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 B2PLYP/cc-pVTZ

	hartrees
Energy at 0K	-269.440641
Energy at 298.15K	-269.450287
HF Energy	-269.115236
Nuclear repulsion energy	198.435339

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 B2PLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3153	3025	5.17
2	A	3092	2966	66.66
3	A	3029	2906	59.45
4	A	3019	2896	15.84
5	A	1531	1469	5.61
6	A	1519	1457	0.06
7	A	1501	1440	4.54
8	A	1477	1417	0.02
9	A	1346	1291	0.30
10	A	1221	1171	26.61
11	A	1188	1140	12.06
12	A	1146	1099	81.33
13	A	938	900	3.45
14	A	606	581	5.27
15	A	322	309	4.32
16	A	157	150	0.23
17	A	97	93	2.27
18	B	3153	3025	40.62
19	B	3091	2965	6.39
20	B	3082	2956	44.29
21	B	3020	2897	104.34
22	B	1524	1462	7.86
23	B	1502	1441	2.12
24	B	1492	1431	6.32
25	B	1437	1379	12.07
26	B	1265	1214	16.82
27	B	1187	1139	0.09
28	B	1169	1122	164.72
29	B	1075	1031	192.54
30	B	952	913	68.04
31	B	456	438	4.97
32	B	219	210	15.50
33	B	138	132	2.25

Unscaled Zero Point Vibrational Energy (zpe) 25049.6 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 24032.6 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 B2PLYP/cc-pVTZ

A	B	C
0.34899	0.10761	0.10162

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

Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.924
H2	-0.710	0.551	1.545
H3	0.710	-0.551	1.545
O4	0.779	0.877	0.159
O5	-0.779	-0.877	0.159
C6	0.000	1.821	-0.559
C7	0.000	-1.821	-0.559
H8	0.694	2.463	-1.093
H9	-0.694	-2.463	-1.093
H10	-0.667	1.333	-1.270
H11	-0.599	2.430	0.125
H12	0.667	-1.333	-1.270
H13	0.599	-2.430	0.125

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.0928	1.0928	1.4002	1.4002	2.3487	2.3487	3.2583	3.2583	2.6526	2.6276	2.6526	2.6276
H2	1.0928		1.7985	2.0603	1.9913	2.5581	3.2496	3.5478	4.0056	2.9218	2.3580	3.6568	3.5527
H3	1.0928	1.7985		1.9913	2.0603	3.2496	2.5581	4.0056	3.5478	3.6568	3.5527	2.9218	2.3580
O4	1.4002	2.0603	1.9913		2.3451	1.4189	2.8984	2.0225	3.8586	2.0831	2.0768	2.6340	3.3120
O5	1.4002	1.9913	2.0603	2.3451		2.8984	1.4189	3.8586	2.0225	2.6340	3.3120	2.0831	2.0768
C6	2.3487	2.5581	3.2496	1.4189	2.8984		3.6427	1.0857	4.3729	1.0903	1.0942	3.3019	4.3477
C7	2.3487	3.2496	2.5581	2.8984	1.4189	3.6427		4.3729	1.0857	3.3019	4.3477	1.0903	1.0942
H8	3.2583	3.5478	4.0056	2.0225	3.8586	1.0857	4.3729		5.1176	1.7774	1.7768	3.8004	5.0433
H9	3.2583	4.0056	3.5478	3.8586	2.0225	4.3729	1.0857	5.1176		3.8004	5.0433	1.7774	1.7768
H10	2.6526	2.9218	3.6568	2.0831	2.6340	1.0903	3.3019	1.7774	3.8004		1.7756	2.9817	4.2087
H11	2.6276	2.3580	3.5527	2.0768	3.3120	1.0942	4.3477	1.7768	5.0433	1.7756		4.2087	5.0061
H12	2.6526	3.6568	2.9218	2.6340	2.0831	3.3019	1.0903	3.8004	1.7774	2.9817	4.2087		1.7756
H13	2.6276	3.5527	2.3580	3.3120	2.0768	4.3477	1.0942	5.0433	1.7768	4.2087	5.0061	1.7756

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	112.841	C1	O5	C7	112.841
H2	C1	H3	110.750	H2	C1	O4	110.869
H2	C1	O5	105.360	H3	C1	O4	105.360
H3	C1	O5	110.869	O4	C1	O5	113.739
O4	C6	H8	106.955	O4	C6	H10	111.563
O4	C6	H11	110.799	O5	C7	H9	106.955
O5	C7	H12	111.563	O5	C7	H13	110.799
H8	C6	H10	109.539	H8	C6	H11	109.198
H9	C7	H12	109.539	H9	C7	H13	109.198
H10	C6	H11	108.748	H12	C7	H13	108.748

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.216
2	H	0.062
3	H	0.062
4	O	-0.328
5	O	-0.328
6	C	-0.099
7	C	-0.099
8	H	0.106
9	H	0.106
10	H	0.084
11	H	0.068
12	H	0.084
13	H	0.068

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.970	-0.091	0.000
y	-0.091	7.845	0.000
z	0.000	0.000	6.673

<r²> (average value of r²) Å²

<r²>	132.972
(<r²>)^1/2	11.531

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at B2PLYP/cc-pVTZ

	hartrees
Energy at 0K	-269.431451
Energy at 298.15K	-269.440856
HF Energy	-269.107118
Nuclear repulsion energy	193.412212

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 B2PLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3154	3026	20.21
2	A₁	3003	2881	63.11
3	A₁	2907	2789	62.65
4	A₁	1563	1499	0.28
5	A₁	1521	1459	3.69
6	A₁	1485	1425	0.51
7	A₁	1277	1225	16.35
8	A₁	1164	1117	6.45
9	A₁	1048	1005	55.72
10	A₁	481	461	1.68
11	A₁	217	209	2.00
12	A₂	3050	2926	0.00
13	A₂	1504	1443	0.00
14	A₂	1261	1210	0.00
15	A₂	1186	1138	0.00
16	A₂	214	205	0.00
17	A₂	78	75	0.00
18	B₁	3050	2927	117.34
19	B₁	2930	2811	118.02
20	B₁	1504	1443	13.60
21	B₁	1206	1157	22.03
22	B₁	1158	1111	4.92
23	B₁	219	210	4.99
24	B₁	86	82	0.58
25	B₂	3154	3026	23.98
26	B₂	3001	2879	63.32
27	B₂	1529	1467	1.42
28	B₂	1503	1442	22.40
29	B₂	1450	1391	55.14
30	B₂	1227	1177	166.04
31	B₂	1165	1117	287.31
32	B₂	1011	970	3.05
33	B₂	428	411	3.16

Unscaled Zero Point Vibrational Energy (zpe) 24865.5 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 23855.9 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 B2PLYP/cc-pVTZ

A	B	C
0.80693	0.07783	0.07397

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

Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.310
H2	-0.894	0.000	0.961
H3	0.894	0.000	0.961
O4	0.000	1.110	-0.522
O5	0.000	-1.110	-0.522
C6	0.000	2.320	0.194
C7	0.000	-2.320	0.194
H8	0.000	3.125	-0.534
H9	0.000	-3.125	-0.534
H10	-0.888	2.419	0.828
H11	0.888	2.419	0.828
H12	0.888	-2.419	0.828
H13	-0.888	-2.419	0.828

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.1054	1.1054	1.3879	1.3879	2.3231	2.3231	3.2372	3.2372	2.6285	2.6285	2.6285	2.6285
H2	1.1054		1.7873	2.0571	2.0571	2.6019	2.6019	3.5777	3.5777	2.4227	3.0073	3.0073	2.4227
H3	1.1054	1.7873		2.0571	2.0571	2.6019	2.6019	3.5777	3.5777	3.0073	2.4227	2.4227	3.0073
O4	1.3879	2.0571	2.0571		2.2209	1.4060	3.5047	2.0147	4.2355	2.0797	2.0797	3.8820	3.8820
O5	1.3879	2.0571	2.0571	2.2209		3.5047	1.4060	4.2355	2.0147	3.8820	3.8820	2.0797	2.0797
C6	2.3231	2.6019	2.6019	1.4060	3.5047		4.6404	1.0856	5.4938	1.0956	1.0956	4.8633	4.8633
C7	2.3231	2.6019	2.6019	3.5047	1.4060	4.6404		5.4938	1.0856	4.8633	4.8633	1.0956	1.0956
H8	3.2372	3.5777	3.5777	2.0147	4.2355	1.0856	5.4938		6.2502	1.7729	1.7729	5.7778	5.7778
H9	3.2372	3.5777	3.5777	4.2355	2.0147	5.4938	1.0856	6.2502		5.7778	5.7778	1.7729	1.7729
H10	2.6285	2.4227	3.0073	2.0797	3.8820	1.0956	4.8633	1.7729	5.7778		1.7760	5.1539	4.8382
H11	2.6285	3.0073	2.4227	2.0797	3.8820	1.0956	4.8633	1.7729	5.7778	1.7760		4.8382	5.1539
H12	2.6285	3.0073	2.4227	3.8820	2.0797	4.8633	1.0956	5.7778	1.7729	5.1539	4.8382		1.7760
H13	2.6285	2.4227	3.0073	3.8820	2.0797	4.8633	1.0956	5.7778	1.7729	4.8382	5.1539	1.7760

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	112.502	C1	O5	C7	112.502
H2	C1	H3	107.884	H2	C1	O4	110.676
H2	C1	O5	110.676	H3	C1	O4	110.676
H3	C1	O5	110.676	O4	C1	O5	106.279
O4	C6	H8	107.218	O4	C6	H10	111.875
O4	C6	H11	111.875	O5	C7	H9	107.218
O5	C7	H12	111.875	O5	C7	H13	111.875
H8	C6	H10	108.745	H8	C6	H11	108.745
H9	C7	H12	108.745	H9	C7	H13	108.745
H10	C6	H11	108.297	H12	C7	H13	108.297

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.261
2	H	0.005
3	H	0.005
4	O	-0.282
5	O	-0.282
6	C	-0.096
7	C	-0.096
8	H	0.115
9	H	0.115
10	H	0.064
11	H	0.064
12	H	0.064
13	H	0.064

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	2.521	2.521
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.884	0.000	0.000
y	0.000	-25.143	0.000
z	0.000	0.000	-33.624

Traceless
	x	y	z
x	-2.500	0.000	0.000
y	0.000	7.611	0.000
z	0.000	0.000	-5.111

Polar
3z²-r²	-10.222
x²-y²	-6.740
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	6.120	0.000	0.000
y	0.000	8.829	0.000
z	0.000	0.000	6.145

<r²> (average value of r²) Å²

<r²>	161.456
(<r²>)^1/2	12.707

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2V)

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2V)

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