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

	hartrees
Energy at 0K	-246.864344
Energy at 298.15K
HF Energy	-245.880243
Nuclear repulsion energy	157.014334

Atom	x (Å)	y (Å)	z (Å)
C1	-2.131	-0.327	0.000
O2	-0.741	-0.609	0.000
C3	0.000	0.585	0.000
C4	1.436	0.256	0.000
N5	2.575	0.029	0.000
H6	-2.649	-1.283	0.000
H7	-2.420	0.241	0.892
H8	-2.420	0.241	-0.892
H9	-0.216	1.194	-0.888
H10	-0.216	1.194	0.888

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4183	2.3184	3.6143	4.7199	1.0874	1.0964	1.0964	2.6016	2.6016
O2	1.4183		1.4062	2.3427	3.3775	2.0232	2.0824	2.0824	2.0773	2.0773
C3	2.3184	1.4062		1.4730	2.6345	3.2418	2.6017	2.6017	1.0976	1.0976
C4	3.6143	2.3427	1.4730		1.1618	4.3650	3.9572	3.9572	2.0967	2.0967
N5	4.7199	3.3775	2.6345	1.1618		5.3865	5.0783	5.0783	3.1521	3.1521
H6	1.0874	2.0232	3.2418	4.3650	5.3865		1.7813	1.7813	3.5836	3.5836
H7	1.0964	2.0824	2.6017	3.9572	5.0783	1.7813		1.7840	2.9882	2.4004
H8	1.0964	2.0824	2.6017	3.9572	5.0783	1.7813	1.7840		2.4004	2.9882
H9	2.6016	2.0773	1.0976	2.0967	3.1521	3.5836	2.9882	2.4004		1.7753
H10	2.6016	2.0773	1.0976	2.0967	3.1521	3.5836	2.4004	2.9882	1.7753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	110.334	O2	C1	H6	106.947
O2	C1	H7	111.161	O2	C1	H8	111.161
O2	C3	C4	108.888	O2	C3	H9	111.535
O2	C3	H10	111.535	C3	C4	N5	178.318
C4	C3	H9	108.421	C4	C3	H10	108.421
H6	C1	H7	109.316	H6	C1	H8	109.316
H7	C1	H8	108.898	H9	C3	H10	107.945

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: CCSD(T)/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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-246.866777
Energy at 298.15K
HF Energy	-245.881710
Nuclear repulsion energy	159.987990

Atom	x (Å)	y (Å)	z (Å)
C1	1.542	-0.783	0.138
O2	1.088	0.434	-0.441
C3	-0.048	0.935	0.212
C4	-1.238	0.063	0.035
N5	-2.158	-0.635	-0.098
H6	2.445	-1.066	-0.398
H7	0.795	-1.576	0.034
H8	1.776	-0.646	1.200
H9	-0.268	1.911	-0.219
H10	0.122	1.056	1.289

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4221	2.3420	2.9080	3.7107	1.0874	1.0946	1.0962	3.2651	2.5931
O2	1.4221		1.4023	2.4030	3.4346	2.0235	2.0860	2.0815	2.0171	2.0764
C3	2.3420	1.4023		1.4857	2.6483	3.2543	2.6545	2.6083	1.0893	1.0972
C4	2.9080	2.4030	1.4857		1.1627	3.8769	2.6115	3.3082	2.1024	2.0994
N5	3.7107	3.4346	2.6483	1.1627		4.6332	3.1020	4.1427	3.1733	3.1597
H6	1.0874	2.0235	3.2543	3.8769	4.6332		1.7806	1.7822	4.0318	3.5700
H7	1.0946	2.0860	2.6545	2.6115	3.1020	1.7806		1.7851	3.6540	2.9926
H8	1.0962	2.0815	2.6083	3.3082	4.1427	1.7822	1.7851		3.5679	2.3752
H9	3.2651	2.0171	1.0893	2.1024	3.1733	4.0318	3.6540	3.5679		1.7765
H10	2.5931	2.0764	1.0972	2.0994	3.1597	3.5700	2.9926	2.3752	1.7765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.028	O2	C1	H6	106.722
O2	C1	H7	111.297	O2	C1	H8	110.832
O2	C3	C4	112.583	O2	C3	H9	107.436
O2	C3	H10	111.764	C3	C4	N5	178.994
C4	C3	H9	108.482	C4	C3	H10	107.795
H6	C1	H7	109.382	H6	C1	H8	109.416
H7	C1	H8	109.145	H9	C3	H10	108.676

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: CCSD(T)/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)