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/LANL2DZ

	hartrees
Energy at 0K	-247.128840
Energy at 298.15K	-247.134342
HF Energy	-247.128840
Nuclear repulsion energy	154.893456

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3225	3225	22.90
2	A'	3044	3044	47.37
3	A'	3037	3037	58.60
4	A'	2344	2344	0.57
5	A'	1539	1539	10.72
6	A'	1521	1521	8.35
7	A'	1505	1505	0.67
8	A'	1443	1443	21.27
9	A'	1218	1218	23.58
10	A'	1146	1146	122.97
11	A'	979	979	1.68
12	A'	940	940	35.52
13	A'	547	547	0.69
14	A'	372	372	2.09
15	A'	180	180	0.94
16	A"	3119	3119	59.78
17	A"	3095	3095	43.57
18	A"	1527	1527	16.38
19	A"	1278	1278	1.47
20	A"	1172	1172	1.36
21	A"	1042	1042	2.53
22	A"	381	381	0.09
23	A"	210	210	7.03
24	A"	82	82	1.11

Unscaled Zero Point Vibrational Energy (zpe) 17473.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17473.1 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 wB97X-D/LANL2DZ

A	B	C
0.95147	0.08002	0.07596

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

Geometric Data calculated at wB97X-D/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.162	-0.437	0.000
O2	-0.725	-0.628	0.000
C3	0.000	0.617	0.000
C4	1.441	0.322	0.000
N5	2.596	0.115	0.000
H6	-2.596	-1.436	0.000
H7	-2.491	0.106	0.897
H8	-2.491	0.106	-0.897
H9	-0.238	1.216	-0.892
H10	-0.238	1.216	0.892

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4494	2.4048	3.6816	4.7897	1.0889	1.0990	1.0990	2.6889	2.6889
O2	1.4494		1.4406	2.3649	3.4031	2.0377	2.1123	2.1123	2.1056	2.1056
C3	2.4048	1.4406		1.4710	2.6443	3.3091	2.6959	2.6959	1.1003	1.1003
C4	3.6816	2.3649	1.4710		1.1735	4.4025	4.0384	4.0384	2.1007	2.1007
N5	4.7897	3.4031	2.6443	1.1735		5.4184	5.1653	5.1653	3.1682	3.1682
H6	1.0889	2.0377	3.3091	4.4025	5.4184		1.7869	1.7869	3.6589	3.6589
H7	1.0990	2.1123	2.6959	4.0384	5.1653	1.7869		1.7937	3.0833	2.5116
H8	1.0990	2.1123	2.6959	4.0384	5.1653	1.7869	1.7937		2.5116	3.0833
H9	2.6889	2.1056	1.1003	2.1007	3.1682	3.6589	3.0833	2.5116		1.7834
H10	2.6889	2.1056	1.1003	2.1007	3.1682	3.6589	2.5116	3.0833	1.7834

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.634	O2	C1	H6	105.916
O2	C1	H7	111.218	O2	C1	H8	111.218
O2	C3	C4	108.626	O2	C3	H9	111.226
O2	C3	H10	111.226	C3	C4	N5	178.559
C4	C3	H9	108.712	C4	C3	H10	108.712
H6	C1	H7	109.519	H6	C1	H8	109.519
H7	C1	H8	109.383	H9	C3	H10	108.276

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.442
2	O	-0.321
3	C	-0.213
4	C	-0.088
5	N	-0.031
6	H	0.240
7	H	0.200
8	H	0.200
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
	-4.829	2.291	0.000	5.345
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.510	0.577	0.000
y	0.577	-29.218	0.000
z	0.000	0.000	-28.927

Traceless
	x	y	z
x	-6.437	0.577	0.000
y	0.577	3.001	0.000
z	0.000	0.000	3.437

Polar
3z²-r²	6.874
x²-y²	-6.292
xy	0.577
xz	0.000
yz	0.000

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

	x	y	z
x	7.797	0.082	0.000
y	0.082	4.465	0.000
z	0.000	0.000	4.063

<r²> (average value of r²) Å²

<r²>	146.172
(<r²>)^1/2	12.090

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/LANL2DZ

	hartrees
Energy at 0K	-247.132530
Energy at 298.15K	-247.138187
HF Energy	-247.132530
Nuclear repulsion energy	157.684586

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3223	3223	23.89
2	A	3194	3194	6.50
3	A	3134	3134	53.71
4	A	3071	3071	41.39
5	A	3046	3046	50.29
6	A	2323	2323	0.05
7	A	1536	1536	18.43
8	A	1531	1531	15.89
9	A	1517	1517	5.57
10	A	1508	1508	3.96
11	A	1417	1417	6.24
12	A	1320	1320	4.94
13	A	1221	1221	19.36
14	A	1178	1178	6.62
15	A	1152	1152	97.63
16	A	1049	1049	6.40
17	A	929	929	41.70
18	A	890	890	18.20
19	A	601	601	2.02
20	A	389	389	4.21
21	A	374	374	1.85
22	A	254	254	15.74
23	A	181	181	3.37
24	A	121	121	11.97

Unscaled Zero Point Vibrational Energy (zpe) 17578.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17578.6 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/LANL2DZ

A	B	C
0.38569	0.11017	0.09225

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

Geometric Data calculated at wB97X-D/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.596	-0.791	0.134
O2	1.101	0.457	-0.420
C3	-0.090	0.953	0.206
C4	-1.257	0.051	0.033
N5	-2.179	-0.666	-0.097
H6	2.524	-1.001	-0.394
H7	0.883	-1.608	-0.034
H8	1.795	-0.692	1.210
H9	-0.305	1.911	-0.269
H10	0.058	1.115	1.284

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4520	2.4264	2.9765	3.7837	1.0890	1.0975	1.0988	3.3278	2.7051
O2	1.4520		1.4343	2.4358	3.4819	2.0377	2.1124	2.1113	2.0283	2.1031
C3	2.4264	1.4343		1.4851	2.6598	3.3188	2.7502	2.6953	1.0909	1.0996
C4	2.9765	2.4358	1.4851		1.1747	3.9488	2.7091	3.3543	2.1109	2.1038
N5	3.7837	3.4819	2.6598	1.1747		4.7247	3.2042	4.1829	3.1902	3.1750
H6	1.0890	2.0377	3.3188	3.9488	4.7247		1.7872	1.7895	4.0622	3.6572
H7	1.0975	2.1124	2.7502	2.7091	3.2042	1.7872		1.7938	3.7216	3.1354
H8	1.0988	2.1113	2.6953	3.3543	4.1829	1.7895	1.7938		3.6567	2.5070
H9	3.3278	2.0283	1.0909	2.1109	3.1902	4.0622	3.7216	3.6567		1.7825
H10	2.7051	2.1031	1.0996	2.1038	3.1750	3.6572	3.1354	2.5070	1.7825

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	114.422	O2	C1	H6	105.749
O2	C1	H7	111.144	O2	C1	H8	110.968
O2	C3	C4	113.087	O2	C3	H9	106.085
O2	C3	H10	111.514	C3	C4	N5	179.618
C4	C3	H9	109.103	C4	C3	H10	108.035
H6	C1	H7	109.643	H6	C1	H8	109.756
H7	C1	H8	109.514	H9	C3	H10	108.927

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.454
2	O	-0.310
3	C	-0.246
4	C	-0.107
5	N	-0.033
6	H	0.239
7	H	0.225
8	H	0.199
9	H	0.262
10	H	0.225

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

	x	y	z	Total
	2.337	1.030	1.836	3.146
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.671	-6.739	1.090
y	-6.739	-27.829	0.846
z	1.090	0.846	-29.694

Traceless
	x	y	z
x	-7.910	-6.739	1.090
y	-6.739	5.354	0.846
z	1.090	0.846	2.556

Polar
3z²-r²	5.111
x²-y²	-8.842
xy	-6.739
xz	1.090
yz	0.846

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

	x	y	z
x	6.649	0.602	0.123
y	0.602	5.291	0.189
z	0.123	0.189	4.118

<r²> (average value of r²) Å²

<r²>	125.962
(<r²>)^1/2	11.223

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: wB97X-D/LANL2DZ

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/LANL2DZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)