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=FULLultrafine/6-31G*

	hartrees
Energy at 0K	-269.261642
Energy at 298.15K
HF Energy	-269.010054
Nuclear repulsion energy	198.436214

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=FULLultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3189	3026	4.49
2	A	3129	2968	70.01
3	A	3057	2901	48.98
4	A	3048	2892	27.52
5	A	1567	1486	4.66
6	A	1550	1471	0.01
7	A	1535	1456	3.78
8	A	1507	1430	1.09
9	A	1362	1292	0.88
10	A	1236	1173	33.57
11	A	1203	1141	13.48
12	A	1164	1104	80.82
13	A	951	902	3.63
14	A	612	581	5.76
15	A	323	307	5.45
16	A	161	153	0.42
17	A	100	95	2.17
18	B	3189	3026	49.59
19	B	3127	2967	8.37
20	B	3112	2952	53.39
21	B	3050	2894	98.17
22	B	1559	1479	6.04
23	B	1536	1458	0.89
24	B	1525	1447	6.62
25	B	1457	1382	23.51
26	B	1278	1212	15.23
27	B	1202	1140	8.45
28	B	1188	1127	180.60
29	B	1098	1041	163.04
30	B	968	919	63.41
31	B	463	439	5.55
32	B	231	219	19.05
33	B	136	129	2.20

Unscaled Zero Point Vibrational Energy (zpe) 25406.6 cm^-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 24103.3 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=FULLultrafine/6-31G*

A	B	C
0.33966	0.10952	0.10261

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.936
H2	-0.715	0.550	1.560
H3	0.715	-0.550	1.560
O4	0.782	0.878	0.171
O5	-0.782	-0.878	0.171
C6	0.000	1.805	-0.572
C7	0.000	-1.805	-0.572
H8	0.700	2.454	-1.097
H9	-0.700	-2.454	-1.097
H10	-0.646	1.298	-1.295
H11	-0.626	2.413	0.094
H12	0.646	-1.298	-1.295
H13	0.626	-2.413	0.094

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.0968	1.0968	1.4028	1.4028	2.3517	2.3517	3.2628	3.2628	2.6606	2.6308	2.6606	2.6308
H2	1.0968		1.8032	2.0682	1.9938	2.5753	3.2560	3.5624	4.0108	2.9528	2.3720	3.6632	3.5670
H3	1.0968	1.8032		1.9938	2.0682	3.2560	2.5753	4.0108	3.5624	3.6632	3.5670	2.9528	2.3720
O4	1.4028	2.0682	1.9938		2.3517	1.4217	2.8917	2.0242	3.8612	2.0886	2.0840	2.6276	3.2955
O5	1.4028	1.9938	2.0682	2.3517		2.8917	1.4217	3.8612	2.0242	2.6276	3.2955	2.0886	2.0840
C6	2.3517	2.5753	3.2560	1.4217	2.8917		3.6095	1.0900	4.3478	1.0939	1.0983	3.2507	4.3155
C7	2.3517	3.2560	2.5753	2.8917	1.4217	3.6095		4.3478	1.0900	3.2507	4.3155	1.0939	1.0983
H8	3.2628	3.5624	4.0108	2.0242	3.8612	1.0900	4.3478		5.1039	1.7852	1.7840	3.7576	5.0110
H9	3.2628	4.0108	3.5624	3.8612	2.0242	4.3478	1.0900	5.1039		3.7576	5.0110	1.7852	1.7840
H10	2.6606	2.9528	3.6632	2.0886	2.6276	1.0939	3.2507	1.7852	3.7576		1.7816	2.8994	4.1616
H11	2.6308	2.3720	3.5670	2.0840	3.2955	1.0983	4.3155	1.7840	5.0110	1.7816		4.1616	4.9853
H12	2.6606	3.6632	2.9528	2.6276	2.0886	3.2507	1.0939	3.7576	1.7852	2.8994	4.1616		1.7816
H13	2.6308	3.5670	2.3720	3.2955	2.0840	4.3155	1.0983	5.0110	1.7840	4.1616	4.9853	1.7816

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	112.737	C1	O5	C7	112.737
H2	C1	H3	110.574	H2	C1	O4	111.080
H2	C1	O5	105.154	H3	C1	O4	105.154
H3	C1	O5	111.080	O4	C1	O5	113.907
O4	C6	H8	106.654	O4	C6	H10	111.596
O4	C6	H11	110.934	O5	C7	H9	106.654
O5	C7	H12	111.596	O5	C7	H13	110.934
H8	C6	H10	109.661	H8	C6	H11	109.229
H9	C7	H12	109.661	H9	C7	H13	109.229
H10	C6	H11	108.728	H12	C7	H13	108.728

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/6-31G*

	hartrees
Energy at 0K	-269.250926
Energy at 298.15K
HF Energy	-269.000455
Nuclear repulsion energy	193.047048

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=FULLultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3191	3027	24.79	91.02	0.31	0.47
2	A₁	3031	2876	57.56	216.49	0.03	0.06
3	A₁	2930	2779	56.18	59.93	0.06	0.12
4	A₁	1603	1521	2.51	12.05	0.75	0.86
5	A₁	1557	1477	1.84	18.31	0.75	0.86
6	A₁	1518	1440	0.41	10.82	0.72	0.84
7	A₁	1294	1227	14.81	3.20	0.38	0.55
8	A₁	1184	1123	4.86	2.17	0.16	0.27
9	A₁	1060	1006	59.20	14.68	0.35	0.52
10	A₁	484	459	1.47	4.09	0.37	0.54
11	A₁	221	209	2.21	0.34	0.02	0.05
12	A₂	3081	2923	0.00	21.95	0.75	0.86
13	A₂	1539	1460	0.00	40.14	0.75	0.86
14	A₂	1278	1213	0.00	11.14	0.75	0.86
15	A₂	1201	1140	0.00	14.27	0.75	0.86
16	A₂	225	214	0.00	0.06	0.75	0.86
17	A₂	83	79	0.00	0.24	0.75	0.86
18	B₁	3081	2923	131.65	82.15	0.75	0.86
19	B₁	2951	2800	135.41	41.66	0.75	0.86
20	B₁	1539	1460	11.44	1.16	0.75	0.86
21	B₁	1223	1161	21.39	4.94	0.75	0.86
22	B₁	1174	1113	6.30	0.01	0.75	0.86
23	B₁	233	221	6.09	0.03	0.75	0.86
24	B₁	88	84	0.71	0.02	0.75	0.86
25	B₂	3191	3027	25.84	84.30	0.75	0.86
26	B₂	3029	2874	61.33	2.49	0.75	0.86
27	B₂	1566	1486	1.08	5.64	0.75	0.86
28	B₂	1535	1457	21.22	0.06	0.75	0.86
29	B₂	1479	1403	101.60	14.72	0.75	0.86
30	B₂	1247	1183	198.94	0.97	0.75	0.86
31	B₂	1186	1125	236.84	7.17	0.75	0.86
32	B₂	1024	971	3.29	0.01	0.75	0.86
33	B₂	435	413	3.22	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 25229.8 cm^-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 23935.5 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=FULLultrafine/6-31G*

A	B	C
0.80540	0.07757	0.07375

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.312
H2	-0.896	0.000	0.964
H3	0.896	0.000	0.964
O4	0.000	1.113	-0.529
O5	0.000	-1.113	-0.529
C6	0.000	2.324	0.199
C7	0.000	-2.324	0.199
H8	0.000	3.130	-0.533
H9	0.000	-3.130	-0.533
H10	-0.892	2.416	0.835
H11	0.892	2.416	0.835
H12	0.892	-2.416	0.835
H13	-0.892	-2.416	0.835

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.1084	1.1084	1.3948	1.3948	2.3264	2.3264	3.2420	3.2420	2.6282	2.6282	2.6282	2.6282
H2	1.1084		1.7927	2.0665	2.0665	2.6052	2.6052	3.5834	3.5834	2.4196	3.0088	3.0088	2.4196
H3	1.1084	1.7927		2.0665	2.0665	2.6052	2.6052	3.5834	3.5834	3.0088	2.4196	2.4196	3.0088
O4	1.3948	2.0665	2.0665		2.2258	1.4131	3.5130	2.0171	4.2428	2.0868	2.0868	3.8873	3.8873
O5	1.3948	2.0665	2.0665	2.2258		3.5130	1.4131	4.2428	2.0171	3.8873	3.8873	2.0868	2.0868
C6	2.3264	2.6052	2.6052	1.4131	3.5130		4.6474	1.0895	5.5026	1.0991	1.0991	4.8648	4.8648
C7	2.3264	2.6052	2.6052	3.5130	1.4131	4.6474		5.5026	1.0895	4.8648	4.8648	1.0991	1.0991
H8	3.2420	3.5834	3.5834	2.0171	4.2428	1.0895	5.5026		6.2599	1.7825	1.7825	5.7816	5.7816
H9	3.2420	3.5834	3.5834	4.2428	2.0171	5.5026	1.0895	6.2599		5.7816	5.7816	1.7825	1.7825
H10	2.6282	2.4196	3.0088	2.0868	3.8873	1.0991	4.8648	1.7825	5.7816		1.7840	5.1512	4.8324
H11	2.6282	3.0088	2.4196	2.0868	3.8873	1.0991	4.8648	1.7825	5.7816	1.7840		4.8324	5.1512
H12	2.6282	3.0088	2.4196	3.8873	2.0868	4.8648	1.0991	5.7816	1.7825	5.1512	4.8324		1.7840
H13	2.6282	2.4196	3.0088	3.8873	2.0868	4.8648	1.0991	5.7816	1.7825	4.8324	5.1512	1.7840

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	111.892	C1	O5	C7	111.892
H2	C1	H3	107.934	H2	C1	O4	110.769
H2	C1	O5	110.769	H3	C1	O4	110.769
H3	C1	O5	110.769	O4	C1	O5	105.856
O4	C6	H8	106.700	O4	C6	H10	111.729
O4	C6	H11	111.729	O5	C7	H9	106.700
O5	C7	H12	111.729	O5	C7	H13	111.729
H8	C6	H10	109.062	H8	C6	H11	109.062
H9	C7	H12	109.062	H9	C7	H13	109.062
H10	C6	H11	108.493	H12	C7	H13	108.493

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.243
2	H	0.104
3	H	0.104
4	O	-0.468
5	O	-0.468
6	C	-0.209
7	C	-0.209
8	H	0.175
9	H	0.175
10	H	0.139
11	H	0.139
12	H	0.139
13	H	0.139

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	2.495	2.495
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.942	0.000	0.000
y	0.000	-24.587	0.000
z	0.000	0.000	-33.310

Traceless
	x	y	z
x	-2.993	0.000	0.000
y	0.000	8.040	0.000
z	0.000	0.000	-5.046

Polar
3z²-r²	-10.092
x²-y²	-7.355
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	5.263	0.000	0.000
y	0.000	7.562	0.000
z	0.000	0.000	5.198

<r²> (average value of r²) Å²

<r²>	161.806
(<r²>)^1/2	12.720

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

using model chemistry: B2PLYP=FULLultrafine/6-31G*

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=FULLultrafine/6-31G*

States and conformations

Conformer 1 (C2)

Conformer 2 (C2V)

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