CCCBDB calculation results Page

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

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

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

	hartrees
Energy at 0K	-246.976198
Energy at 298.15K	-246.981771
HF Energy	-246.976198
Nuclear repulsion energy	159.247283

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3078	3046	14.14
2	A	3022	2991	4.28
3	A	2985	2954	31.21
4	A	2920	2890	41.59
5	A	2903	2873	29.29
6	A	2268	2245	0.07
7	A	1457	1442	8.76
8	A	1433	1419	6.72
9	A	1426	1412	1.53
10	A	1408	1393	5.04
11	A	1333	1319	12.60
12	A	1262	1249	6.18
13	A	1170	1158	23.28
14	A	1141	1129	5.22
15	A	1115	1104	107.33
16	A	991	981	5.59
17	A	923	913	25.57
18	A	881	872	12.25
19	A	586	580	1.62
20	A	380	376	1.60
21	A	361	357	1.61
22	A	248	245	7.97
23	A	175	173	3.49
24	A	117	115	7.58

Unscaled Zero Point Vibrational Energy (zpe) 16790.3 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 16617.4 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 PBEPBE/6-31G(2df,p)

A	B	C
0.39525	0.11253	0.09480

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.560	-0.778	0.137
O2	1.088	0.437	-0.439
C3	-0.061	0.933	0.209
C4	-1.245	0.064	0.039
N5	-2.164	-0.645	-0.100
H6	2.463	-1.056	-0.423
H7	0.812	-1.590	0.051
H8	1.819	-0.644	1.207
H9	-0.277	1.919	-0.234
H10	0.104	1.079	1.299

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4245	2.3573	2.9298	3.7331	1.0992	1.1069	1.1090	3.2840	2.6294
O2	1.4245		1.4089	2.4106	3.4439	2.0305	2.1033	2.1003	2.0254	2.0972
C3	2.3573	1.4089		1.4786	2.6471	3.2754	2.6738	2.6490	1.1030	1.1120
C4	2.9298	2.4106	1.4786		1.1687	3.9014	2.6393	3.3548	2.1107	2.1065
N5	3.7331	3.4439	2.6471	1.1687		4.6566	3.1257	4.1917	3.1867	3.1734
H6	1.0992	2.0305	3.2754	3.9014	4.6566		1.7988	1.8003	4.0499	3.6179
H7	1.1069	2.1033	2.6738	2.6393	3.1257	1.7988		1.8010	3.6852	3.0293
H8	1.1090	2.1003	2.6490	3.3548	4.1917	1.8003	1.8010		3.6114	2.4326
H9	3.2840	2.0254	1.1030	2.1107	3.1867	4.0499	3.6852	3.6114		1.7897
H10	2.6294	2.0972	1.1120	2.1065	3.1734	3.6179	3.0293	2.4326	1.7897

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.595	O2	C1	H6	106.420
O2	C1	H7	111.759	O2	C1	H8	111.384
O2	C3	C4	113.172	O2	C3	H9	106.845
O2	C3	H10	112.063	C3	C4	N5	178.600
C4	C3	H9	108.817	C4	C3	H10	107.973
H6	C1	H7	109.251	H6	C1	H8	109.238
H7	C1	H8	108.730	H9	C3	H10	107.801

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.291
2	O	-0.179
3	C	-0.226
4	C	0.294
5	N	-0.338
6	H	0.152
7	H	0.147
8	H	0.123
9	H	0.172
10	H	0.147

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

	x	y	z	Total
	2.498	1.254	1.221	3.050
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.575	-5.139	0.412
y	-5.139	-27.752	0.480
z	0.412	0.480	-29.284

Traceless
	x	y	z
x	-7.057	-5.139	0.412
y	-5.139	4.677	0.480
z	0.412	0.480	2.380

Polar
3z²-r²	4.760
x²-y²	-7.822
xy	-5.139
xz	0.412
yz	0.480

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

	x	y	z
x	7.410	0.365	0.190
y	0.365	5.964	0.209
z	0.190	0.209	4.799

<r²> (average value of r²) Å²

<r²>	123.158
(<r²>)^1/2	11.098

	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: PBEPBE/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)