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/STO-3G

	hartrees
Energy at 0K	-264.790141
Energy at 298.15K	-264.799667
Nuclear repulsion energy	194.324313

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3523	3072	0.15
2	A	3478	3033	11.16
3	A	3319	2894	4.60
4	A	3312	2888	18.59
5	A	1728	1507	1.94
6	A	1701	1483	2.16
7	A	1676	1461	1.21
8	A	1632	1423	7.36
9	A	1426	1243	0.06
10	A	1270	1108	10.96
11	A	1245	1086	6.89
12	A	1228	1070	5.90
13	A	995	867	5.89
14	A	610	532	5.73
15	A	339	295	4.55
16	A	183	159	0.02
17	A	113	98	1.93
18	B	3523	3072	4.47
19	B	3478	3032	7.33
20	B	3430	2991	7.73
21	B	3319	2894	19.47
22	B	1725	1504	3.65
23	B	1701	1483	0.64
24	B	1640	1430	0.73
25	B	1529	1334	83.84
26	B	1335	1164	1.81
27	B	1288	1123	74.70
28	B	1227	1070	2.40
29	B	1148	1001	1.86
30	B	1035	903	10.12
31	B	500	436	2.01
32	B	227	198	7.60
33	B	163	142	3.86

Unscaled Zero Point Vibrational Energy (zpe) 27522.2 cm^-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 23996.6 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/STO-3G

A	B	C
0.31350	0.10735	0.10224

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

Geometric Data calculated at MP2/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.956
H2	-0.697	0.589	1.605
H3	0.697	-0.589	1.605
O4	0.862	0.868	0.160
O5	-0.862	-0.868	0.160
C6	0.000	1.798	-0.572
C7	0.000	-1.798	-0.572
H8	0.663	2.430	-1.195
H9	-0.663	-2.430	-1.195
H10	-0.721	1.274	-1.237
H11	-0.581	2.456	0.112
H12	0.721	-1.274	-1.237
H13	0.581	-2.456	0.112

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.1199	1.1199	1.4596	1.4596	2.3597	2.3597	3.3127	3.3127	2.6374	2.6611	2.6374	2.6611
H2	1.1199		1.8256	2.1440	2.0591	2.5861	3.3051	3.6169	4.1181	2.9240	2.3933	3.6829	3.6242
H3	1.1199	1.8256		2.0591	2.1440	3.3051	2.5861	4.1181	3.6169	3.6829	3.6242	2.9240	2.3933
O4	1.4596	2.1440	2.0591		2.4463	1.4635	2.8956	2.0772	3.8781	2.1499	2.1453	2.5615	3.3364
O5	1.4596	2.0591	2.1440	2.4463		2.8956	1.4635	3.8781	2.0772	2.5615	3.3364	2.1499	2.1453
C6	2.3597	2.5861	3.3051	1.4635	2.8956		3.5950	1.1081	4.3243	1.1119	1.1131	3.2244	4.3470
C7	2.3597	3.3051	2.5861	2.8956	1.4635	3.5950		4.3243	1.1081	3.2244	4.3470	1.1119	1.1131
H8	3.3127	3.6169	4.1181	2.0772	3.8781	1.1081	4.3243		5.0377	1.8041	1.8047	3.7047	5.0584
H9	3.3127	4.1181	3.6169	3.8781	2.0772	4.3243	1.1081	5.0377		3.7047	5.0584	1.8041	1.8047
H10	2.6374	2.9240	3.6829	2.1499	2.5615	1.1119	3.2244	1.8041	3.7047		1.7993	2.9281	4.1747
H11	2.6611	2.3933	3.6242	2.1453	3.3364	1.1131	4.3470	1.8047	5.0584	1.7993		4.1747	5.0471
H12	2.6374	3.6829	2.9240	2.5615	2.1499	3.2244	1.1119	3.7047	1.8041	2.9281	4.1747		1.7993
H13	2.6611	3.6242	2.3933	3.3364	2.1453	4.3470	1.1131	5.0584	1.8047	4.1747	5.0471	1.7993

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	107.653	C1	O5	C7	107.653
H2	C1	H3	109.193	H2	C1	O4	111.757
H2	C1	O5	105.165	H3	C1	O4	105.165
H3	C1	O5	111.757	O4	C1	O5	113.857
O4	C6	H8	106.935	O4	C6	H10	112.468
O4	C6	H11	112.023	O5	C7	H9	106.935
O5	C7	H12	112.468	O5	C7	H13	112.023
H8	C6	H10	108.705	H8	C6	H11	108.678
H9	C7	H12	108.705	H9	C7	H13	108.678
H10	C6	H11	107.930	H12	C7	H13	107.930

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at MP2/STO-3G

	hartrees
Energy at 0K	-264.782966
Energy at 298.15K	-264.792358
Nuclear repulsion energy	188.181851

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3521	3070	4.39
2	A₁	3311	2887	7.14
3	A₁	3237	2822	16.92
4	A₁	1743	1519	1.17
5	A₁	1728	1506	0.13
6	A₁	1643	1432	0.43
7	A₁	1356	1183	0.92
8	A₁	1266	1103	0.50
9	A₁	1081	943	4.32
10	A₁	481	420	0.00
11	A₁	232	202	0.47
12	A₂	3464	3021	0.00
13	A₂	1705	1486	0.00
14	A₂	1315	1146	0.00
15	A₂	1230	1073	0.00
16	A₂	254	221	0.00
17	A₂	118	102	0.00
18	B₁	3465	3021	25.16
19	B₁	3335	2908	39.56
20	B₁	1705	1486	4.60
21	B₁	1235	1077	13.90
22	B₁	1168	1018	12.98
23	B₁	260	226	3.10
24	B₁	106	92	0.11
25	B₂	3521	3070	0.19
26	B₂	3311	2887	17.49
27	B₂	1728	1507	4.54
28	B₂	1647	1436	5.57
29	B₂	1556	1356	130.00
30	B₂	1294	1128	44.02
31	B₂	1268	1105	4.34
32	B₂	1088	948	0.02
33	B₂	496	432	0.75

Unscaled Zero Point Vibrational Energy (zpe) 27430.8 cm^-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 23916.9 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/STO-3G

A	B	C
0.70124	0.07572	0.07118

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

Geometric Data calculated at MP2/STO-3G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.310
H2	-0.906	0.000	0.980
H3	0.906	0.000	0.980
O4	0.000	1.146	-0.593
O5	0.000	-1.146	-0.593
C6	0.000	2.342	0.245
C7	0.000	-2.342	0.245
H8	0.000	3.214	-0.438
H9	0.000	-3.214	-0.438
H10	-0.900	2.403	0.898
H11	0.900	2.403	0.898
H12	0.900	-2.403	0.898
H13	-0.900	-2.403	0.898

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.1271	1.1271	1.4583	1.4583	2.3427	2.3427	3.3001	3.3001	2.6328	2.6328	2.6328	2.6328
H2	1.1271		1.8129	2.1461	2.1461	2.6162	2.6162	3.6280	3.6280	2.4046	3.0075	3.0075	2.4046
H3	1.1271	1.8129		2.1461	2.1461	2.6162	2.6162	3.6280	3.6280	3.0075	2.4046	2.4046	3.0075
O4	1.4583	2.1461	2.1461		2.2913	1.4604	3.5867	2.0744	4.3627	2.1479	2.1479	3.9530	3.9530
O5	1.4583	2.1461	2.1461	2.2913		3.5867	1.4604	4.3627	2.0744	3.9530	3.9530	2.1479	2.1479
C6	2.3427	2.6162	2.6162	1.4604	3.5867		4.6836	1.1081	5.5979	1.1135	1.1135	4.8735	4.8735
C7	2.3427	2.6162	2.6162	3.5867	1.4604	4.6836		5.5979	1.1081	4.8735	4.8735	1.1135	1.1135
H8	3.3001	3.6280	3.6280	2.0744	4.3627	1.1081	5.5979		6.4286	1.8035	1.8035	5.8439	5.8439
H9	3.3001	3.6280	3.6280	4.3627	2.0744	5.5979	1.1081	6.4286		5.8439	5.8439	1.8035	1.8035
H10	2.6328	2.4046	3.0075	2.1479	3.9530	1.1135	4.8735	1.8035	5.8439		1.8001	5.1324	4.8064
H11	2.6328	3.0075	2.4046	2.1479	3.9530	1.1135	4.8735	1.8035	5.8439	1.8001		4.8064	5.1324
H12	2.6328	3.0075	2.4046	3.9530	2.1479	4.8735	1.1135	5.8439	1.8035	5.1324	4.8064		1.8001
H13	2.6328	2.4046	3.0075	3.9530	2.1479	4.8735	1.1135	5.8439	1.8035	4.8064	5.1324	1.8001

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	106.763	C1	O5	C7	106.763
H2	C1	H3	107.074	H2	C1	O4	111.575
H2	C1	O5	111.575	H3	C1	O4	111.575
H3	C1	O5	111.575	O4	C1	O5	103.551
O4	C6	H8	106.928	O4	C6	H10	112.425
O4	C6	H11	112.425	O5	C7	H9	106.928
O5	C7	H12	112.425	O5	C7	H13	112.425
H8	C6	H10	108.539	H8	C6	H11	108.539
H9	C7	H12	108.539	H9	C7	H13	108.539
H10	C6	H11	107.861	H12	C7	H13	107.861

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/STO-3G

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/STO-3G

States and conformations

Conformer 1 (C2)

Conformer 2 (C2V)

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