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	-247.149624
Energy at 298.15K	-247.155270
HF Energy	-247.149624
Nuclear repulsion energy	157.442738

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'	3194	3024	13.84
2	A'	3049	2887	43.08
3	A'	3044	2882	20.14
4	A'	2451	2322	0.41
5	A'	1548	1466	4.24
6	A'	1527	1446	7.44
7	A'	1507	1427	0.60
8	A'	1438	1362	44.54
9	A'	1264	1197	96.84
10	A'	1211	1146	83.39
11	A'	1045	990	35.33
12	A'	973	921	8.24
13	A'	560	530	1.53
14	A'	394	373	2.31
15	A'	186	176	2.26
16	A"	3105	2940	42.55
17	A"	3077	2914	31.85
18	A"	1520	1440	8.52
19	A"	1286	1218	3.69
20	A"	1201	1138	3.64
21	A"	1050	994	1.87
22	A"	393	372	1.99
23	A"	242	230	4.62
24	A"	93	88	0.06

Unscaled Zero Point Vibrational Energy (zpe) 17677.7 cm^-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 16740.8 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
0.98897	0.08265	0.07855

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	-2.124	-0.339	0.000
O2	-0.739	-0.600	0.000
C3	0.000	0.587	0.000
C4	1.435	0.259	0.000
N5	2.566	0.030	0.000
H6	-2.628	-1.305	0.000
H7	-2.423	0.227	0.894
H8	-2.423	0.227	-0.894
H9	-0.217	1.200	-0.889
H10	-0.217	1.200	0.889

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4096	2.3173	3.6090	4.7047	1.0902	1.0992	1.0992	2.6064	2.6064
O2	1.4096		1.3987	2.3376	3.3646	2.0164	2.0784	2.0784	2.0742	2.0742
C3	2.3173	1.3987		1.4719	2.6257	3.2388	2.6080	2.6080	1.1010	1.1010
C4	3.6090	2.3376	1.4719		1.1540	4.3538	3.9606	3.9606	2.0988	2.0988
N5	4.7047	3.3646	2.6257	1.1540		5.3631	5.0726	5.0726	3.1472	3.1472
H6	1.0902	2.0164	3.2388	4.3538	5.3631		1.7857	1.7857	3.5886	3.5886
H7	1.0992	2.0784	2.6080	3.9606	5.0726	1.7857		1.7875	2.9984	2.4111
H8	1.0992	2.0784	2.6080	3.9606	5.0726	1.7857	1.7875		2.4111	2.9984
H9	2.6064	2.0742	1.1010	2.0988	3.1472	3.5886	2.9984	2.4111		1.7774
H10	2.6064	2.0742	1.1010	2.0988	3.1472	3.5886	2.4111	2.9984	1.7774

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.209	O2	C1	H6	106.841
O2	C1	H7	111.278	O2	C1	H8	111.278
O2	C3	C4	109.010	O2	C3	H9	111.593
O2	C3	H10	111.593	C3	C4	N5	178.547
C4	C3	H9	108.456	C4	C3	H10	108.456
H6	C1	H7	109.302	H6	C1	H8	109.302
H7	C1	H8	108.797	H9	C3	H10	107.633

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.226
2	O	-0.477
3	C	-0.066
4	C	0.332
5	N	-0.453
6	H	0.197
7	H	0.154
8	H	0.154
9	H	0.193
10	H	0.193

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

	x	y	z	Total
	-4.293	1.837	0.000	4.670
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.447	0.755	0.000
y	0.755	-29.031	0.000
z	0.000	0.000	-29.096

Traceless
	x	y	z
x	-6.383	0.755	0.000
y	0.755	3.240	0.000
z	0.000	0.000	3.143

Polar
3z²-r²	6.286
x²-y²	-6.416
xy	0.755
xz	0.000
yz	0.000

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

	x	y	z
x	7.714	-0.039	0.000
y	-0.039	4.542	0.000
z	0.000	0.000	4.305

<r²> (average value of r²) Å²

<r²>	142.029
(<r²>)^1/2	11.918

Conformer 2 (C1)

Jump to S1C1

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

	hartrees
Energy at 0K	-247.152728
Energy at 298.15K	-247.158455
HF Energy	-247.152728
Nuclear repulsion energy	160.508588

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	3201	3031	15.69
2	A	3170	3002	4.20
3	A	3122	2957	31.99
4	A	3065	2902	25.89
5	A	3054	2893	32.88
6	A	2428	2299	0.13
7	A	1542	1460	9.99
8	A	1527	1446	6.35
9	A	1517	1436	3.32
10	A	1501	1421	1.18
11	A	1411	1336	18.89
12	A	1332	1262	10.17
13	A	1257	1190	104.59
14	A	1210	1146	39.31
15	A	1198	1134	16.32
16	A	1053	997	9.49
17	A	993	940	29.35
18	A	920	871	23.13
19	A	614	582	1.94
20	A	409	387	3.04
21	A	374	355	1.29
22	A	263	249	10.65
23	A	181	171	4.18
24	A	123	116	8.62

Unscaled Zero Point Vibrational Energy (zpe) 17730.5 cm^-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 16790.8 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
0.39712	0.11498	0.09644

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	1.551	-0.769	0.138
O2	1.072	0.424	-0.443
C3	-0.047	0.931	0.208
C4	-1.243	0.062	0.040
N5	-2.152	-0.637	-0.097
H6	2.446	-1.051	-0.418
H7	0.809	-1.576	0.065
H8	1.812	-0.617	1.195
H9	-0.266	1.911	-0.223
H10	0.122	1.054	1.288

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4105	2.3340	2.9159	3.7121	1.0904	1.0984	1.0994	3.2579	2.5860
O2	1.4105		1.3900	2.3917	3.4107	2.0156	2.0797	2.0769	2.0124	2.0725
C3	2.3340	1.3900		1.4871	2.6414	3.2453	2.6527	2.6126	1.0929	1.1009
C4	2.9159	2.3917	1.4871		1.1545	3.8794	2.6253	3.3350	2.1075	2.0989
N5	3.7121	3.4107	2.6414	1.1545		4.6268	3.1104	4.1684	3.1718	3.1541
H6	1.0904	2.0156	3.2453	3.8794	4.6268		1.7850	1.7866	4.0204	3.5692
H7	1.0984	2.0797	2.6527	2.6253	3.1104	1.7850		1.7893	3.6602	2.9809
H8	1.0994	2.0769	2.6126	3.3350	4.1684	1.7866	1.7893		3.5664	2.3779
H9	3.2579	2.0124	1.0929	2.1075	3.1718	4.0204	3.6602	3.5664		1.7805
H10	2.5860	2.0725	1.1009	2.0989	3.1541	3.5692	2.9809	2.3779	1.7805

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.902	O2	C1	H6	106.711
O2	C1	H7	111.376	O2	C1	H8	111.076
O2	C3	C4	112.413	O2	C3	H9	107.684
O2	C3	H10	112.096	C3	C4	N5	178.445
C4	C3	H9	108.581	C4	C3	H10	107.451
H6	C1	H7	109.277	H6	C1	H8	109.346
H7	C1	H8	109.005	H9	C3	H10	108.507

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.246
2	O	-0.469
3	C	-0.090
4	C	0.311
5	N	-0.450
6	H	0.193
7	H	0.178
8	H	0.152
9	H	0.227
10	H	0.194

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

	x	y	z	Total
	2.407	1.197	1.418	3.039
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.845	-5.498	0.632
y	-5.498	-27.656	0.583
z	0.632	0.583	-29.566

Traceless
	x	y	z
x	-7.234	-5.498	0.632
y	-5.498	5.049	0.583
z	0.632	0.583	2.185

Polar
3z²-r²	4.369
x²-y²	-8.189
xy	-5.498
xz	0.632
yz	0.583

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

	x	y	z
x	6.544	0.476	0.188
y	0.476	5.372	0.212
z	0.188	0.212	4.300

<r²> (average value of r²) Å²

<r²>	121.412
(<r²>)^1/2	11.019

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)