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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	-246.644298
Energy at 298.15K	-246.649745
HF Energy	-245.802544
Nuclear repulsion energy	156.251574

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3216	3216
2	A'	3052	3052
3	A'	3045	3045
4	A'	2299	2299
5	A'	1554	1554
6	A'	1540	1540
7	A'	1507	1507
8	A'	1431	1431
9	A'	1240	1240
10	A'	1164	1164
11	A'	994	994
12	A'	955	955
13	A'	526	526
14	A'	375	375
15	A'	172	172
16	A"	3120	3120
17	A"	3089	3089
18	A"	1529	1529
19	A"	1268	1268
20	A"	1192	1192
21	A"	1044	1044
22	A"	335	335
23	A"	215	215
24	A"	73	73

Atom	x (Å)	y (Å)	z (Å)
C1	-2.144	-0.346	0.000
O2	-0.740	-0.608	0.000
C3	0.000	0.599	0.000
C4	1.437	0.262	0.000
N5	2.588	0.036	0.000
H6	-2.634	-1.315	0.000
H7	-2.437	0.216	0.894
H8	-2.437	0.216	-0.894
H9	-0.219	1.203	-0.890
H10	-0.219	1.203	0.890

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4276	2.3426	3.6316	4.7467	1.0866	1.0953	1.0953	2.6252	2.6252
O2	1.4276		1.4158	2.3445	3.3898	2.0217	2.0867	2.0867	2.0835	2.0835
C3	2.3426	1.4158		1.4757	2.6480	3.2563	2.6237	2.6237	1.0972	1.0972
C4	3.6316	2.3445	1.4757		1.1728	4.3659	3.9755	3.9755	2.1020	2.1020
N5	4.7467	3.3898	2.6480	1.1728		5.3940	5.1063	5.1063	3.1670	3.1670
H6	1.0866	2.0217	3.2563	4.3659	5.3940		1.7835	1.7835	3.6004	3.6004
H7	1.0953	2.0867	2.6237	3.9755	5.1063	1.7835		1.7878	3.0120	2.4272
H8	1.0953	2.0867	2.6237	3.9755	5.1063	1.7835	1.7878		2.4272	3.0120
H9	2.6252	2.0835	1.0972	2.1020	3.1670	3.6004	3.0120	2.4272		1.7790
H10	2.6252	2.0835	1.0972	2.1020	3.1670	3.6004	2.4272	3.0120	1.7790

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: QCISD(T)=FULL/6-31+G**

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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	110.946	O2	C1	H6	106.261
O2	C1	H7	110.920	O2	C1	H8	110.920
O2	C3	C4	108.338	O2	C3	H9	111.380
O2	C3	H10	111.380	C3	C4	N5	177.902
C4	C3	H9	108.675	C4	C3	H10	108.675
H6	C1	H7	109.650	H6	C1	H8	109.650
H7	C1	H8	109.390	H9	C3	H10	108.324

	hartrees
Energy at 0K	-246.646866
Energy at 298.15K
HF Energy	-245.804265
Nuclear repulsion energy	159.223724

Atom	x (Å)	y (Å)	z (Å)
C1	1.548	-0.792	0.138
O2	1.094	0.437	-0.436
C3	-0.053	0.946	0.211
C4	-1.239	0.063	0.035
N5	-2.167	-0.642	-0.098
H6	2.465	-1.049	-0.386
H7	0.811	-1.588	0.001
H8	1.756	-0.665	1.206
H9	-0.266	1.916	-0.238
H10	0.116	1.080	1.286

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4311	2.3651	2.9173	3.7260	1.0867	1.0935	1.0952	3.2810	2.6217
O2	1.4311		1.4118	2.4086	3.4511	2.0227	2.0906	2.0860	2.0181	2.0820
C3	2.3651	1.4118		1.4884	2.6618	3.2679	2.6856	2.6195	1.0890	1.0969
C4	2.9173	2.4086	1.4884		1.1734	3.8902	2.6322	3.2970	2.1100	2.1057
N5	3.7260	3.4511	2.6618	1.1734		4.6591	3.1260	4.1340	3.1900	3.1769
H6	1.0867	2.0227	3.2679	3.8902	4.6591		1.7825	1.7842	4.0332	3.5836
H7	1.0935	2.0906	2.6856	2.6322	3.1260	1.7825		1.7881	3.6728	3.0415
H8	1.0952	2.0860	2.6195	3.2970	4.1340	1.7842	1.7881		3.5823	2.3959
H9	3.2810	2.0181	1.0890	2.1100	3.1900	4.0332	3.6728	3.5823		1.7798
H10	2.6217	2.0820	1.0969	2.1057	3.1769	3.5836	3.0415	2.3959	1.7798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.587	O2	C1	H6	106.101
O2	C1	H7	111.099	O2	C1	H8	110.612
O2	C3	C4	112.270	O2	C3	H9	106.892
O2	C3	H10	111.562	C3	C4	N5	179.392
C4	C3	H9	108.917	C4	C3	H10	108.117
H6	C1	H7	109.688	H6	C1	H8	109.715
H7	C1	H8	109.568	H9	C3	H10	109.013

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: QCISD(T)=FULL/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)