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 PBE1PBE/6-31G(2df,p)

	hartrees
Energy at 0K	-246.987764
Energy at 298.15K	-246.993374
HF Energy	-246.987764
Nuclear repulsion energy	157.785462

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 PBE1PBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3027	14.09
2	A'	3001	2872	46.32
3	A'	2988	2859	21.66
4	A'	2402	2299	0.60
5	A'	1513	1448	6.23
6	A'	1489	1425	8.23
7	A'	1474	1410	0.49
8	A'	1409	1349	38.11
9	A'	1240	1187	91.95
10	A'	1193	1142	86.38
11	A'	1030	986	29.72
12	A'	962	921	5.58
13	A'	558	534	1.91
14	A'	383	366	2.21
15	A'	184	176	2.62
16	A"	3061	2929	41.50
17	A"	3019	2890	26.28
18	A"	1484	1420	8.67
19	A"	1260	1206	4.09
20	A"	1185	1134	2.56
21	A"	1030	986	0.97
22	A"	390	373	2.12
23	A"	230	220	3.72
24	A"	90	86	0.00

Unscaled Zero Point Vibrational Energy (zpe) 17368.7 cm^-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 16621.8 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 PBE1PBE/6-31G(2df,p)

A	B	C
1.00242	0.08289	0.07885

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

Geometric Data calculated at PBE1PBE/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.117	-0.350	0.000
O2	-0.737	-0.605	0.000
C3	0.000	0.578	0.000
C4	1.428	0.265	0.000
N5	2.562	0.054	0.000
H6	-2.621	-1.319	0.000
H7	-2.426	0.214	0.893
H8	-2.426	0.214	-0.893
H9	-0.218	1.197	-0.887
H10	-0.218	1.197	0.887

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4039	2.3118	3.5983	4.6968	1.0913	1.1008	1.1008	2.6052	2.6052
O2	1.4039		1.3935	2.3328	3.3638	2.0146	2.0792	2.0792	2.0744	2.0744
C3	2.3118	1.3935		1.4622	2.6152	3.2349	2.6107	2.6107	1.1034	1.1034
C4	3.5983	2.3328	1.4622		1.1533	4.3472	3.9567	3.9567	2.0899	2.0899
N5	4.6968	3.3638	2.6152	1.1533		5.3613	5.0701	5.0701	3.1345	3.1345
H6	1.0913	2.0146	3.2349	4.3472	5.3613		1.7847	1.7847	3.5898	3.5898
H7	1.1008	2.0792	2.6107	3.9567	5.0701	1.7847		1.7860	3.0013	2.4167
H8	1.1008	2.0792	2.6107	3.9567	5.0701	1.7847	1.7860		2.4167	3.0013
H9	2.6052	2.0744	1.1034	2.0899	3.1345	3.5898	3.0013	2.4167		1.7734
H10	2.6052	2.0744	1.1034	2.0899	3.1345	3.5898	2.4167	3.0013	1.7734

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.460	O2	C1	H6	107.020
O2	C1	H7	111.653	O2	C1	H8	111.653
O2	C3	C4	109.526	O2	C3	H9	111.834
O2	C3	H10	111.834	C3	C4	N5	178.139
C4	C3	H9	108.278	C4	C3	H10	108.278
H6	C1	H7	109.007	H6	C1	H8	109.007
H7	C1	H8	108.439	H9	C3	H10	106.950

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.284
2	O	-0.254
3	C	-0.208
4	C	0.282
5	N	-0.309
6	H	0.170
7	H	0.137
8	H	0.137
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
	-4.279	1.628	0.000	4.578
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.756	0.645	0.000
y	0.645	-28.679	0.000
z	0.000	0.000	-28.735

Traceless
	x	y	z
x	-7.049	0.645	0.000
y	0.645	3.566	0.000
z	0.000	0.000	3.482

Polar
3z²-r²	6.965
x²-y²	-7.077
xy	0.645
xz	0.000
yz	0.000

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

	x	y	z
x	8.211	0.044	0.000
y	0.044	4.910	0.000
z	0.000	0.000	4.673

<r²> (average value of r²) Å²

<r²>	141.531
(<r²>)^1/2	11.897

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/6-31G(2df,p)

	hartrees
Energy at 0K	-246.990188
Energy at 298.15K	-246.995889
HF Energy	-246.990188
Nuclear repulsion energy	160.623646

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 PBE1PBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3165	3029	14.49
2	A	3118	2984	3.83
3	A	3080	2948	30.30
4	A	3012	2882	35.78
5	A	3008	2878	25.32
6	A	2385	2282	0.23
7	A	1505	1440	9.37
8	A	1485	1421	7.01
9	A	1480	1416	3.19
10	A	1461	1398	4.56
11	A	1387	1327	14.82
12	A	1313	1257	9.56
13	A	1232	1179	83.93
14	A	1189	1138	34.07
15	A	1181	1130	32.55
16	A	1032	988	7.88
17	A	977	935	25.31
18	A	914	875	15.51
19	A	610	584	1.62
20	A	393	376	1.64
21	A	377	361	2.30
22	A	259	247	9.88
23	A	179	172	3.54
24	A	119	113	8.28

Unscaled Zero Point Vibrational Energy (zpe) 17429.8 cm^-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 16680.3 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 PBE1PBE/6-31G(2df,p)

A	B	C
0.40615	0.11365	0.09600

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

Geometric Data calculated at PBE1PBE/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.557	-0.765	0.133
O2	1.077	0.432	-0.432
C3	-0.059	0.922	0.206
C4	-1.238	0.055	0.034
N5	-2.155	-0.634	-0.095
H6	2.457	-1.038	-0.420
H7	0.821	-1.577	0.048
H8	1.813	-0.631	1.195
H9	-0.282	1.901	-0.230
H10	0.101	1.062	1.287

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4087	2.3366	2.9141	3.7209	1.0913	1.0987	1.1003	3.2587	2.6053
O2	1.4087		1.3911	2.3915	3.4201	2.0163	2.0817	2.0785	2.0107	2.0747
C3	2.3366	1.3911		1.4739	2.6281	3.2492	2.6537	2.6255	1.0945	1.1025
C4	2.9141	2.3915	1.4739		1.1543	3.8795	2.6274	3.3358	2.0959	2.0924
N5	3.7209	3.4201	2.6281	1.1543		4.6406	3.1251	4.1726	3.1552	3.1431
H6	1.0913	2.0163	3.2492	3.8795	4.6406		1.7845	1.7857	4.0212	3.5878
H7	1.0987	2.0817	2.6537	2.6274	3.1251	1.7845		1.7874	3.6591	3.0030
H8	1.1003	2.0785	2.6255	3.3358	4.1726	1.7857	1.7874		3.5817	2.4093
H9	3.2587	2.0107	1.0945	2.0959	3.1552	4.0212	3.6591	3.5817		1.7755
H10	2.6053	2.0747	1.1025	2.0924	3.1431	3.5878	3.0030	2.4093	1.7755

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.142	O2	C1	H6	106.828
O2	C1	H7	111.655	O2	C1	H8	111.281
O2	C3	C4	113.145	O2	C3	H9	107.385
O2	C3	H10	112.091	C3	C4	N5	179.353
C4	C3	H9	108.475	C4	C3	H10	107.743
H6	C1	H7	109.145	H6	C1	H8	109.129
H7	C1	H8	108.745	H9	C3	H10	107.828

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.298
2	O	-0.248
3	C	-0.210
4	C	0.258
5	N	-0.318
6	H	0.167
7	H	0.159
8	H	0.136
9	H	0.191
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
	2.562	1.274	1.291	3.140
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.678	-5.273	0.483
y	-5.273	-27.599	0.524
z	0.483	0.524	-29.170

Traceless
	x	y	z
x	-7.294	-5.273	0.483
y	-5.273	4.825	0.524
z	0.483	0.524	2.469

Polar
3z²-r²	4.938
x²-y²	-8.079
xy	-5.273
xz	0.483
yz	0.524

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

	x	y	z
x	7.043	0.372	0.179
y	0.372	5.710	0.194
z	0.179	0.194	4.656

<r²> (average value of r²) Å²

<r²>	121.760
(<r²>)^1/2	11.034

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: PBE1PBE/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: PBE1PBE/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)