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 M06-2X/6-31G

	hartrees
Energy at 0K	-247.066416
Energy at 298.15K	-247.071974
HF Energy	-247.066416
Nuclear repulsion energy	155.779485

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 M06-2X/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3208	3208	9.45
2	A'	3052	3052	35.75
3	A'	3047	3047	16.66
4	A'	2402	2402	0.24
5	A'	1559	1559	7.20
6	A'	1543	1543	7.96
7	A'	1512	1512	0.67
8	A'	1445	1445	20.24
9	A'	1227	1227	28.30
10	A'	1159	1159	107.51
11	A'	995	995	2.68
12	A'	962	962	32.79
13	A'	558	558	0.52
14	A'	378	378	2.11
15	A'	179	179	1.18
16	A"	3120	3120	42.82
17	A"	3084	3084	25.54
18	A"	1535	1535	13.70
19	A"	1280	1280	2.55
20	A"	1185	1185	2.80
21	A"	1056	1056	2.11
22	A"	383	383	0.41
23	A"	219	219	6.87
24	A"	84	84	0.94

Unscaled Zero Point Vibrational Energy (zpe) 17585.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17585.5 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 M06-2X/6-31G

A	B	C
0.94173	0.08140	0.07712

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

Geometric Data calculated at M06-2X/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.145	-0.442	0.000
O2	-0.714	-0.621	0.000
C3	0.000	0.624	0.000
C4	1.432	0.331	0.000
N5	2.572	0.098	0.000
H6	-2.572	-1.442	0.000
H7	-2.475	0.100	0.894
H8	-2.475	0.100	-0.894
H9	-0.250	1.220	-0.888
H10	-0.250	1.220	0.888

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4423	2.3949	3.6594	4.7478	1.0876	1.0966	1.0966	2.6721	2.6721
O2	1.4423		1.4352	2.3475	3.3638	2.0313	2.1028	2.1028	2.0962	2.0962
C3	2.3949	1.4352		1.4619	2.6254	3.2988	2.6829	2.6829	1.0987	1.0987
C4	3.6594	2.3475	1.4619		1.1636	4.3788	4.0145	4.0145	2.1000	2.1000
N5	4.7478	3.3638	2.6254	1.1636		5.3697	5.1256	5.1256	3.1644	3.1644
H6	1.0876	2.0313	3.2988	4.3788	5.3697		1.7855	1.7855	3.6421	3.6421
H7	1.0966	2.1028	2.6829	4.0145	5.1256	1.7855		1.7887	3.0627	2.4904
H8	1.0966	2.1028	2.6829	4.0145	5.1256	1.7855	1.7887		2.4904	3.0627
H9	2.6721	2.0962	1.0987	2.1000	3.1644	3.6421	3.0627	2.4904		1.7767
H10	2.6721	2.0962	1.0987	2.1000	3.1644	3.6421	2.4904	3.0627	1.7767

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.670	O2	C1	H6	105.969
O2	C1	H7	111.103	O2	C1	H8	111.103
O2	C3	C4	108.252	O2	C3	H9	110.946
O2	C3	H10	110.946	C3	C4	N5	179.960
C4	C3	H9	109.381	C4	C3	H10	109.381
H6	C1	H7	109.662	H6	C1	H8	109.662
H7	C1	H8	109.287	H9	C3	H10	107.916

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.186
2	O	-0.539
3	C	-0.037
4	C	0.121
5	N	-0.251
6	H	0.196
7	H	0.151
8	H	0.151
9	H	0.196
10	H	0.196

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

	x	y	z	Total
	-4.574	2.156	0.000	5.057
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.384	0.802	0.000
y	0.802	-29.312	0.000
z	0.000	0.000	-29.288

Traceless
	x	y	z
x	-6.084	0.802	0.000
y	0.802	3.025	0.000
z	0.000	0.000	3.060

Polar
3z²-r²	6.119
x²-y²	-6.073
xy	0.802
xz	0.000
yz	0.000

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

	x	y	z
x	7.703	0.047	0.000
y	0.047	4.450	0.000
z	0.000	0.000	4.078

<r²> (average value of r²) Å²

<r²>	144.423
(<r²>)^1/2	12.018

Conformer 2 (C1)

Jump to S1C1

Energy calculated at M06-2X/6-31G

	hartrees
Energy at 0K	-247.069884
Energy at 298.15K	-247.075534
HF Energy	-247.069884
Nuclear repulsion energy	158.823612

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 M06-2X/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3215	3215	10.58
2	A	3174	3174	1.67
3	A	3132	3132	31.33
4	A	3064	3064	20.55
5	A	3057	3057	27.72
6	A	2377	2377	0.02
7	A	1553	1553	11.97
8	A	1537	1537	15.31
9	A	1523	1523	4.80
10	A	1509	1509	2.30
11	A	1412	1412	5.38
12	A	1319	1319	4.58
13	A	1221	1221	22.23
14	A	1184	1184	4.67
15	A	1160	1160	88.12
16	A	1049	1049	5.39
17	A	946	946	34.69
18	A	912	912	18.46
19	A	609	609	3.25
20	A	385	385	4.27
21	A	366	366	1.31
22	A	244	244	13.55
23	A	178	178	3.97
24	A	118	118	11.55

Unscaled Zero Point Vibrational Energy (zpe) 17621.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17621.5 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 M06-2X/6-31G

A	B	C
0.37975	0.11414	0.09473

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

Geometric Data calculated at M06-2X/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.560	-0.796	0.138
O2	1.089	0.450	-0.425
C3	-0.089	0.964	0.205
C4	-1.247	0.067	0.038
N5	-2.131	-0.678	-0.099
H6	2.464	-1.048	-0.411
H7	0.817	-1.591	0.011
H8	1.791	-0.679	1.203
H9	-0.293	1.924	-0.269
H10	0.077	1.128	1.278

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4465	2.4124	2.9380	3.7006	1.0874	1.0953	1.0964	3.3165	2.6840
O2	1.4465		1.4314	2.4121	3.4282	2.0339	2.1049	2.1023	2.0268	2.0946
C3	2.4124	1.4314		1.4737	2.6380	3.3085	2.7172	2.6887	1.0903	1.0985
C4	2.9380	2.4121	1.4737		1.1648	3.9008	2.6472	3.3380	2.1099	2.1014
N5	3.7006	3.4282	2.6380	1.1648		4.6209	3.0881	4.1329	3.1905	3.1678
H6	1.0874	2.0339	3.3085	3.9008	4.6209		1.7848	1.7872	4.0570	3.6456
H7	1.0953	2.1049	2.7172	2.6472	3.0881	1.7848		1.7896	3.6966	3.0900
H8	1.0964	2.1023	2.6887	3.3380	4.1329	1.7872	1.7896		3.6451	2.4921
H9	3.3165	2.0268	1.0903	2.1099	3.1905	4.0570	3.6966	3.6451		1.7788
H10	2.6840	2.0946	1.0985	2.1014	3.1678	3.6456	3.0900	2.4921	1.7788

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.913	O2	C1	H6	105.904
O2	C1	H7	111.061	O2	C1	H8	110.776
O2	C3	C4	112.244	O2	C3	H9	106.187
O2	C3	H10	111.090	C3	C4	N5	177.643
C4	C3	H9	109.843	C4	C3	H10	108.686
H6	C1	H7	109.715	H6	C1	H8	109.847
H7	C1	H8	109.481	H9	C3	H10	108.718

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.206
2	O	-0.526
3	C	-0.062
4	C	0.105
5	N	-0.259
6	H	0.194
7	H	0.173
8	H	0.150
9	H	0.235
10	H	0.198

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

	x	y	z	Total
	2.141	1.072	1.731	2.955
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.319	-6.530	0.969
y	-6.530	-27.947	0.755
z	0.969	0.755	-29.947

Traceless
	x	y	z
x	-7.372	-6.530	0.969
y	-6.530	5.186	0.755
z	0.969	0.755	2.186

Polar
3z²-r²	4.372
x²-y²	-8.372
xy	-6.530
xz	0.969
yz	0.755

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

	x	y	z
x	6.399	0.472	0.156
y	0.472	5.315	0.198
z	0.156	0.198	4.114

<r²> (average value of r²) Å²

<r²>	123.437
(<r²>)^1/2	11.110

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: M06-2X/6-31G

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: M06-2X/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)