CCCBDB calculation results Page

using model chemistry: B3LYP/TZVP

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C2V	¹A₁

State

Conformation

minimum conformation

conformer description

state description

yes

C2V

¹A₁

Conformer 1 (C2)

Jump to S1C2

Vibrational Frequencies calculated at B3LYP/TZVP

Rotational Constants (cm^-1) from geometry optimized at B3LYP/TZVP
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-269.647056
Energy at 298.15K	-269.656402
HF Energy	-269.647056
Nuclear repulsion energy	192.730384

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 B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3130	3022	19.42
2	A₁	2977	2874	68.88
3	A₁	2876	2776	66.70
4	A₁	1550	1496	0.65
5	A₁	1505	1453	4.54
6	A₁	1481	1429	0.02
7	A₁	1263	1219	14.39
8	A₁	1150	1110	4.92
9	A₁	1037	1001	62.89
10	A₁	475	459	2.69
11	A₁	217	210	2.02
12	A₂	3018	2913	0.00
13	A₂	1485	1434	0.00
14	A₂	1247	1204	0.00
15	A₂	1172	1131	0.00
16	A₂	214	206	0.00
17	A₂	69	67	0.00
18	B₁	3018	2914	129.66
19	B₁	2892	2792	125.05
20	B₁	1486	1435	14.83
21	B₁	1192	1151	19.64
22	B₁	1143	1104	6.45
23	B₁	223	215	6.72
24	B₁	79	76	0.69
25	B₂	3130	3022	26.09
26	B₂	2975	2872	64.96
27	B₂	1518	1466	0.01
28	B₂	1491	1439	23.76
29	B₂	1449	1399	65.77
30	B₂	1214	1172	125.49
31	B₂	1146	1107	336.82
32	B₂	990	956	1.82
33	B₂	423	408	3.52

Unscaled Zero Point Vibrational Energy (zpe) 24616.0 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 23764.3 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 B3LYP/TZVP

A	B	C
0.81351	0.07694	0.07324

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.313
H2	-0.898	0.000	0.961
H3	0.898	0.000	0.961
O4	0.000	1.117	-0.524
O5	0.000	-1.117	-0.524
C6	0.000	2.334	0.196
C7	0.000	-2.334	0.196
H8	0.000	3.136	-0.539
H9	0.000	-3.136	-0.539
H10	-0.892	2.431	0.829
H11	0.892	2.431	0.829
H12	0.892	-2.431	0.829
H13	-0.892	-2.431	0.829

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.1076	1.1076	1.3956	1.3956	2.3368	2.3368	3.2499	3.2499	2.6408	2.6408	2.6408	2.6408
H2	1.1076		1.7963	2.0639	2.0639	2.6150	2.6150	3.5906	3.5906	2.4350	3.0221	3.0221	2.4350
H3	1.1076	1.7963		2.0639	2.0639	2.6150	2.6150	3.5906	3.5906	3.0221	2.4350	2.4350	3.0221
O4	1.3956	2.0639	2.0639		2.2333	1.4145	3.5250	2.0197	4.2530	2.0872	2.0872	3.9009	3.9009
O5	1.3956	2.0639	2.0639	2.2333		3.5250	1.4145	4.2530	2.0197	3.9009	3.9009	2.0872	2.0872
C6	2.3368	2.6150	2.6150	1.4145	3.5250		4.6677	1.0881	5.5193	1.0981	1.0981	4.8892	4.8892
C7	2.3368	2.6150	2.6150	3.5250	1.4145	4.6677		5.5193	1.0881	4.8892	4.8892	1.0981	1.0981
H8	3.2499	3.5906	3.5906	2.0197	4.2530	1.0881	5.5193		6.2727	1.7787	1.7787	5.8023	5.8023
H9	3.2499	3.5906	3.5906	4.2530	2.0197	5.5193	1.0881	6.2727		5.8023	5.8023	1.7787	1.7787
H10	2.6408	2.4350	3.0221	2.0872	3.9009	1.0981	4.8892	1.7787	5.8023		1.7837	5.1796	4.8628
H11	2.6408	3.0221	2.4350	2.0872	3.9009	1.0981	4.8892	1.7787	5.8023	1.7837		4.8628	5.1796
H12	2.6408	3.0221	2.4350	3.9009	2.0872	4.8892	1.0981	5.8023	1.7787	5.1796	4.8628		1.7837
H13	2.6408	2.4350	3.0221	3.9009	2.0872	4.8892	1.0981	5.8023	1.7787	4.8628	5.1796	1.7837

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	112.517	C1	O5	C7	112.517
H2	C1	H3	108.368	H2	C1	O4	110.549
H2	C1	O5	110.549	H3	C1	O4	110.549
H3	C1	O5	110.549	O4	C1	O5	106.284
O4	C6	H8	106.892	O4	C6	H10	111.726
O4	C6	H11	111.726	O5	C7	H9	106.892
O5	C7	H12	111.726	O5	C7	H13	111.726
H8	C6	H10	108.901	H8	C6	H11	108.901
H9	C7	H12	108.901	H9	C7	H13	108.901
H10	C6	H11	108.618	H12	C7	H13	108.618

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.067
2	H	0.069
3	H	0.069
4	O	-0.251
5	O	-0.251
6	C	-0.192
7	C	-0.192
8	H	0.139
9	H	0.139
10	H	0.100
11	H	0.100
12	H	0.100
13	H	0.100

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	2.620	2.620
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.231	0.000	0.000
y	0.000	-24.939	0.000
z	0.000	0.000	-34.272

Traceless
	x	y	z
x	-2.626	0.000	0.000
y	0.000	8.312	0.000
z	0.000	0.000	-5.686

Polar
3z²-r²	-11.373
x²-y²	-7.292
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	6.237	0.000	0.000
y	0.000	8.500	0.000
z	0.000	0.000	6.171

<r²> (average value of r²) Å²

<r²>	163.093
(<r²>)^1/2	12.771

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

using model chemistry: B3LYP/TZVP

States and conformations

Conformer 1 (C2)

Conformer 2 (C2V)

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