CCCBDB calculation results Page

using model chemistry: mPW1PW91/6-31G(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 mPW1PW91/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-247.211344
Energy at 298.15K	-247.217040
HF Energy	-247.211344
Nuclear repulsion energy	160.583371

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 mPW1PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3026	15.30
2	A	3124	2982	4.18
3	A	3086	2946	31.46
4	A	3018	2881	36.50
5	A	3015	2878	26.61
6	A	2386	2278	0.24
7	A	1511	1442	9.35
8	A	1492	1424	7.01
9	A	1487	1419	2.93
10	A	1469	1402	4.10
11	A	1393	1329	15.33
12	A	1318	1258	9.21
13	A	1233	1177	73.00
14	A	1191	1137	23.72
15	A	1182	1128	55.84
16	A	1035	988	7.22
17	A	974	930	26.55
18	A	913	871	16.05
19	A	610	582	1.58
20	A	392	375	1.51
21	A	377	360	2.47
22	A	258	246	10.14
23	A	178	170	3.38
24	A	117	112	8.33

Unscaled Zero Point Vibrational Energy (zpe) 17462.2 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 16671.1 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 mPW1PW91/6-31G(2df,p)

A	B	C
0.40730	0.11328	0.09579

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.563	-0.762	0.134
O2	1.075	0.432	-0.432
C3	-0.061	0.920	0.206
C4	-1.241	0.053	0.035
N5	-2.157	-0.635	-0.095
H6	2.463	-1.029	-0.422
H7	0.834	-1.578	0.050
H8	1.822	-0.626	1.193
H9	-0.285	1.898	-0.229
H10	0.099	1.060	1.286

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4094	2.3401	2.9218	3.7300	1.0899	1.0970	1.0987	3.2593	2.6070
O2	1.4094		1.3915	2.3925	3.4207	2.0153	2.0811	2.0779	2.0093	2.0738
C3	2.3401	1.3915		1.4741	2.6273	3.2501	2.6581	2.6284	1.0930	1.1008
C4	2.9218	2.3925	1.4741		1.1533	3.8848	2.6387	3.3435	2.0947	2.0917
N5	3.7300	3.4207	2.6273	1.1533		4.6482	3.1398	4.1822	3.1528	3.1417
H6	1.0899	2.0153	3.2501	3.8848	4.6482		1.7820	1.7832	4.0187	3.5875
H7	1.0970	2.0811	2.6581	2.6387	3.1398	1.7820		1.7852	3.6617	3.0045
H8	1.0987	2.0779	2.6284	3.3435	4.1822	1.7832	1.7852		3.5811	2.4124
H9	3.2593	2.0093	1.0930	2.0947	3.1528	4.0187	3.6617	3.5811		1.7730
H10	2.6070	2.0738	1.1008	2.0917	3.1417	3.5875	3.0045	2.4124	1.7730

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.329	O2	C1	H6	106.781
O2	C1	H7	111.655	O2	C1	H8	111.278
O2	C3	C4	113.178	O2	C3	H9	107.332
O2	C3	H10	112.095	C3	C4	N5	179.416
C4	C3	H9	108.458	C4	C3	H10	107.767
H6	C1	H7	109.147	H6	C1	H8	109.132
H7	C1	H8	108.789	H9	C3	H10	107.834

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.299
2	O	-0.251
3	C	-0.213
4	C	0.266
5	N	-0.324
6	H	0.168
7	H	0.159
8	H	0.137
9	H	0.191
10	H	0.165

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

	x	y	z	Total
	2.575	1.273	1.304	3.155
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.618	-5.301	0.495
y	-5.301	-27.542	0.531
z	0.495	0.531	-29.100

Traceless
	x	y	z
x	-7.297	-5.301	0.495
y	-5.301	4.817	0.531
z	0.495	0.531	2.481

Polar
3z²-r²	4.962
x²-y²	-8.076
xy	-5.301
xz	0.495
yz	0.531

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

	x	y	z
x	7.034	0.376	0.178
y	0.376	5.691	0.192
z	0.178	0.192	4.644

<r²> (average value of r²) Å²

<r²>	121.929
(<r²>)^1/2	11.042

	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 CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)