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	-247.154941
Energy at 298.15K	-247.160588
HF Energy	-247.154941
Nuclear repulsion energy	157.436429

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'	3179	3021	14.52
2	A'	3035	2884	41.11
3	A'	3030	2879	24.37
4	A'	2451	2329	0.44
5	A'	1533	1457	4.43
6	A'	1511	1436	7.45
7	A'	1494	1420	0.81
8	A'	1426	1355	43.17
9	A'	1259	1197	105.28
10	A'	1206	1147	75.40
11	A'	1043	991	35.09
12	A'	970	922	7.89
13	A'	559	531	1.51
14	A'	393	374	2.29
15	A'	185	176	2.27
16	A"	3092	2939	43.83
17	A"	3065	2913	32.31
18	A"	1505	1431	8.61
19	A"	1276	1212	3.70
20	A"	1194	1135	3.46
21	A"	1042	990	1.81
22	A"	392	372	1.93
23	A"	240	228	4.48
24	A"	93	88	0.06

Unscaled Zero Point Vibrational Energy (zpe) 17586.6 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 16714.3 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
0.98977	0.08263	0.07854

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	-2.125	-0.341	0.000
O2	-0.739	-0.601	0.000
C3	0.000	0.587	0.000
C4	1.434	0.260	0.000
N5	2.566	0.033	0.000
H6	-2.629	-1.306	0.000
H7	-2.425	0.225	0.893
H8	-2.425	0.225	-0.893
H9	-0.216	1.200	-0.889
H10	-0.216	1.200	0.889

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4099	2.3181	3.6092	4.7052	1.0898	1.0990	1.0990	2.6091	2.6091
O2	1.4099		1.3988	2.3374	3.3649	2.0177	2.0793	2.0793	2.0754	2.0754
C3	2.3181	1.3988		1.4713	2.6251	3.2399	2.6096	2.6096	1.1010	1.1010
C4	3.6092	2.3374	1.4713		1.1540	4.3549	3.9618	3.9618	2.0969	2.0969
N5	4.7052	3.3649	2.6251	1.1540		5.3648	5.0740	5.0740	3.1448	3.1448
H6	1.0898	2.0177	3.2399	4.3549	5.3648		1.7844	1.7844	3.5914	3.5914
H7	1.0990	2.0793	2.6096	3.9618	5.0740	1.7844		1.7862	3.0013	2.4153
H8	1.0990	2.0793	2.6096	3.9618	5.0740	1.7844	1.7862		2.4153	3.0013
H9	2.6091	2.0754	1.1010	2.0969	3.1448	3.5914	3.0013	2.4153		1.7771
H10	2.6091	2.0754	1.1010	2.0969	3.1448	3.5914	2.4153	3.0013	1.7771

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.240	O2	C1	H6	106.942
O2	C1	H7	111.340	O2	C1	H8	111.340
O2	C3	C4	109.029	O2	C3	H9	111.694
O2	C3	H10	111.694	C3	C4	N5	178.493
C4	C3	H9	108.349	C4	C3	H10	108.349
H6	C1	H7	109.228	H6	C1	H8	109.228
H7	C1	H8	108.715	H9	C3	H10	107.616

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.102
2	O	-0.492
3	C	0.038
4	C	0.312
5	N	-0.453
6	H	0.156
7	H	0.116
8	H	0.116
9	H	0.155
10	H	0.155

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

	x	y	z	Total
	-4.310	1.833	0.000	4.683
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.436	0.749	0.000
y	0.749	-29.016	0.000
z	0.000	0.000	-29.080

Traceless
	x	y	z
x	-6.388	0.749	0.000
y	0.749	3.242	0.000
z	0.000	0.000	3.146

Polar
3z²-r²	6.293
x²-y²	-6.420
xy	0.749
xz	0.000
yz	0.000

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

	x	y	z
x	7.812	-0.029	0.000
y	-0.029	4.599	0.000
z	0.000	0.000	4.365

<r²> (average value of r²) Å²

<r²>	142.049
(<r²>)^1/2	11.918

Conformer 2 (C1)

Jump to S1C1

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

	hartrees
Energy at 0K	-247.158063
Energy at 298.15K	-247.163804
HF Energy	-247.158063
Nuclear repulsion energy	160.527226

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	3188	3030	16.15
2	A	3157	3000	4.33
3	A	3110	2955	32.38
4	A	3053	2901	26.64
5	A	3039	2888	34.27
6	A	2428	2307	0.13
7	A	1527	1451	9.96
8	A	1512	1437	5.78
9	A	1504	1429	3.91
10	A	1486	1413	1.66
11	A	1399	1330	17.93
12	A	1324	1258	10.38
13	A	1253	1190	110.90
14	A	1204	1145	34.12
15	A	1192	1133	14.67
16	A	1045	993	10.41
17	A	990	941	27.97
18	A	918	873	22.61
19	A	614	584	1.96
20	A	407	387	3.13
21	A	374	355	1.23
22	A	263	250	10.40
23	A	184	175	4.38
24	A	125	118	8.75

Unscaled Zero Point Vibrational Energy (zpe) 17646.9 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 16771.6 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
0.39653	0.11515	0.09650

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	1.533	-0.783	0.135
O2	1.084	0.433	-0.431
C3	-0.050	0.940	0.206
C4	-1.235	0.064	0.033
N5	-2.141	-0.640	-0.096
H6	2.434	-1.069	-0.406
H7	0.779	-1.573	0.030
H8	1.772	-0.656	1.200
H9	-0.268	1.914	-0.237
H10	0.112	1.075	1.286

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4143	2.3403	2.8961	3.6837	1.0895	1.0972	1.0987	3.2645	2.6070
O2	1.4143		1.3954	2.3931	3.4150	2.0190	2.0808	2.0784	2.0150	2.0749
C3	2.3403	1.3954		1.4836	2.6384	3.2520	2.6521	2.6182	1.0923	1.1004
C4	2.8961	2.3931	1.4836		1.1550	3.8646	2.5956	3.3049	2.1045	2.0984
N5	3.6837	3.4150	2.6384	1.1550		4.6053	3.0680	4.1221	3.1704	3.1502
H6	1.0895	2.0190	3.2520	3.8646	4.6053		1.7845	1.7857	4.0281	3.5850
H7	1.0972	2.0808	2.6521	2.5956	3.0680	1.7845		1.7878	3.6511	3.0061
H8	1.0987	2.0784	2.6182	3.3049	4.1221	1.7857	1.7878		3.5827	2.4006
H9	3.2645	2.0150	1.0923	2.1045	3.1704	4.0281	3.6511	3.5827		1.7797
H10	2.6070	2.0749	1.1004	2.0984	3.1502	3.5850	3.0061	2.4006	1.7797

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.807	O2	C1	H6	106.771
O2	C1	H7	111.270	O2	C1	H8	110.973
O2	C3	C4	112.413	O2	C3	H9	107.570
O2	C3	H10	111.939	C3	C4	N5	178.577
C4	C3	H9	108.623	C4	C3	H10	107.675
H6	C1	H7	109.390	H6	C1	H8	109.386
H7	C1	H8	109.008	H9	C3	H10	108.517

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.121
2	O	-0.483
3	C	0.005
4	C	0.300
5	N	-0.451
6	H	0.152
7	H	0.139
8	H	0.114
9	H	0.187
10	H	0.156

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

	x	y	z	Total
	2.407	1.205	1.416	3.041
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.839	-5.512	0.633
y	-5.512	-27.626	0.590
z	0.633	0.590	-29.552

Traceless
	x	y	z
x	-7.250	-5.512	0.633
y	-5.512	5.070	0.590
z	0.633	0.590	2.180

Polar
3z²-r²	4.360
x²-y²	-8.213
xy	-5.512
xz	0.633
yz	0.590

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

	x	y	z
x	6.616	0.463	0.190
y	0.463	5.450	0.211
z	0.190	0.211	4.357

<r²> (average value of r²) Å²

<r²>	121.334
(<r²>)^1/2	11.015

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)