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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	-246.190516
Energy at 298.15K	-246.195897
HF Energy	-245.670276
Nuclear repulsion energy	154.227973

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3185	3185	16.36
2	A'	3029	3029	37.93
3	A'	3021	3021	16.21
4	A'	2399	2399	0.12
5	A'	1577	1577	2.19
6	A'	1564	1564	7.17
7	A'	1517	1517	0.63
8	A'	1444	1444	26.81
9	A'	1219	1219	18.15
10	A'	1116	1116	105.32
11	A'	977	977	1.51
12	A'	925	925	30.07
13	A'	524	524	0.28
14	A'	362	362	2.19
15	A'	162	162	1.49
16	A"	3092	3092	51.12
17	A"	3054	3054	29.21
18	A"	1551	1551	8.67
19	A"	1264	1264	1.95
20	A"	1179	1179	4.33
21	A"	1061	1061	3.20
22	A"	324	324	0.68
23	A"	202	202	6.89
24	A"	81	81	0.91

Atom	x (Å)	y (Å)	z (Å)
C1	-2.169	-0.456	0.000
O2	-0.717	-0.631	0.000
C3	0.000	0.636	0.000
C4	1.446	0.336	0.000
N5	2.595	0.112	0.000
H6	-2.581	-1.468	0.000
H7	-2.501	0.086	0.900
H8	-2.501	0.086	-0.900
H9	-0.256	1.232	-0.893
H10	-0.256	1.232	0.893

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4628	2.4285	3.7005	4.7979	1.0932	1.1018	1.1018	2.7030	2.7030
O2	1.4628		1.4560	2.3689	3.3941	2.0441	2.1232	2.1232	2.1167	2.1167
C3	2.4285	1.4560		1.4766	2.6478	3.3307	2.7145	2.7145	1.1036	1.1036
C4	3.7005	2.3689	1.4766		1.1712	4.4130	4.0559	4.0559	2.1204	2.1204
N5	4.7979	3.3941	2.6478	1.1712		5.4124	5.1752	5.1752	3.1910	3.1910
H6	1.0932	2.0441	3.3307	4.4130	5.4124		1.7978	1.7978	3.6738	3.6738
H7	1.1018	2.1232	2.7145	4.0559	5.1752	1.7978		1.8003	3.0936	2.5207
H8	1.1018	2.1232	2.7145	4.0559	5.1752	1.7978	1.8003		2.5207	3.0936
H9	2.7030	2.1167	1.1036	2.1204	3.1910	3.6738	3.0936	2.5207		1.7866
H10	2.7030	2.1167	1.1036	2.1204	3.1910	3.6738	2.5207	3.0936	1.7866

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	112.610	O2	C1	H6	105.295
O2	C1	H7	110.982	O2	C1	H8	110.982
O2	C3	C4	107.755	O2	C3	H9	110.825
O2	C3	H10	110.825	C3	C4	N5	179.329
C4	C3	H9	109.679	C4	C3	H10	109.679
H6	C1	H7	109.975	H6	C1	H8	109.975
H7	C1	H8	109.562	H9	C3	H10	108.074

	hartrees
Energy at 0K	-246.192849
Energy at 298.15K	-246.198359
HF Energy	-245.672494
Nuclear repulsion energy	156.983179

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3187	3187	17.30
2	A	3142	3142	5.19
3	A	3107	3107	40.15
4	A	3039	3039	27.27
5	A	3037	3037	25.63
6	A	2381	2381	0.34
7	A	1569	1569	8.87
8	A	1554	1554	10.21
9	A	1547	1547	2.56
10	A	1517	1517	0.31
11	A	1413	1413	8.68
12	A	1310	1310	2.77
13	A	1214	1214	12.27
14	A	1182	1182	4.38
15	A	1121	1121	84.24
16	A	1042	1042	11.50
17	A	931	931	34.12
18	A	875	875	17.18
19	A	580	580	4.14
20	A	377	377	4.86
21	A	324	324	0.83
22	A	233	233	12.89
23	A	165	165	4.40
24	A	110	110	10.98

Atom	x (Å)	y (Å)	z (Å)
C1	1.611	-0.786	0.145
O2	1.086	0.449	-0.448
C3	-0.101	0.961	0.215
C4	-1.272	0.060	0.044
N5	-2.166	-0.684	-0.102
H6	2.526	-1.006	-0.412
H7	0.895	-1.613	0.034
H8	1.845	-0.636	1.211
H9	-0.302	1.932	-0.250
H10	0.084	1.113	1.292

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4669	2.4467	3.0067	3.7870	1.0931	1.1001	1.1017	3.3471	2.6932
O2	1.4669		1.4529	2.4406	3.4618	2.0467	2.1265	2.1225	2.0410	2.1150
C3	2.4467	1.4529		1.4881	2.6598	3.3404	2.7660	2.7067	1.0956	1.1031
C4	3.0067	2.4406	1.4881		1.1722	3.9709	2.7379	3.4005	2.1291	2.1234
N5	3.7870	3.4618	2.6598	1.1722		4.7132	3.2020	4.2209	3.2160	3.2001
H6	1.0931	2.0467	3.3404	3.9709	4.7132		1.7966	1.7987	4.0806	3.6543
H7	1.1001	2.1265	2.7660	2.7379	3.2020	1.7966		1.8008	3.7526	3.1102
H8	1.1017	2.1225	2.7067	3.4005	4.2209	1.7987	1.8008		3.6522	2.4829
H9	3.3471	2.0410	1.0956	2.1291	3.2160	4.0806	3.7526	3.6522		1.7886
H10	2.6932	2.1150	1.1031	2.1234	3.2001	3.6543	3.1102	2.4829	1.7886

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.850	O2	C1	H6	105.223
O2	C1	H7	111.065	O2	C1	H8	110.645
O2	C3	C4	112.162	O2	C3	H9	105.566
O2	C3	H10	110.936	C3	C4	N5	177.744
C4	C3	H9	110.058	C4	C3	H10	109.158
H6	C1	H7	110.003	H6	C1	H8	110.074
H7	C1	H8	109.751	H9	C3	H10	108.872

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)