CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at B2PLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-247.056599
Energy at 298.15K	-247.062110
HF Energy	-246.795176
Nuclear repulsion energy	156.244297

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3175	14.10
2	A'	3014	3014	57.04
3	A'	3007	3007	23.35
4	A'	2282	2282	1.01
5	A'	1493	1493	7.19
6	A'	1480	1480	4.34
7	A'	1459	1459	0.04
8	A'	1394	1394	36.09
9	A'	1215	1215	37.93
10	A'	1144	1144	145.81
11	A'	985	985	28.52
12	A'	951	951	8.40
13	A'	534	534	1.55
14	A'	376	376	1.88
15	A'	176	176	2.56
16	A"	3077	3077	40.03
17	A"	3046	3046	23.37
18	A"	1477	1477	8.37
19	A"	1251	1251	2.93
20	A"	1169	1169	3.30
21	A"	1023	1023	1.56
22	A"	355	355	1.65
23	A"	220	220	3.84
24	A"	86	86	0.02

Unscaled Zero Point Vibrational Energy (zpe) 17194.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17194.9 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/aug-cc-pVDZ

A	B	C
0.97976	0.08135	0.07734

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

Geometric Data calculated at B2PLYP/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.141	-0.360	0.000
O2	-0.739	-0.614	0.000
C3	0.000	0.590	0.000
C4	1.437	0.273	0.000
N5	2.587	0.060	0.000
H6	-2.636	-1.336	0.000
H7	-2.441	0.205	0.899
H8	-2.441	0.205	-0.899
H9	-0.226	1.200	-0.893
H10	-0.226	1.200	0.893

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4250	2.3426	3.6342	4.7466	1.0941	1.1029	1.1029	2.6266	2.6266
O2	1.4250		1.4134	2.3507	3.3937	2.0296	2.0918	2.0918	2.0863	2.0863
C3	2.3426	1.4134		1.4719	2.6405	3.2648	2.6298	2.6298	1.1048	1.1048
C4	3.6342	2.3507	1.4719		1.1689	4.3799	3.9819	3.9819	2.1030	2.1030
N5	4.7466	3.3937	2.6405	1.1689		5.4064	5.1097	5.1097	3.1634	3.1634
H6	1.0941	2.0296	3.2648	4.3799	5.4064		1.7939	1.7939	3.6105	3.6105
H7	1.1029	2.0918	2.6298	3.9819	5.1097	1.7939		1.7973	3.0181	2.4285
H8	1.1029	2.0918	2.6298	3.9819	5.1097	1.7939	1.7973		2.4285	3.0181
H9	2.6266	2.0863	1.1048	2.1030	3.1634	3.6105	3.0181	2.4285		1.7869
H10	2.6266	2.0863	1.1048	2.1030	3.1634	3.6105	2.4285	3.0181	1.7869

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.244	O2	C1	H6	106.616
O2	C1	H7	111.041	O2	C1	H8	111.041
O2	C3	C4	109.099	O2	C3	H9	111.297
O2	C3	H10	111.297	C3	C4	N5	178.066
C4	C3	H9	108.568	C4	C3	H10	108.568
H6	C1	H7	109.482	H6	C1	H8	109.482
H7	C1	H8	109.134	H9	C3	H10	107.934

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.958
2	O	-0.611
3	C	1.066
4	C	-0.190
5	N	-0.212
6	H	-0.352
7	H	-0.143
8	H	-0.143
9	H	-0.187
10	H	-0.187

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

	x	y	z	Total
	-4.482	1.768	0.000	4.818
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.224	0.689	0.000
y	0.689	-30.025	0.000
z	0.000	0.000	-29.806

Traceless
	x	y	z
x	-7.308	0.689	0.000
y	0.689	3.490	0.000
z	0.000	0.000	3.818

Polar
3z²-r²	7.637
x²-y²	-7.199
xy	0.689
xz	0.000
yz	0.000

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

	x	y	z
x	9.522	0.051	0.000
y	0.051	6.077	0.000
z	0.000	0.000	5.687

<r²> (average value of r²) Å²

<r²>	144.613
(<r²>)^1/2	12.026

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-247.058718
Energy at 298.15K	-247.064329
HF Energy	-246.796881
Nuclear repulsion energy	159.113930

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3178	14.87
2	A	3140	3140	3.43
3	A	3096	3096	30.05
4	A	3029	3029	29.42
5	A	3023	3023	38.71
6	A	2264	2264	1.17
7	A	1490	1490	9.78
8	A	1479	1479	8.52
9	A	1467	1467	2.63
10	A	1456	1456	1.55
11	A	1371	1371	15.33
12	A	1301	1301	6.39
13	A	1209	1209	33.50
14	A	1170	1170	5.71
15	A	1140	1140	112.36
16	A	1023	1023	7.66
17	A	935	935	34.39
18	A	897	897	15.11
19	A	589	589	1.59
20	A	388	388	3.01
21	A	347	347	0.94
22	A	249	249	10.50
23	A	173	173	3.64
24	A	113	113	8.57

Unscaled Zero Point Vibrational Energy (zpe) 17262.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17262.1 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 B2PLYP/aug-cc-pVDZ

A	B	C
0.39493	0.11211	0.09438

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

Geometric Data calculated at B2PLYP/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.564	-0.782	0.136
O2	1.090	0.439	-0.435
C3	-0.061	0.938	0.209
C4	-1.245	0.059	0.034
N5	-2.171	-0.644	-0.097
H6	2.480	-1.039	-0.405
H7	0.827	-1.591	0.018
H8	1.793	-0.649	1.207
H9	-0.279	1.915	-0.237
H10	0.106	1.073	1.292

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4293	2.3676	2.9342	3.7447	1.0940	1.1008	1.1024	3.2884	2.6274
O2	1.4293		1.4100	2.4114	3.4520	2.0289	2.0962	2.0909	2.0228	2.0860
C3	2.3676	1.4100		1.4844	2.6541	3.2771	2.6868	2.6361	1.0964	1.1039
C4	2.9342	2.4114	1.4844		1.1698	3.9078	2.6486	3.3322	2.1095	2.1059
N5	3.7447	3.4520	2.6541	1.1698		4.6772	3.1456	4.1723	3.1850	3.1717
H6	1.0940	2.0289	3.2771	3.9078	4.6772		1.7932	1.7946	4.0453	3.6017
H7	1.1008	2.0962	2.6868	2.6486	3.1456	1.7932		1.7984	3.6850	3.0396
H8	1.1024	2.0909	2.6361	3.3322	4.1723	1.7946	1.7984		3.5988	2.4118
H9	3.2884	2.0228	1.0964	2.1095	3.1850	4.0453	3.6850	3.5988		1.7879
H10	2.6274	2.0860	1.1039	2.1059	3.1717	3.6017	3.0396	2.4118	1.7879

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.997	O2	C1	H6	106.285
O2	C1	H7	111.229	O2	C1	H8	110.694
O2	C3	C4	112.816	O2	C3	H9	106.953
O2	C3	H10	111.570	C3	C4	N5	179.291
C4	C3	H9	108.717	C4	C3	H10	107.997
H6	C1	H7	109.573	H6	C1	H8	109.585
H7	C1	H8	109.421	H9	C3	H10	108.687

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.971
2	O	-0.603
3	C	1.045
4	C	-0.047
5	N	-0.258
6	H	-0.343
7	H	-0.167
8	H	-0.153
9	H	-0.294
10	H	-0.150

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

	x	y	z	Total
	2.589	1.273	1.428	3.219
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.264	-5.698	0.664
y	-5.698	-28.715	0.644
z	0.664	0.644	-30.439

Traceless
	x	y	z
x	-7.687	-5.698	0.664
y	-5.698	5.137	0.644
z	0.664	0.644	2.550

Polar
3z²-r²	5.101
x²-y²	-8.549
xy	-5.698
xz	0.664
yz	0.644

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

	x	y	z
x	8.215	0.372	0.145
y	0.372	6.807	0.137
z	0.145	0.137	5.759

<r²> (average value of r²) Å²

<r²>	124.258
(<r²>)^1/2	11.147

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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: B2PLYP/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)