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 wB97X-D/CEP-31G*

	hartrees
Energy at 0K	-45.798278
Energy at 298.15K	-45.803801
HF Energy	-45.798278
Nuclear repulsion energy	84.797459

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 wB97X-D/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	3182	35.20
2	A'	3039	3039	60.72
3	A'	3027	3027	67.31
4	A'	2401	2401	2.98
5	A'	1523	1523	4.76
6	A'	1505	1505	4.85
7	A'	1492	1492	3.89
8	A'	1426	1426	54.35
9	A'	1244	1244	73.99
10	A'	1184	1184	117.65
11	A'	1019	1019	38.97
12	A'	952	952	9.92
13	A'	538	538	1.01
14	A'	383	383	1.61
15	A'	181	181	1.76
16	A"	3088	3088	48.26
17	A"	3074	3074	75.15
18	A"	1502	1502	10.10
19	A"	1271	1271	1.79
20	A"	1187	1187	2.03
21	A"	1021	1021	2.64
22	A"	367	367	0.69
23	A"	215	215	4.38
24	A"	93	93	0.15

Unscaled Zero Point Vibrational Energy (zpe) 17455.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17455.8 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 wB97X-D/CEP-31G*

A	B	C
0.97834	0.08048	0.07656

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

Geometric Data calculated at wB97X-D/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.154	-0.313	0.000
O2	-0.759	-0.601	0.000
C3	0.000	0.588	0.000
C4	1.455	0.242	0.000
N5	2.604	0.008	0.000
H6	-2.675	-1.277	0.000
H7	-2.446	0.260	0.901
H8	-2.446	0.260	-0.901
H9	-0.199	1.205	-0.897
H10	-0.199	1.205	0.897

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4241	2.3344	3.6511	4.7687	1.0962	1.1067	1.1067	2.6317	2.6317
O2	1.4241		1.4106	2.3692	3.4181	2.0319	2.0970	2.0970	2.0925	2.0925
C3	2.3344	1.4106		1.4957	2.6680	3.2611	2.6268	2.6268	1.1064	1.1064
C4	3.6511	2.3692	1.4957		1.1726	4.4008	4.0034	4.0034	2.1139	2.1139
N5	4.7687	3.4181	2.6680	1.1726		5.4337	5.1358	5.1358	3.1775	3.1775
H6	1.0962	2.0319	3.2611	4.4008	5.4337		1.7962	1.7962	3.6184	3.6184
H7	1.1067	2.0970	2.6268	4.0034	5.1358	1.7962		1.8018	3.0280	2.4368
H8	1.1067	2.0970	2.6268	4.0034	5.1358	1.7962	1.8018		2.4368	3.0280
H9	2.6317	2.0925	1.1064	2.1139	3.1775	3.6184	3.0280	2.4368		1.7930
H10	2.6317	2.0925	1.1064	2.1139	3.1775	3.6184	2.4368	3.0280	1.7930

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	110.876	O2	C1	H6	106.732
O2	C1	H7	111.290	O2	C1	H8	111.290
O2	C3	C4	109.178	O2	C3	H9	111.902
O2	C3	H10	111.902	C3	C4	N5	178.113
C4	C3	H9	107.721	C4	C3	H10	107.721
H6	C1	H7	109.247	H6	C1	H8	109.247
H7	C1	H8	108.980	H9	C3	H10	108.245

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.340
2	O	-0.201
3	C	-0.222
4	C	-0.459
5	N	0.392
6	H	0.227
7	H	0.144
8	H	0.144
9	H	0.158
10	H	0.158

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

	x	y	z	Total
	-4.619	2.100	0.000	5.074
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.549	0.602	0.000
y	0.602	-28.921	0.000
z	0.000	0.000	-28.650

Traceless
	x	y	z
x	-6.763	0.602	0.000
y	0.602	3.178	0.000
z	0.000	0.000	3.585

Polar
3z²-r²	7.170
x²-y²	-6.627
xy	0.602
xz	0.000
yz	0.000

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

	x	y	z
x	7.960	-0.042	0.000
y	-0.042	4.584	0.000
z	0.000	0.000	4.328

<r²> (average value of r²) Å²

<r²>	115.052
(<r²>)^1/2	10.726

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/CEP-31G*

	hartrees
Energy at 0K	-45.801646
Energy at 298.15K	-45.807317
HF Energy	-45.801646
Nuclear repulsion energy	86.318606

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 wB97X-D/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3188	3188	35.65
2	A	3169	3169	12.37
3	A	3104	3104	55.96
4	A	3060	3060	52.52
5	A	3037	3037	65.03
6	A	2381	2381	1.40
7	A	1519	1519	12.03
8	A	1507	1507	9.12
9	A	1505	1505	2.56
10	A	1491	1491	1.17
11	A	1410	1410	27.57
12	A	1325	1325	6.97
13	A	1240	1240	83.32
14	A	1193	1193	16.62
15	A	1183	1183	71.56
16	A	1042	1042	10.37
17	A	966	966	36.12
18	A	891	891	27.85
19	A	593	593	1.42
20	A	400	400	3.65
21	A	358	358	0.76
22	A	262	262	9.78
23	A	186	186	4.25
24	A	122	122	9.62

Unscaled Zero Point Vibrational Energy (zpe) 17565.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17565.6 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 wB97X-D/CEP-31G*

A	B	C
0.39498	0.11055	0.09328

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

Geometric Data calculated at wB97X-D/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.568	-0.786	0.135
O2	1.099	0.436	-0.435
C3	-0.044	0.940	0.209
C4	-1.255	0.058	0.033
N5	-2.193	-0.636	-0.095
H6	2.482	-1.052	-0.409
H7	0.824	-1.594	0.020
H8	1.802	-0.657	1.209
H9	-0.270	1.918	-0.235
H10	0.110	1.067	1.296

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4277	2.3630	2.9485	3.7707	1.0965	1.1047	1.1063	3.2897	2.6282
O2	1.4277		1.4054	2.4294	3.4781	2.0322	2.0983	2.0955	2.0265	2.0911
C3	2.3630	1.4054		1.5083	2.6817	3.2763	2.6851	2.6382	1.0971	1.1052
C4	2.9485	2.4294	1.5083		1.1734	3.9236	2.6553	3.3530	2.1212	2.1157
N5	3.7707	3.4781	2.6817	1.1734		4.7035	3.1668	4.2025	3.1994	3.1837
H6	1.0965	2.0322	3.2763	3.9236	4.7035		1.7963	1.7986	4.0524	3.6093
H7	1.1047	2.0983	2.6851	2.6553	3.1668	1.7963		1.8024	3.6863	3.0361
H8	1.1063	2.0955	2.6382	3.3530	4.2025	1.7986	1.8024		3.6065	2.4176
H9	3.2897	2.0265	1.0971	2.1212	3.1994	4.0524	3.6863	3.6065		1.7926
H10	2.6282	2.0911	1.1052	2.1157	3.1837	3.6093	3.0361	2.4176	1.7926

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.040	O2	C1	H6	106.501
O2	C1	H7	111.267	O2	C1	H8	110.942
O2	C3	C4	112.931	O2	C3	H9	107.512
O2	C3	H10	112.246	C3	C4	N5	179.368
C4	C3	H9	107.966	C4	C3	H10	107.089
H6	C1	H7	109.388	H6	C1	H8	109.471
H7	C1	H8	109.220	H9	C3	H10	108.971

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.413
2	O	-0.199
3	C	-0.103
4	C	-0.603
5	N	0.396
6	H	0.218
7	H	0.179
8	H	0.154
9	H	0.223
10	H	0.147

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

	x	y	z	Total
	2.656	1.167	1.598	3.312
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.238	-5.736	0.841
y	-5.736	-27.380	0.686
z	0.841	0.686	-29.281

Traceless
	x	y	z
x	-7.908	-5.736	0.841
y	-5.736	5.380	0.686
z	0.841	0.686	2.528

Polar
3z²-r²	5.057
x²-y²	-8.858
xy	-5.736
xz	0.841
yz	0.686

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

	x	y	z
x	6.811	0.558	0.167
y	0.558	5.426	0.219
z	0.167	0.219	4.350

<r²> (average value of r²) Å²

<r²>	99.809
(<r²>)^1/2	9.990

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: wB97X-D/CEP-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: wB97X-D/CEP-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)