803	2.0641	3.8464	1.0904	4.2560		4.8961	1.7962	1.7917	3.5936	5.0228
H9	3.3181	4.0803	3.6484	3.8464	2.0641	4.2560	1.0904	4.8961		3.5936	5.0228	1.7962	1.7917
H10	2.6267	2.8958	3.6394	2.1254	2.5409	1.0931	3.1881	1.7962	3.5936		1.7833	2.8811	4.1475
H11	2.7289	2.4968	3.6607	2.1338	3.3942	1.0982	4.3862	1.7917	5.0228	1.7833		4.1475	5.1194
H12	2.6267	3.6394	2.8958	2.5409	2.1254	3.1881	1.0931	3.5936	1.7962	2.8811	4.1475		1.7833
H13	2.7289	3.6607	2.4968	3.3942	2.1338	4.3862	1.0982	5.0228	1.7917	4.1475	5.1194	1.7833

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	110.515	C1	O5	C7	110.515
H2	C1	H3	111.319	H2	C1	O4	111.872
H2	C1	O5	104.487	H3	C1	O4	104.487
H3	C1	O5	111.872	O4	C1	O5	113.001
O4	C6	H8	105.883	O4	C6	H10	110.523
O4	C6	H11	110.887	O5	C7	H9	105.883
O5	C7	H12	110.523	O5	C7	H13	110.887
H8	C6	H10	110.693	H8	C6	H11	109.901
H9	C7	H12	110.693	H9	C7	H13	109.901
H10	C6	H11	108.935	H12	C7	H13	108.935

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-266.966939
Energy at 298.15K	-266.976303
Nuclear repulsion energy	187.968795

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3191	3035	22.64
2	A₁	3042	2894	37.03
3	A₁	2942	2799	45.71
4	A₁	1651	1570	4.09
5	A₁	1613	1535	0.70
6	A₁	1534	1460	1.75
7	A₁	1242	1181	1.39
8	A₁	1103	1049	0.32
9	A₁	952	906	36.49
10	A₁	453	431	0.47
11	A₁	206	196	2.83
12	A₂	3089	2939	0.00
13	A₂	1592	1514	0.00
14	A₂	1267	1205	0.00
15	A₂	1188	1131	0.00
16	A₂	228	217	0.00
17	A₂	90	86	0.00
18	B₁	3090	2939	119.58
19	B₁	2960	2816	128.89
20	B₁	1592	1514	13.23
21	B₁	1210	1151	14.91
22	B₁	1163	1107	5.98
23	B₁	253	241	7.79
24	B₁	80	76	0.97
25	B₂	3191	3035	18.17
26	B₂	3041	2893	37.63
27	B₂	1618	1539	7.97
28	B₂	1557	1481	8.35
29	B₂	1479	1407	116.08
30	B₂	1206	1147	64.56
31	B₂	1115	1060	243.07
32	B₂	936	891	4.08
33	B₂	409	389	4.26

Unscaled Zero Point Vibrational Energy (zpe) 25139.4 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 23915.1 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 MP2/3-21G*

A	B	C
0.75560	0.07345	0.06961

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

Geometric Data calculated at MP2/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.324
H2	-0.894	0.000	0.978
H3	0.894	0.000	0.978
O4	0.000	1.144	-0.556
O5	0.000	-1.144	-0.556
C6	0.000	2.393	0.219
C7	0.000	-2.393	0.219
H8	0.000	3.195	-0.520
H9	0.000	-3.195	-0.520
H10	-0.892	2.479	0.854
H11	0.892	2.479	0.854
H12	0.892	-2.479	0.854
H13	-0.892	-2.479	0.854

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.1072	1.1072	1.4436	1.4436	2.3957	2.3957	3.3047	3.3047	2.6878	2.6878	2.6878	2.6878
H2	1.1072		1.7877	2.1122	2.1122	2.6652	2.6652	3.6401	3.6401	2.4823	3.0582	3.0582	2.4823
H3	1.1072	1.7877		2.1122	2.1122	2.6652	2.6652	3.6401	3.6401	3.0582	2.4823	2.4823	3.0582
O4	1.4436	2.1122	2.1122		2.2874	1.4705	3.6210	2.0516	4.3389	2.1379	2.1379	3.9891	3.9891
O5	1.4436	2.1122	2.1122	2.2874		3.6210	1.4705	4.3389	2.0516	3.9891	3.9891	2.1379	2.1379
C6	2.3957	2.6652	2.6652	1.4705	3.6210		4.7867	1.0900	5.6369	1.0990	1.0990	4.9943	4.9943
C7	2.3957	2.6652	2.6652	3.6210	1.4705	4.7867		5.6369	1.0900	4.9943	4.9943	1.0990	1.0990
H8	3.3047	3.6401	3.6401	2.0516	4.3389	1.0900	5.6369		6.3900	1.7881	1.7881	5.9061	5.9061
H9	3.3047	3.6401	3.6401	4.3389	2.0516	5.6369	1.0900	6.3900		5.9061	5.9061	1.7881	1.7881
H10	2.6878	2.4823	3.0582	2.1379	3.9891	1.0990	4.9943	1.7881	5.9061		1.7849	5.2700	4.9585
H11	2.6878	3.0582	2.4823	2.1379	3.9891	1.0990	4.9943	1.7881	5.9061	1.7849		4.9585	5.2700
H12	2.6878	3.0582	2.4823	3.9891	2.1379	4.9943	1.0990	5.9061	1.7881	5.2700	4.9585		1.7849
H13	2.6878	2.4823	3.0582	3.9891	2.1379	4.9943	1.0990	5.9061	1.7881	4.9585	5.2700	1.7849

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	110.585	C1	O5	C7	110.585
H2	C1	H3	107.662	H2	C1	O4	111.108
H2	C1	O5	111.108	H3	C1	O4	111.108
H3	C1	O5	111.108	O4	C1	O5	104.793
O4	C6	H8	105.530	O4	C6	H10	111.796
O4	C6	H11	111.796	O5	C7	H9	105.530
O5	C7	H12	111.796	O5	C7	H13	111.796
H8	C6	H10	109.537	H8	C6	H11	109.537
H9	C7	H12	109.537	H9	C7	H13	109.537
H10	C6	H11	108.590	H12	C7	H13	108.590

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

Conformer 1 (C2)

Conformer 2 (C2V)

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