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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	-246.586791
Energy at 298.15K	-246.592395
HF Energy	-245.798631
Nuclear repulsion energy	157.270562

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3262	3262	18.99
2	A'	3104	3104	47.26
3	A'	3096	3096	17.36
4	A'	2468	2468	0.62
5	A'	1585	1585	1.79
6	A'	1569	1569	6.52
7	A'	1539	1539	1.14
8	A'	1467	1467	52.18
9	A'	1275	1275	69.53
10	A'	1212	1212	96.71
11	A'	1040	1040	30.17
12	A'	985	985	10.06
13	A'	555	555	1.23
14	A'	389	389	2.33
15	A'	183	183	2.51
16	A"	3170	3170	46.79
17	A"	3138	3138	30.35
18	A"	1559	1559	6.13
19	A"	1303	1303	3.44
20	A"	1219	1219	4.80
21	A"	1071	1071	2.67
22	A"	373	373	2.29
23	A"	225	225	4.65
24	A"	86	86	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-2.129	-0.346	0.000
O2	-0.737	-0.603	0.000
C3	0.000	0.594	0.000
C4	1.433	0.261	0.000
N5	2.568	0.035	0.000
H6	-2.621	-1.311	0.000
H7	-2.429	0.214	0.888
H8	-2.429	0.214	-0.888
H9	-0.216	1.202	-0.883
H10	-0.216	1.202	0.883

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4158	2.3270	3.6135	4.7124	1.0835	1.0920	1.0920	2.6145	2.6145
O2	1.4158		1.4053	2.3357	3.3657	2.0133	2.0786	2.0786	2.0758	2.0758
C3	2.3270	1.4053		1.4714	2.6283	3.2403	2.6140	2.6140	1.0939	1.0939
C4	3.6135	2.3357	1.4714		1.1572	4.3488	3.9634	3.9634	2.0939	2.0939
N5	4.7124	3.3657	2.6283	1.1572		5.3611	5.0786	5.0786	3.1452	3.1452
H6	1.0835	2.0133	3.2403	4.3488	5.3611		1.7752	1.7752	3.5890	3.5890
H7	1.0920	2.0786	2.6140	3.9634	5.0786	1.7752		1.7767	3.0023	2.4237
H8	1.0920	2.0786	2.6140	3.9634	5.0786	1.7752	1.7767		2.4237	3.0023
H9	2.6145	2.0758	1.0939	2.0939	3.1452	3.5890	3.0023	2.4237		1.7669
H10	2.6145	2.0758	1.0939	2.0939	3.1452	3.5890	2.4237	3.0023	1.7669

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: MP3=FULL/6-31G**

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	111.147	O2	C1	H6	106.568
O2	C1	H7	111.304	O2	C1	H8	111.304
O2	C3	C4	108.549	O2	C3	H9	111.714
O2	C3	H10	111.714	C3	C4	N5	178.229
C4	C3	H9	108.521	C4	C3	H10	108.521
H6	C1	H7	109.367	H6	C1	H8	109.367
H7	C1	H8	108.884	H9	C3	H10	107.729

	hartrees
Energy at 0K	-246.589254
Energy at 298.15K	-246.594991
HF Energy	-245.800538
Nuclear repulsion energy	160.203858

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3263	3263	19.67
2	A	3224	3224	6.44
3	A	3187	3187	36.98
4	A	3121	3121	27.58
5	A	3111	3111	32.26
6	A	2453	2453	0.90
7	A	1578	1578	8.09
8	A	1562	1562	5.62
9	A	1552	1552	2.18
10	A	1538	1538	0.16
11	A	1441	1441	23.24
12	A	1355	1355	7.39
13	A	1266	1266	67.67
14	A	1225	1225	18.47
15	A	1209	1209	64.17
16	A	1069	1069	7.46
17	A	989	989	30.09
18	A	934	934	21.37
19	A	611	611	2.14
20	A	406	406	2.79
21	A	365	365	1.35
22	A	262	262	11.72
23	A	181	181	4.17
24	A	120	120	8.98

Atom	x (Å)	y (Å)	z (Å)
C1	1.552	-0.776	0.138
O2	1.081	0.433	-0.439
C3	-0.056	0.933	0.211
C4	-1.240	0.059	0.035
N5	-2.155	-0.638	-0.097
H6	2.454	-1.041	-0.400
H7	0.820	-1.578	0.036
H8	1.787	-0.638	1.195
H9	-0.273	1.905	-0.223
H10	0.113	1.062	1.284

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4197	2.3479	2.9158	3.7174	1.0835	1.0902	1.0918	3.2628	2.6007
O2	1.4197		1.4023	2.3980	3.4260	2.0147	2.0820	2.0776	2.0114	2.0743
C3	2.3479	1.4023		1.4825	2.6404	3.2516	2.6653	2.6141	1.0860	1.0931
C4	2.9158	2.3980	1.4825		1.1580	3.8788	2.6310	3.3156	2.0998	2.0965
N5	3.7174	3.4260	2.6404	1.1580		4.6373	3.1235	4.1485	3.1662	3.1525
H6	1.0835	2.0147	3.2516	3.8788	4.6373		1.7744	1.7758	4.0180	3.5697
H7	1.0902	2.0820	2.6653	2.6310	3.1235	1.7744		1.7778	3.6590	3.0044
H8	1.0918	2.0776	2.6141	3.3156	4.1485	1.7758	1.7778		3.5665	2.3879
H9	3.2628	2.0114	1.0860	2.0998	3.1662	4.0180	3.6590	3.5665		1.7690
H10	2.6007	2.0743	1.0931	2.0965	3.1525	3.5697	3.0044	2.3879	1.7690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.607	O2	C1	H6	106.412
O2	C1	H7	111.422	O2	C1	H8	110.955
O2	C3	C4	112.423	O2	C3	H9	107.191
O2	C3	H10	111.860	C3	C4	N5	179.124
C4	C3	H9	108.691	C4	C3	H10	108.024
H6	C1	H7	109.433	H6	C1	H8	109.438
H7	C1	H8	109.129	H9	C3	H10	108.547

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: MP3=FULL/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)