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 CCD/6-31G*

	hartrees
Energy at 0K	-268.738513
Energy at 298.15K	-268.748218
Nuclear repulsion energy	198.768600

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 CCD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3188	3018	2.88
2	A	3135	2968	63.30
3	A	3062	2898	38.21
4	A	3053	2889	28.71
5	A	1572	1488	2.74
6	A	1561	1478	1.31
7	A	1540	1458	4.01
8	A	1514	1433	1.01
9	A	1368	1295	1.35
10	A	1251	1184	61.30
11	A	1210	1145	22.60
12	A	1186	1122	49.71
13	A	971	919	3.36
14	A	627	594	6.34
15	A	328	310	6.43
16	A	166	157	0.93
17	A	95	90	1.84
18	B	3188	3017	48.69
19	B	3135	2967	9.36
20	B	3116	2949	47.67
21	B	3055	2892	78.27
22	B	1561	1477	5.49
23	B	1541	1458	0.93
24	B	1530	1448	8.23
25	B	1460	1382	21.53
26	B	1291	1222	17.37
27	B	1225	1159	229.72
28	B	1205	1140	16.08
29	B	1124	1064	69.35
30	B	995	942	56.31
31	B	471	446	6.15
32	B	244	231	21.66
33	B	125	118	2.48

Unscaled Zero Point Vibrational Energy (zpe) 25544.9 cm^-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 24178.2 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 CCD/6-31G*

A	B	C
0.33247	0.11183	0.10402

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

Geometric Data calculated at CCD/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.949
H2	-0.711	0.556	1.577
H3	0.711	-0.556	1.577
O4	0.785	0.871	0.180
O5	-0.785	-0.871	0.180
C6	0.000	1.779	-0.585
C7	0.000	-1.779	-0.585
H8	0.702	2.446	-1.091
H9	-0.702	-2.446	-1.091
H10	-0.613	1.254	-1.327
H11	-0.659	2.372	0.066
H12	0.613	-1.254	-1.327
H13	0.659	-2.372	0.066

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.0993	1.0993	1.4021	1.4021	2.3492	2.3492	3.2618	3.2618	2.6702	2.6150	2.6702	2.6150
H2	1.0993		1.8054	2.0706	1.9979	2.5837	3.2604	3.5621	4.0159	2.9883	2.3623	3.6689	3.5678
H3	1.0993	1.8054		1.9979	2.0706	3.2604	2.5837	4.0159	3.5621	3.6689	3.5678	2.9883	2.3623
O4	1.4021	2.0706	1.9979		2.3449	1.4232	2.8678	2.0256	3.8510	2.0908	2.0855	2.6111	3.2471
O5	1.4021	1.9979	2.0706	2.3449		2.8678	1.4232	3.8510	2.0256	2.6111	3.2471	2.0908	2.0855
C6	2.3492	2.5837	3.2604	1.4232	2.8678		3.5576	1.0928	4.3124	1.0961	1.1003	3.1817	4.2526
C7	2.3492	3.2604	2.5837	2.8678	1.4232	3.5576		4.3124	1.0928	3.1817	4.2526	1.0961	1.1003
H8	3.2618	3.5621	4.0159	2.0256	3.8510	1.0928	4.3124		5.0892	1.7903	1.7888	3.7083	4.9547
H9	3.2618	4.0159	3.5621	3.8510	2.0256	4.3124	1.0928	5.0892		3.7083	4.9547	1.7903	1.7888
H10	2.6702	2.9883	3.6689	2.0908	2.6111	1.0961	3.1817	1.7903	3.7083		1.7871	2.7910	4.0870
H11	2.6150	2.3623	3.5678	2.0855	3.2471	1.1003	4.2526	1.7888	4.9547	1.7871		4.0870	4.9230
H12	2.6702	3.6689	2.9883	2.6111	2.0908	3.1817	1.0961	3.7083	1.7903	2.7910	4.0870		1.7871
H13	2.6150	3.5678	2.3623	3.2471	2.0855	4.2526	1.1003	4.9547	1.7888	4.0870	4.9230	1.7871

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	112.500	C1	O5	C7	112.500
H2	C1	H3	110.400	H2	C1	O4	111.162
H2	C1	O5	105.368	H3	C1	O4	105.368
H3	C1	O5	111.162	O4	C1	O5	113.478
O4	C6	H8	106.503	O4	C6	H10	111.519
O4	C6	H11	110.820	O5	C7	H9	106.503
O5	C7	H12	111.519	O5	C7	H13	110.820
H8	C6	H10	109.748	H8	C6	H11	109.306
H9	C7	H12	109.748	H9	C7	H13	109.306
H10	C6	H11	108.903	H12	C7	H13	108.903

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at CCD/6-31G*

	hartrees
Energy at 0K	-268.727392
Energy at 298.15K	-268.736865
Nuclear repulsion energy	192.847831

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 CCD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3190	3019	24.06
2	A₁	3038	2875	46.69
3	A₁	2949	2791	47.47
4	A₁	1612	1526	2.24
5	A₁	1559	1476	1.99
6	A₁	1522	1441	0.30
7	A₁	1311	1241	15.49
8	A₁	1203	1138	8.09
9	A₁	1075	1018	54.82
10	A₁	490	463	1.25
11	A₁	225	213	2.41
12	A₂	3094	2929	0.00
13	A₂	1543	1461	0.00
14	A₂	1291	1222	0.00
15	A₂	1204	1140	0.00
16	A₂	225	213	0.00
17	A₂	83	78	0.00
18	B₁	3095	2929	114.14
19	B₁	2977	2818	112.08
20	B₁	1544	1461	12.14
21	B₁	1228	1163	23.18
22	B₁	1179	1116	4.99
23	B₁	224	212	7.23
24	B₁	88	84	0.56
25	B₂	3190	3019	23.38
26	B₂	3036	2874	49.64
27	B₂	1567	1483	0.37
28	B₂	1540	1458	28.20
29	B₂	1487	1408	94.77
30	B₂	1271	1203	270.19
31	B₂	1203	1139	111.91
32	B₂	1046	990	5.11
33	B₂	447	423	2.67

Unscaled Zero Point Vibrational Energy (zpe) 25368.0 cm^-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 24010.8 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 CCD/6-31G*

A	B	C
0.79946	0.07755	0.07370

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

Geometric Data calculated at CCD/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.312
H2	-0.899	0.000	0.963
H3	0.899	0.000	0.963
O4	0.000	1.113	-0.532
O5	0.000	-1.113	-0.532
C6	0.000	2.324	0.202
C7	0.000	-2.324	0.202
H8	0.000	3.133	-0.532
H9	0.000	-3.133	-0.532
H10	-0.895	2.412	0.837
H11	0.895	2.412	0.837
H12	0.895	-2.412	0.837
H13	-0.895	-2.412	0.837

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.1098	1.1098	1.3966	1.3966	2.3266	2.3266	3.2445	3.2445	2.6261	2.6261	2.6261	2.6261
H2	1.1098		1.7976	2.0688	2.0688	2.6052	2.6052	3.5855	3.5855	2.4155	3.0088	3.0088	2.4155
H3	1.1098	1.7976		2.0688	2.0688	2.6052	2.6052	3.5855	3.5855	3.0088	2.4155	2.4155	3.0088
O4	1.3966	2.0688	2.0688		2.2262	1.4161	3.5147	2.0198	4.2461	2.0888	2.0888	3.8863	3.8863
O5	1.3966	2.0688	2.0688	2.2262		3.5147	1.4161	4.2461	2.0198	3.8863	3.8863	2.0888	2.0888
C6	2.3266	2.6052	2.6052	1.4161	3.5147		4.6481	1.0922	5.5061	1.1010	1.1010	4.8618	4.8618
C7	2.3266	2.6052	2.6052	3.5147	1.4161	4.6481		5.5061	1.0922	4.8618	4.8618	1.1010	1.1010
H8	3.2445	3.5855	3.5855	2.0198	4.2461	1.0922	5.5061		6.2659	1.7873	1.7873	5.7814	5.7814
H9	3.2445	3.5855	3.5855	4.2461	2.0198	5.5061	1.0922	6.2659		5.7814	5.7814	1.7873	1.7873
H10	2.6261	2.4155	3.0088	2.0888	3.8863	1.1010	4.8618	1.7873	5.7814		1.7903	5.1460	4.8245
H11	2.6261	3.0088	2.4155	2.0888	3.8863	1.1010	4.8618	1.7873	5.7814	1.7903		4.8245	5.1460
H12	2.6261	3.0088	2.4155	3.8863	2.0888	4.8618	1.1010	5.7814	1.7873	5.1460	4.8245		1.7903
H13	2.6261	2.4155	3.0088	3.8863	2.0888	4.8618	1.1010	5.7814	1.7873	4.8245	5.1460	1.7903

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	111.625	C1	O5	C7	111.625
H2	C1	H3	108.175	H2	C1	O4	110.747
H2	C1	O5	110.747	H3	C1	O4	110.747
H3	C1	O5	110.747	O4	C1	O5	105.694
O4	C6	H8	106.563	O4	C6	H10	111.559
O4	C6	H11	111.559	O5	C7	H9	106.563
O5	C7	H12	111.559	O5	C7	H13	111.559
H8	C6	H10	109.159	H8	C6	H11	109.159
H9	C7	H12	109.159	H9	C7	H13	109.159
H10	C6	H11	108.780	H12	C7	H13	108.780

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCD/6-31G*

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: CCD/6-31G*

States and conformations

Conformer 1 (C2)

Conformer 2 (C2V)

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