All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-245.896171
Energy at 298.15K
HF Energy	-245.896171
Nuclear repulsion energy	161.394252

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/Def2TZVPP

Rotational Constants (cm^-1) from geometry optimized at HF/Def2TZVPP

A	B	C
0.42394	0.11157	0.09527

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.612	-0.731	0.132
O2	1.048	0.422	-0.431
C3	-0.074	0.907	0.204
C4	-1.259	0.029	0.031
N5	-2.164	-0.631	-0.086
H6	2.497	-0.961	-0.439
H7	0.927	-1.570	0.080
H8	1.889	-0.560	1.167
H9	0.084	1.037	1.269
H10	-0.311	1.868	-0.226

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4012	2.3519	2.9710	3.7830	1.0782	1.0840	1.0858	2.5989	3.2530
O2	1.4012		1.3777	2.3856	3.3979	2.0034	2.0601	2.0556	2.0489	1.9955
C3	2.3519	1.3777		1.4850	2.6109	3.2430	2.6749	2.6334	1.0851	1.0791
C4	2.9710	2.3856	1.4850		1.1260	3.9128	2.7086	3.3977	2.0866	2.0854
N5	3.7830	3.3979	2.6109	1.1260		4.6861	3.2347	4.2425	3.1102	3.1142
H6	1.0782	2.0034	3.2430	3.9128	4.6861		1.7621	1.7637	3.5685	3.9925
H7	1.0840	2.0601	2.6749	2.7086	3.2347	1.7621		1.7685	2.9872	3.6674
H8	1.0858	2.0556	2.6334	3.3977	4.2425	1.7637	1.7685		2.4120	3.5607
H9	2.5989	2.0489	1.0851	2.0866	3.1102	3.5685	2.9872	2.4120		1.7558
H10	3.2530	1.9955	1.0791	2.0854	3.1142	3.9925	3.6674	3.5607	1.7558

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	C3	115.629		O2	C1	H6	107.082
O2	C1	H7	111.340		O2	C1	H8	110.849
O2	C3	C4	112.838		O2	C3	H9	112.055
O2	C3	H10	108.015		C3	C4	N5	179.162
C4	C3	H9	107.541		C4	C3	H10	107.790
H6	C1	H7	109.158		H6	C1	H8	109.174
H7	C1	H8	109.184		H9	C3	H10	108.442

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.014
2	O	-0.381
3	C	0.279
4	C	-0.179
5	N	-0.125
6	H	0.084
7	H	0.075
8	H	0.054
9	H	0.081
10	H	0.098

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

	x	y	z	Total
	2.912	1.399	1.507	3.565
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -37.055 -5.781 0.700 y -5.781 -28.295 0.681 z 0.700 0.681 -29.893

Traceless   x y z x -7.961 -5.781 0.700 y -5.781 5.179 0.681 z 0.700 0.681 2.782

Polar 3z2-r2 5.564 x2-y2 -8.760 xy -5.781 xz 0.700 yz 0.681

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

	x	y	z
x	7.119	0.414	0.150
y	0.414	5.824	0.159
z	0.150	0.159	4.915

<r²> (average value of r²) Ų

<r2>	123.022
(<r2>)1/2	11.092

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-245.896171
Energy at 298.15K
HF Energy	-245.896171
Nuclear repulsion energy	161.398705

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/Def2TZVPP

Rotational Constants (cm^-1) from geometry optimized at HF/Def2TZVPP

A	B	C
0.42373	0.11161	0.09528

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.607	-0.739	0.130
O2	1.056	0.431	-0.423
C3	-0.084	0.913	0.202
C4	-1.258	0.027	0.028
N5	-2.153	-0.637	-0.086
H6	2.504	-0.960	-0.426
H7	0.919	-1.571	0.047
H8	1.859	-0.584	1.174
H9	-0.321	1.868	-0.239
H10	0.075	1.056	1.265

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4073	2.3655	2.9670	3.7676	1.0780	1.0823	1.0848	3.2640	2.6192
O2	1.4073		1.3865	2.3912	3.3986	2.0084	2.0607	2.0555	1.9985	2.0501
C3	2.3655	1.3865		1.4807	2.6011	3.2559	2.6830	2.6383	1.0788	1.0841
C4	2.9670	2.3912	1.4807		1.1206	3.9152	2.6998	3.3765	2.0830	2.0893
N5	3.7676	3.3986	2.6011	1.1206		4.6804	3.2133	4.2059	3.1074	3.1074
H6	1.0780	2.0084	3.2559	3.9152	4.6804		1.7629	1.7650	4.0019	3.5813
H7	1.0823	2.0607	2.6830	2.6998	3.2133	1.7629		1.7690	3.6667	3.0162
H8	1.0848	2.0555	2.6383	3.3765	4.2059	1.7650	1.7690		3.5724	2.4253
H9	3.2640	1.9985	1.0788	2.0830	3.1074	4.0019	3.6667	3.5724		1.7549
H10	2.6192	2.0501	1.0841	2.0893	3.1074	3.5813	3.0162	2.4253	1.7549

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	C3	115.705		O2	C1	H6	107.073
O2	C1	H7	111.063		O2	C1	H8	110.470
O2	C3	C4	112.984		O2	C3	H9	107.667
O2	C3	H10	111.569		C3	C4	N5	178.952
C4	C3	H9	107.917		C4	C3	H10	108.098
H6	C1	H7	109.378		H6	C1	H8	109.378
H7	C1	H8	109.434		H9	C3	H10	108.459

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.014
2	O	-0.381
3	C	0.279
4	C	-0.179
5	N	-0.125
6	H	0.084
7	H	0.075
8	H	0.054
9	H	0.098
10	H	0.081

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

	x	y	z	Total
	2.910	1.399	1.505	3.563
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -37.056 -5.783 0.699 y -5.783 -28.295 0.680 z 0.699 0.680 -29.892

Traceless   x y z x -7.963 -5.783 0.699 y -5.783 5.179 0.680 z 0.699 0.680 2.784

Polar 3z2-r2 5.568 x2-y2 -8.761 xy -5.783 xz 0.699 yz 0.680

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

	x	y	z
x	7.118	0.414	0.149
y	0.414	5.825	0.159
z	0.149	0.159	4.915

<r²> (average value of r²) Ų

<r2>	123.005
(<r2>)1/2	11.091