CCCBDB calculation results Page

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (CS)

Jump to S1C2

Vibrational Frequencies calculated at BLYP/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at BLYP/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-247.194407
Energy at 298.15K	-247.199953
HF Energy	-247.194407
Nuclear repulsion energy	158.379594

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 BLYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3057	3041	17.98
2	A	3005	2989	6.49
3	A	2969	2953	35.54
4	A	2912	2896	46.48
5	A	2892	2877	31.64
6	A	2254	2241	0.08
7	A	1468	1460	8.08
8	A	1446	1438	4.53
9	A	1440	1432	1.98
10	A	1424	1416	2.75
11	A	1346	1338	15.87
12	A	1267	1260	5.33
13	A	1173	1166	10.68
14	A	1145	1139	3.36
15	A	1078	1072	123.20
16	A	998	993	8.48
17	A	889	884	28.02
18	A	863	858	14.17
19	A	578	575	1.47
20	A	380	378	1.51
21	A	360	358	1.73
22	A	246	245	8.44
23	A	174	173	3.18
24	A	114	114	7.56

Unscaled Zero Point Vibrational Energy (zpe) 16738.6 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 16646.6 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 BLYP/6-31G(2df,p)

A	B	C
0.39510	0.11022	0.09325

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.595	-0.769	0.139
O2	1.083	0.439	-0.444
C3	-0.075	0.932	0.212
C4	-1.262	0.057	0.041
N5	-2.179	-0.654	-0.100
H6	2.496	-1.027	-0.434
H7	0.867	-1.598	0.068
H8	1.866	-0.620	1.202
H9	-0.291	1.917	-0.233
H10	0.095	1.078	1.299

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4357	2.3850	2.9757	3.7829	1.0982	1.1052	1.1076	3.3028	2.6477
O2	1.4357		1.4193	2.4253	3.4572	2.0362	2.1115	2.1080	2.0289	2.1033
C3	2.3850	1.4193		1.4850	2.6528	3.2963	2.7037	2.6753	1.1015	1.1100
C4	2.9757	2.4253	1.4850		1.1680	3.9401	2.6968	3.4048	2.1160	2.1133
N5	3.7829	3.4572	2.6528	1.1680		4.7015	3.1933	4.2493	3.1917	3.1813
H6	1.0982	2.0362	3.2963	3.9401	4.7015		1.7973	1.7994	4.0589	3.6334
H7	1.1052	2.1115	2.7037	2.6968	3.1933	1.7973		1.8002	3.7127	3.0452
H8	1.1076	2.1080	2.6753	3.4048	4.2493	1.7994	1.8002		3.6257	2.4559
H9	3.3028	2.0289	1.1015	2.1160	3.1917	4.0589	3.7127	3.6257		1.7881
H10	2.6477	2.1033	1.1100	2.1133	3.1813	3.6334	3.0452	2.4559	1.7881

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.314	O2	C1	H6	106.187
O2	C1	H7	111.747	O2	C1	H8	111.310
O2	C3	C4	113.230	O2	C3	H9	106.515
O2	C3	H10	111.946	C3	C4	N5	178.605
C4	C3	H9	108.888	C4	C3	H10	108.182
H6	C1	H7	109.319	H6	C1	H8	109.329
H7	C1	H8	108.886	H9	C3	H10	107.914

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.234
2	O	-0.158
3	C	-0.193
4	C	0.282
5	N	-0.319
6	H	0.128
7	H	0.125
8	H	0.102
9	H	0.145
10	H	0.123

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

	x	y	z	Total
	2.513	1.245	1.245	3.068
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.717	-5.246	0.425
y	-5.246	-28.004	0.482
z	0.425	0.482	-29.397

Traceless
	x	y	z
x	-7.017	-5.246	0.425
y	-5.246	4.553	0.482
z	0.425	0.482	2.464

Polar
3z²-r²	4.928
x²-y²	-7.713
xy	-5.246
xz	0.425
yz	0.482

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

	x	y	z
x	7.443	0.351	0.185
y	0.351	5.954	0.203
z	0.185	0.203	4.784

<r²> (average value of r²) Å²

<r²>	124.977
(<r²>)^1/2	11.179

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All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)