CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-245.890344
Energy at 298.15K
HF Energy	-245.890344
Nuclear repulsion energy	161.360102

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 HF/daug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at HF/daug-cc-pVTZ

A	B	C
0.42355	0.11155	0.09524

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.610	-0.732	0.131
O2	1.050	0.422	-0.430
C3	-0.073	0.907	0.203
C4	-1.259	0.030	0.031
N5	-2.164	-0.631	-0.086
H6	2.496	-0.962	-0.440
H7	0.925	-1.571	0.078
H8	1.888	-0.564	1.168
H9	0.085	1.039	1.269
H10	-0.308	1.868	-0.228

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4010	2.3510	2.9707	3.7819	1.0783	1.0844	1.0861	2.5997	3.2514
O2	1.4010		1.3771	2.3871	3.3993	2.0019	2.0607	2.0563	2.0487	1.9935
C3	2.3510	1.3771		1.4857	2.6120	3.2412	2.6746	2.6344	1.0854	1.0793
C4	2.9707	2.3871	1.4857		1.1264	3.9122	2.7083	3.3984	2.0877	2.0867
N5	3.7819	3.3993	2.6120	1.1264		4.6848	3.2330	4.2421	3.1120	3.1167
H6	1.0783	2.0019	3.2412	3.9122	4.6848		1.7624	1.7641	3.5686	3.9892
H7	1.0844	2.0607	2.6746	2.7083	3.2330	1.7624		1.7691	2.9895	3.6663
H8	1.0861	2.0563	2.6344	3.3984	4.2421	1.7641	1.7691		2.4146	3.5615
H9	2.5997	2.0487	1.0854	2.0877	3.1120	3.5686	2.9895	2.4146		1.7558
H10	3.2514	1.9935	1.0793	2.0867	3.1167	3.9892	3.6663	3.5615	1.7558

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	115.607	O2	C1	H6	106.968
O2	C1	H7	111.387	O2	C1	H8	110.906
O2	C3	C4	112.935	O2	C3	H9	112.057
O2	C3	H10	107.881	C3	C4	N5	179.251
C4	C3	H9	107.563	C4	C3	H10	107.839
H6	C1	H7	109.155	H6	C1	H8	109.177
H7	C1	H8	109.191	H9	C3	H10	108.404

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-1.581
2	O	-0.926
3	C	0.182
4	C	0.032
5	N	-1.075
6	H	0.591
7	H	0.704
8	H	0.676
9	H	0.648
10	H	0.748

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

	x	y	z	Total
	-4.804	1.853	0.000	5.149
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.125	-5.772	0.730
y	-5.772	-28.351	0.706
z	0.730	0.706	-29.932

Traceless
	x	y	z
x	-7.983	-5.772	0.730
y	-5.772	5.177	0.706
z	0.730	0.706	2.806

Polar
3z²-r²	5.612
x²-y²	-8.774
xy	-5.772
xz	0.730
yz	0.706

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

	x	y	z
x	7.430	0.336	0.134
y	0.336	6.153	0.122
z	0.134	0.122	5.294

<r²> (average value of r²) Å²

<r²>	123.086
(<r²>)^1/2	11.094

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-245.890344
Energy at 298.15K	-245.893317
HF Energy	-245.890344
Nuclear repulsion energy	161.364899

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 HF/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3274	2961	27.27
2	A	3274	2961	27.29
3	A	3260	2949	8.47
4	A	3260	2949	8.47
5	A	3205	2899	40.46
6	A	3205	2899	40.40
7	A	3175	2872	29.56
8	A	3175	2872	29.62
9	A	3146	2846	44.09
10	A	3146	2846	44.11
11	A	2585	2338	2.02
12	A	2585	2338	2.03
13	A	1627	1472	10.48
14	A	1627	1472	10.46
15	A	1620	1466	0.23
16	A	1620	1466	0.23
17	A	1619	1464	9.00
18	A	1619	1464	8.99
19	A	1603	1450	0.86
20	A	1603	1450	0.87
21	A	1522	1377	28.16
22	A	1522	1377	28.19
23	A	1434	1297	14.62
24	A	1434	1297	14.59
25	A	1350	1221	105.76
26	A	1350	1221	105.28
27	A	1288	1165	15.36
28	A	1288	1165	14.92
29	A	1272	1151	97.32
30	A	1272	1151	98.17
31	A	1134	1025	9.09
32	A	1134	1025	9.10
33	A	1029	931	36.93
34	A	1029	931	36.90
35	A	946	856	33.36
36	A	946	855	33.34
37	A	649	587	1.15
38	A	649	587	1.16
39	A	418	378	2.26
40	A	418	378	2.25
41	A	407	369	3.95
42	A	407	369	3.95
43	A	280	254	15.22
44	A	280	254	15.23
45	A	182	165	3.27
46	A	182	165	3.26
47	A	116	105	9.45
48	A	115	104	9.43

Unscaled Zero Point Vibrational Energy (zpe) 37139.7 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 33596.6 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 HF/daug-cc-pVTZ

A	B	C
0.42331	0.11160	0.09525

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.609	-0.733	0.131
O2	1.050	0.423	-0.429
C3	-0.073	0.908	0.203
C4	-1.259	0.030	0.031
N5	-2.164	-0.631	-0.086
H6	2.496	-0.962	-0.439
H7	0.924	-1.571	0.075
H8	1.885	-0.567	1.168
H9	-0.308	1.868	-0.229
H10	0.084	1.040	1.269

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4009	2.3510	2.9700	3.7807	1.0783	1.0844	1.0862	3.2515	2.6009
O2	1.4009		1.3770	2.3873	3.3995	2.0018	2.0607	2.0564	1.9934	2.0488
C3	2.3510	1.3770		1.4857	2.6120	3.2412	2.6750	2.6343	1.0793	1.0855
C4	2.9700	2.3873	1.4857		1.1264	3.9121	2.7078	3.3966	2.0865	2.0877
N5	3.7807	3.3995	2.6120	1.1264		4.6845	3.2317	4.2394	3.1166	3.1119
H6	1.0783	2.0018	3.2412	3.9121	4.6845		1.7624	1.7641	3.9892	3.5692
H7	1.0844	2.0607	2.6750	2.7078	3.2317	1.7624		1.7691	3.6663	2.9919
H8	1.0862	2.0564	2.6343	3.3966	4.2394	1.7641	1.7691		3.5623	2.4156
H9	3.2515	1.9934	1.0793	2.0865	3.1166	3.9892	3.6663	3.5623		1.7557
H10	2.6009	2.0488	1.0855	2.0877	3.1119	3.5692	2.9919	2.4156	1.7557

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	115.621	O2	C1	H6	106.968
O2	C1	H7	111.389	O2	C1	H8	110.913
O2	C3	C4	112.951	O2	C3	H9	107.884
O2	C3	H10	112.069	C3	C4	N5	179.252
C4	C3	H9	107.819	C4	C3	H10	107.555
H6	C1	H7	109.155	H6	C1	H8	109.174
H7	C1	H8	109.185	H9	C3	H10	108.400

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-1.581
2	O	-0.926
3	C	0.183
4	C	0.032
5	N	-1.075
6	H	0.591
7	H	0.704
8	H	0.676
9	H	0.748
10	H	0.649

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

	x	y	z	Total
	2.910	1.403	1.513	3.567
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.127	-5.775	0.730
y	-5.775	-28.351	0.706
z	0.730	0.706	-29.930

Traceless
	x	y	z
x	-7.986	-5.775	0.730
y	-5.775	5.177	0.706
z	0.730	0.706	2.809

Polar
3z²-r²	5.618
x²-y²	-8.775
xy	-5.775
xz	0.730
yz	0.706

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

	x	y	z
x	7.429	0.336	0.133
y	0.336	6.154	0.122
z	0.133	0.122	5.293

<r²> (average value of r²) Å²

<r²>	123.067
(<r²>)^1/2	11.094

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: HF/daug-cc-pVTZ

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: HF/daug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)