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/6-311G**

	hartrees
Energy at 0K	-247.220936
Energy at 298.15K	-247.226600
HF Energy	-247.220936
Nuclear repulsion energy	157.731201

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3156	11.09
2	A'	3032	3032	25.64
3	A'	3024	3024	34.64
4	A'	2438	2438	0.49
5	A'	1527	1527	7.79
6	A'	1505	1505	9.11
7	A'	1490	1490	0.23
8	A'	1430	1430	34.63
9	A'	1252	1252	80.19
10	A'	1198	1198	100.44
11	A'	1036	1036	36.81
12	A'	969	969	7.27
13	A'	561	561	1.56
14	A'	392	392	2.03
15	A'	185	185	2.16
16	A"	3085	3085	37.68
17	A"	3063	3063	23.75
18	A"	1498	1498	11.03
19	A"	1284	1284	3.79
20	A"	1194	1194	3.03
21	A"	1040	1040	2.09
22	A"	391	391	1.58
23	A"	235	235	4.67
24	A"	97	97	0.05

Unscaled Zero Point Vibrational Energy (zpe) 17540.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17540.6 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/6-311G**

A	B	C
0.99405	0.08292	0.07882

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

Geometric Data calculated at M06-2X/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.122	-0.350	0.000
O2	-0.734	-0.606	0.000
C3	0.000	0.585	0.000
C4	1.432	0.267	0.000
N5	2.558	0.047	0.000
H6	-2.622	-1.316	0.000
H7	-2.420	0.213	0.893
H8	-2.420	0.213	-0.893
H9	-0.218	1.194	-0.888
H10	-0.218	1.194	0.888

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4111	2.3186	3.6074	4.6966	1.0877	1.0970	1.0970	2.6069	2.6069
O2	1.4111		1.3988	2.3357	3.3561	2.0172	2.0764	2.0764	2.0719	2.0719
C3	2.3186	1.3988		1.4673	2.6139	3.2386	2.6066	2.6066	1.0986	1.0986
C4	3.6074	2.3357	1.4673		1.1468	4.3526	3.9554	3.9554	2.0908	2.0908
N5	4.6966	3.3561	2.6139	1.1468		5.3564	5.0606	5.0606	3.1319	3.1319
H6	1.0877	2.0172	3.2386	4.3526	5.3564		1.7817	1.7817	3.5868	3.5868
H7	1.0970	2.0764	2.6066	3.9554	5.0606	1.7817		1.7862	2.9977	2.4109
H8	1.0970	2.0764	2.6066	3.9554	5.0606	1.7817	1.7862		2.4109	2.9977
H9	2.6069	2.0719	1.0986	2.0908	3.1319	3.5868	2.9977	2.4109		1.7769
H10	2.6069	2.0719	1.0986	2.0908	3.1319	3.5868	2.4109	2.9977	1.7769

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.210	O2	C1	H6	106.945
O2	C1	H7	111.142	O2	C1	H8	111.142
O2	C3	C4	109.138	O2	C3	H9	111.552
O2	C3	H10	111.552	C3	C4	N5	178.537
C4	C3	H9	108.279	C4	C3	H10	108.279
H6	C1	H7	109.283	H6	C1	H8	109.283
H7	C1	H8	108.999	H9	C3	H10	107.932

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.188
2	O	-0.355
3	C	0.002
4	C	0.068
5	N	-0.263
6	H	0.156
7	H	0.126
8	H	0.126
9	H	0.164
10	H	0.164

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

	x	y	z	Total
	-4.426	1.857	0.000	4.800
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.935	0.709	0.000
y	0.709	-29.379	0.000
z	0.000	0.000	-29.271

Traceless
	x	y	z
x	-6.610	0.709	0.000
y	0.709	3.223	0.000
z	0.000	0.000	3.386

Polar
3z²-r²	6.773
x²-y²	-6.555
xy	0.709
xz	0.000
yz	0.000

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

	x	y	z
x	8.076	0.004	0.000
y	0.004	4.792	0.000
z	0.000	0.000	4.494

<r²> (average value of r²) Å²

<r²>	141.827
(<r²>)^1/2	11.909

Conformer 2 (C1)

Jump to S1C1

Energy calculated at M06-2X/6-311G**

	hartrees
Energy at 0K	-247.224123
Energy at 298.15K	-247.229892
HF Energy	-247.224123
Nuclear repulsion energy	160.786214

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3173	12.78
2	A	3141	3141	2.26
3	A	3097	3097	26.45
4	A	3044	3044	22.99
5	A	3026	3026	32.18
6	A	2415	2415	0.15
7	A	1519	1519	11.91
8	A	1505	1505	7.12
9	A	1498	1498	5.52
10	A	1481	1481	3.52
11	A	1398	1398	15.48
12	A	1326	1326	9.38
13	A	1246	1246	85.77
14	A	1200	1200	42.01
15	A	1189	1189	27.57
16	A	1044	1044	9.56
17	A	981	981	31.79
18	A	915	915	21.71
19	A	617	617	1.65
20	A	405	405	3.21
21	A	376	376	1.08
22	A	265	265	10.58
23	A	188	188	4.31
24	A	125	125	8.82

Unscaled Zero Point Vibrational Energy (zpe) 17587.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17587.1 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 M06-2X/6-311G**

A	B	C
0.39845	0.11535	0.09672

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

Geometric Data calculated at M06-2X/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.536	-0.780	0.135
O2	1.081	0.435	-0.429
C3	-0.055	0.937	0.206
C4	-1.234	0.059	0.033
N5	-2.136	-0.639	-0.096
H6	2.439	-1.057	-0.404
H7	0.788	-1.573	0.022
H8	1.769	-0.653	1.199
H9	-0.278	1.907	-0.239
H10	0.106	1.073	1.283

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4152	2.3417	2.8963	3.6820	1.0875	1.0954	1.0968	3.2635	2.6073
O2	1.4152		1.3947	2.3911	3.4084	2.0177	2.0788	2.0757	2.0123	2.0716
C3	2.3417	1.3947		1.4807	2.6282	3.2505	2.6537	2.6155	1.0900	1.0983
C4	2.8963	2.3911	1.4807		1.1477	3.8641	2.5986	3.2997	2.0984	2.0950
N5	3.6820	3.4084	2.6282	1.1477		4.6048	3.0719	4.1146	3.1552	3.1404
H6	1.0875	2.0177	3.2505	3.8641	4.6048		1.7816	1.7834	4.0241	3.5813
H7	1.0954	2.0788	2.6537	2.5986	3.0719	1.7816		1.7874	3.6485	3.0094
H8	1.0968	2.0757	2.6155	3.2997	4.1146	1.7834	1.7874		3.5790	2.3982
H9	3.2635	2.0123	1.0900	2.0984	3.1552	4.0241	3.6485	3.5790		1.7777
H10	2.6073	2.0716	1.0983	2.0950	3.1404	3.5813	3.0094	2.3982	1.7777

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.898	O2	C1	H6	106.722
O2	C1	H7	111.156	O2	C1	H8	110.811
O2	C3	C4	112.487	O2	C3	H9	107.535
O2	C3	H10	111.847	C3	C4	N5	178.901
C4	C3	H9	108.475	C4	C3	H10	107.732
H6	C1	H7	109.401	H6	C1	H8	109.461
H7	C1	H8	109.242	H9	C3	H10	108.661

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.194
2	O	-0.350
3	C	-0.038
4	C	0.064
5	N	-0.266
6	H	0.151
7	H	0.147
8	H	0.124
9	H	0.187
10	H	0.174

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

	x	y	z	Total
	2.475	1.217	1.452	3.117
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.282	-5.610	0.701
y	-5.610	-27.958	0.632
z	0.701	0.632	-29.852

Traceless
	x	y	z
x	-7.377	-5.610	0.701
y	-5.610	5.109	0.632
z	0.701	0.632	2.268

Polar
3z²-r²	4.536
x²-y²	-8.324
xy	-5.610
xz	0.701
yz	0.632

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

	x	y	z
x	6.844	0.420	0.170
y	0.420	5.654	0.211
z	0.170	0.211	4.525

<r²> (average value of r²) Å²

<r²>	121.322
(<r²>)^1/2	11.015

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: M06-2X/6-311G**

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/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)