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 B2PLYP/3-21G*

	hartrees
Energy at 0K	-245.571844
Energy at 298.15K	-245.577509
HF Energy	-245.397906
Nuclear repulsion energy	154.841069

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 B2PLYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3180	15.26
2	A'	3035	3035	40.78
3	A'	3027	3027	15.91
4	A'	2287	2287	4.07
5	A'	1601	1601	4.59
6	A'	1586	1586	7.34
7	A'	1526	1526	1.41
8	A'	1439	1439	28.89
9	A'	1204	1204	9.90
10	A'	1094	1094	107.49
11	A'	955	955	4.61
12	A'	917	917	23.02
13	A'	577	577	0.89
14	A'	379	379	1.82
15	A'	185	185	0.72
16	A"	3082	3082	51.56
17	A"	3054	3054	31.08
18	A"	1572	1572	9.33
19	A"	1292	1292	0.54
20	A"	1179	1179	1.85
21	A"	1073	1073	1.78
22	A"	451	451	0.08
23	A"	239	239	5.32
24	A"	93	93	0.88

Unscaled Zero Point Vibrational Energy (zpe) 17513.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17513.8 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 B2PLYP/3-21G*

A	B	C
0.91246	0.08107	0.07661

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

Geometric Data calculated at B2PLYP/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.155	-0.429	0.000
O2	-0.707	-0.644	0.000
C3	0.000	0.632	0.000
C4	1.432	0.334	0.000
N5	2.578	0.093	0.000
H6	-2.595	-1.425	0.000
H7	-2.484	0.118	0.892
H8	-2.484	0.118	-0.892
H9	-0.247	1.231	-0.888
H10	-0.247	1.231	0.888

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4644	2.4022	3.6676	4.7616	1.0886	1.0972	1.0972	2.6801	2.6801
O2	1.4644		1.4587	2.3519	3.3661	2.0432	2.1296	2.1296	2.1245	2.1245
C3	2.4022	1.4587		1.4631	2.6336	3.3112	2.6886	2.6886	1.0990	1.0990
C4	3.6676	2.3519	1.4631		1.1705	4.3943	4.0221	4.0221	2.1008	2.1008
N5	4.7616	3.3661	2.6336	1.1705		5.3906	5.1396	5.1396	3.1723	3.1723
H6	1.0886	2.0432	3.3112	4.3943	5.3906		1.7862	1.7862	3.6539	3.6539
H7	1.0972	2.1296	2.6886	4.0221	5.1396	1.7862		1.7847	3.0673	2.4977
H8	1.0972	2.1296	2.6886	4.0221	5.1396	1.7862	1.7847		2.4977	3.0673
H9	2.6801	2.1245	1.0990	2.1008	3.1723	3.6539	3.0673	2.4977		1.7759
H10	2.6801	2.1245	1.0990	2.1008	3.1723	3.6539	2.4977	3.0673	1.7759

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	110.530	O2	C1	H6	105.370
O2	C1	H7	111.680	O2	C1	H8	111.680
O2	C3	C4	107.210	O2	C3	H9	111.558
O2	C3	H10	111.558	C3	C4	N5	179.890
C4	C3	H9	109.344	C4	C3	H10	109.344
H6	C1	H7	109.604	H6	C1	H8	109.604
H7	C1	H8	108.839	H9	C3	H10	107.802

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.310
2	O	-0.475
3	C	-0.127
4	C	0.324
5	N	-0.449
6	H	0.221
7	H	0.181
8	H	0.181
9	H	0.227
10	H	0.227

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

	x	y	z	Total
	-4.206	1.938	0.000	4.630
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.953	0.779	0.000
y	0.779	-29.147	0.000
z	0.000	0.000	-29.345

Traceless
	x	y	z
x	-5.708	0.779	0.000
y	0.779	3.003	0.000
z	0.000	0.000	2.705

Polar
3z²-r²	5.410
x²-y²	-5.807
xy	0.779
xz	0.000
yz	0.000

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

	x	y	z
x	7.345	0.115	0.000
y	0.115	4.203	0.000
z	0.000	0.000	3.824

<r²> (average value of r²) Å²

<r²>	145.139
(<r²>)^1/2	12.047

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/3-21G*

	hartrees
Energy at 0K	-245.575615
Energy at 298.15K	-245.581372
HF Energy	-245.401457
Nuclear repulsion energy	157.728009

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 B2PLYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3183	3183	16.12
2	A	3147	3147	3.92
3	A	3101	3101	38.15
4	A	3045	3045	34.81
5	A	3043	3043	21.64
6	A	2266	2266	4.61
7	A	1597	1597	9.64
8	A	1573	1573	10.25
9	A	1556	1556	5.10
10	A	1524	1524	0.85
11	A	1413	1413	7.65
12	A	1334	1334	2.91
13	A	1211	1211	3.34
14	A	1180	1180	1.64
15	A	1103	1103	82.73
16	A	1045	1045	16.07
17	A	904	904	28.00
18	A	877	877	14.27
19	A	614	614	1.79
20	A	435	435	0.60
21	A	387	387	3.93
22	A	264	264	10.52
23	A	192	192	4.14
24	A	125	125	9.89

Unscaled Zero Point Vibrational Energy (zpe) 17559.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17559.6 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 B2PLYP/3-21G*

A	B	C
0.37629	0.11220	0.09371

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

Geometric Data calculated at B2PLYP/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.569	-0.799	0.145
O2	1.100	0.461	-0.449
C3	-0.091	0.956	0.222
C4	-1.252	0.065	0.044
N5	-2.149	-0.673	-0.111
H6	2.464	-1.067	-0.414
H7	0.820	-1.592	0.047
H8	1.819	-0.670	1.205
H9	-0.302	1.927	-0.230
H10	0.079	1.095	1.298

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4689	2.4170	2.9515	3.7284	1.0886	1.0950	1.0970	3.3271	2.6719
O2	1.4689		1.4547	2.4356	3.4577	2.0478	2.1299	2.1287	2.0408	2.1213
C3	2.4170	1.4547		1.4739	2.6452	3.3206	2.7116	2.6946	1.0914	1.0986
C4	2.9515	2.4356	1.4739		1.1716	3.9109	2.6525	3.3637	2.1083	2.0987
N5	3.7284	3.4577	2.6452	1.1716		4.6391	3.1116	4.1797	3.1913	3.1737
H6	1.0886	2.0478	3.3206	3.9109	4.6391		1.7859	1.7877	4.0801	3.6466
H7	1.0950	2.1299	2.7116	2.6525	3.1116	1.7859		1.7851	3.7036	3.0554
H8	1.0970	2.1287	2.6946	3.3637	4.1797	1.7877	1.7851		3.6474	2.4808
H9	3.3271	2.0408	1.0914	2.1083	3.1913	4.0801	3.7036	3.6474		1.7812
H10	2.6719	2.1213	1.0986	2.0987	3.1737	3.6466	3.0554	2.4808	1.7812

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.527	O2	C1	H6	105.427
O2	C1	H7	111.514	O2	C1	H8	111.292
O2	C3	C4	112.538	O2	C3	H9	105.669
O2	C3	H10	111.608	C3	C4	N5	178.001
C4	C3	H9	109.643	C4	C3	H10	108.456
H6	C1	H7	109.737	H6	C1	H8	109.761
H7	C1	H8	109.053	H9	C3	H10	108.844

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.324
2	O	-0.468
3	C	-0.158
4	C	0.308
5	N	-0.449
6	H	0.219
7	H	0.201
8	H	0.180
9	H	0.262
10	H	0.227

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

	x	y	z	Total
	2.070	0.971	1.590	2.784
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.805	-6.018	0.721
y	-6.018	-28.014	0.588
z	0.721	0.588	-29.821

Traceless
	x	y	z
x	-6.888	-6.018	0.721
y	-6.018	4.799	0.588
z	0.721	0.588	2.089

Polar
3z²-r²	4.178
x²-y²	-7.791
xy	-6.018
xz	0.721
yz	0.588

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

	x	y	z
x	6.098	0.313	0.148
y	0.313	4.996	0.178
z	0.148	0.178	3.862

<r²> (average value of r²) Å²

<r²>	124.600
(<r²>)^1/2	11.162

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: B2PLYP/3-21G*

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: B2PLYP/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)