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/6-31G(2df,p)

	hartrees
Energy at 0K	-247.191063
Energy at 298.15K	-247.196662
HF Energy	-247.191063
Nuclear repulsion energy	157.681661

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3166	16.80
2	A'	2994	2994	49.92
3	A'	2985	2985	21.90
4	A'	2410	2410	0.54
5	A'	1520	1520	5.96
6	A'	1501	1501	4.69
7	A'	1485	1485	3.66
8	A'	1425	1425	41.72
9	A'	1252	1252	82.68
10	A'	1200	1200	102.22
11	A'	1030	1030	31.52
12	A'	960	960	6.70
13	A'	558	558	2.03
14	A'	393	393	2.23
15	A'	187	187	2.87
16	A"	3052	3052	43.42
17	A"	3020	3020	32.33
18	A"	1492	1492	8.90
19	A"	1274	1274	4.44
20	A"	1192	1192	3.00
21	A"	1033	1033	1.23
22	A"	385	385	2.45
23	A"	218	218	3.66
24	A"	86	86	0.00

Unscaled Zero Point Vibrational Energy (zpe) 17408.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17408.6 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/6-31G(2df,p)

A	B	C
1.00023	0.08273	0.07869

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

Geometric Data calculated at wB97X-D/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.121	-0.353	0.000
O2	-0.737	-0.600	0.000
C3	0.000	0.583	0.000
C4	1.432	0.263	0.000
N5	2.563	0.050	0.000
H6	-2.618	-1.323	0.000
H7	-2.431	0.210	0.893
H8	-2.431	0.210	-0.893
H9	-0.216	1.200	-0.887
H10	-0.216	1.200	0.887

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4053	2.3179	3.6056	4.7012	1.0904	1.1003	1.1003	2.6125	2.6125
O2	1.4053		1.3939	2.3348	3.3640	2.0150	2.0789	2.0789	2.0734	2.0734
C3	2.3179	1.3939		1.4671	2.6180	3.2383	2.6162	2.6162	1.1022	1.1022
C4	3.6056	2.3348	1.4671		1.1513	4.3497	3.9648	3.9648	2.0930	2.0930
N5	4.7012	3.3640	2.6180	1.1513		5.3603	5.0757	5.0757	3.1360	3.1360
H6	1.0904	2.0150	3.2383	4.3497	5.3603		1.7843	1.7843	3.5947	3.5947
H7	1.1003	2.0789	2.6162	3.9648	5.0757	1.7843		1.7862	3.0088	2.4255
H8	1.1003	2.0789	2.6162	3.9648	5.0757	1.7843	1.7862		2.4255	3.0088
H9	2.6125	2.0734	1.1022	2.0930	3.1360	3.5947	3.0088	2.4255		1.7745
H10	2.6125	2.0734	1.1022	2.0930	3.1360	3.5947	2.4255	3.0088	1.7745

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.798	O2	C1	H6	107.009
O2	C1	H7	111.556	O2	C1	H8	111.556
O2	C3	C4	109.363	O2	C3	H9	111.802
O2	C3	H10	111.802	C3	C4	N5	178.104
C4	C3	H9	108.261	C4	C3	H10	108.261
H6	C1	H7	109.074	H6	C1	H8	109.074
H7	C1	H8	108.516	H9	C3	H10	107.219

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.268
2	O	-0.251
3	C	-0.191
4	C	0.262
5	N	-0.300
6	H	0.168
7	H	0.130
8	H	0.130
9	H	0.160
10	H	0.160

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

	x	y	z	Total
	-4.335	1.670	0.000	4.646
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.817	0.683	0.000
y	0.683	-28.643	0.000
z	0.000	0.000	-28.679

Traceless
	x	y	z
x	-7.156	0.683	0.000
y	0.683	3.605	0.000
z	0.000	0.000	3.550

Polar
3z²-r²	7.101
x²-y²	-7.174
xy	0.683
xz	0.000
yz	0.000

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

	x	y	z
x	8.117	0.027	0.000
y	0.027	4.912	0.000
z	0.000	0.000	4.688

<r²> (average value of r²) Å²

<r²>	141.770
(<r²>)^1/2	11.907

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/6-31G(2df,p)

	hartrees
Energy at 0K	-247.193834
Energy at 298.15K	-247.199581
HF Energy	-247.193834
Nuclear repulsion energy	160.533467

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3167	3167	17.02
2	A	3126	3126	5.05
3	A	3075	3075	33.51
4	A	3009	3009	34.47
5	A	3006	3006	31.38
6	A	2392	2392	0.20
7	A	1517	1517	9.66
8	A	1499	1499	5.80
9	A	1496	1496	5.92
10	A	1482	1482	2.29
11	A	1407	1407	17.71
12	A	1330	1330	9.25
13	A	1246	1246	81.23
14	A	1200	1200	26.64
15	A	1191	1191	49.58
16	A	1045	1045	6.80
17	A	978	978	28.13
18	A	906	906	19.27
19	A	609	609	1.41
20	A	406	406	1.99
21	A	378	378	2.14
22	A	264	264	10.08
23	A	185	185	3.92
24	A	124	124	8.55

Unscaled Zero Point Vibrational Energy (zpe) 17518.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17518.0 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/6-31G(2df,p)

A	B	C
0.40437	0.11366	0.09581

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

Geometric Data calculated at wB97X-D/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.556	-0.770	0.132
O2	1.079	0.434	-0.427
C3	-0.058	0.927	0.204
C4	-1.240	0.054	0.033
N5	-2.155	-0.636	-0.094
H6	2.465	-1.030	-0.411
H7	0.825	-1.582	0.026
H8	1.794	-0.645	1.199
H9	-0.279	1.901	-0.239
H10	0.097	1.070	1.285

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4100	2.3424	2.9171	3.7199	1.0903	1.0983	1.0998	3.2613	2.6158
O2	1.4100		1.3904	2.3949	3.4223	2.0157	2.0815	2.0780	2.0079	2.0736
C3	2.3424	1.3904		1.4799	2.6321	3.2512	2.6654	2.6250	1.0927	1.1013
C4	2.9171	2.3949	1.4799		1.1523	3.8861	2.6348	3.3255	2.0995	2.0952
N5	3.7199	3.4223	2.6321	1.1523		4.6471	3.1282	4.1550	3.1580	3.1435
H6	1.0903	2.0157	3.2512	3.8861	4.6471		1.7848	1.7857	4.0184	3.5907
H7	1.0983	2.0815	2.6654	2.6348	3.1282	1.7848		1.7871	3.6630	3.0249
H8	1.0998	2.0780	2.6250	3.3255	4.1550	1.7857	1.7871		3.5845	2.4147
H9	3.2613	2.0079	1.0927	2.0995	3.1580	4.0184	3.6630	3.5845		1.7761
H10	2.6158	2.0736	1.1013	2.0952	3.1435	3.5907	3.0249	2.4147	1.7761

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.535	O2	C1	H6	106.750
O2	C1	H7	111.563	O2	C1	H8	111.177
O2	C3	C4	113.066	O2	C3	H9	107.317
O2	C3	H10	112.125	C3	C4	N5	179.274
C4	C3	H9	108.456	C4	C3	H10	107.626
H6	C1	H7	109.279	H6	C1	H8	109.240
H7	C1	H8	108.782	H9	C3	H10	108.092

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.282
2	O	-0.244
3	C	-0.195
4	C	0.233
5	N	-0.305
6	H	0.165
7	H	0.152
8	H	0.129
9	H	0.190
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
	2.578	1.285	1.305	3.163
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.746	-5.379	0.510
y	-5.379	-27.552	0.533
z	0.510	0.533	-29.132

Traceless
	x	y	z
x	-7.404	-5.379	0.510
y	-5.379	4.887	0.533
z	0.510	0.533	2.517

Polar
3z²-r²	5.035
x²-y²	-8.194
xy	-5.379
xz	0.510
yz	0.533

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

	x	y	z
x	6.968	0.389	0.174
y	0.389	5.695	0.192
z	0.174	0.192	4.662

<r²> (average value of r²) Å²

<r²>	121.892
(<r²>)^1/2	11.040

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: wB97X-D/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)