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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	-246.641936
Energy at 298.15K	-246.647494
HF Energy	-245.849802
Nuclear repulsion energy	156.927600

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	3043	16.13
2	A'	3038	2887	54.28
3	A'	3033	2881	19.21
4	A'	2212	2102	10.04
5	A'	1545	1468	4.52
6	A'	1523	1447	7.67
7	A'	1500	1425	0.55
8	A'	1434	1363	38.26
9	A'	1246	1184	50.63
10	A'	1182	1124	118.59
11	A'	1019	968	34.26
12	A'	963	915	5.47
13	A'	545	518	0.97
14	A'	381	362	1.57
15	A'	178	170	2.06
16	A"	3106	2951	45.22
17	A"	3075	2922	30.42
18	A"	1508	1433	8.31
19	A"	1283	1219	4.22
20	A"	1202	1143	4.42
21	A"	1046	994	2.84
22	A"	357	340	1.19
23	A"	228	217	4.01
24	A"	82	78	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-2.128	-0.318	0.000
O2	-0.742	-0.605	0.000
C3	0.000	0.589	0.000
C4	1.430	0.255	0.000
N5	2.577	0.009	0.000
H6	-2.645	-1.277	0.000
H7	-2.418	0.250	0.894
H8	-2.418	0.250	-0.894
H9	-0.216	1.199	-0.890
H10	-0.216	1.199	0.890

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4160	2.3139	3.6042	4.7168	1.0891	1.0983	1.0983	2.5984	2.5984
O2	1.4160		1.4060	2.3357	3.3751	2.0181	2.0831	2.0831	2.0792	2.0792
C3	2.3139	1.4060		1.4685	2.6414	3.2370	2.5999	2.5999	1.1002	1.1002
C4	3.6042	2.3357	1.4685		1.1731	4.3530	3.9501	3.9501	2.0959	2.0959
N5	4.7168	3.3751	2.6414	1.1731		5.3777	5.0797	5.0797	3.1636	3.1636
H6	1.0891	2.0181	3.2370	4.3530	5.3777		1.7844	1.7844	3.5808	3.5808
H7	1.0983	2.0831	2.5999	3.9501	5.0797	1.7844		1.7883	2.9884	2.3974
H8	1.0983	2.0831	2.5999	3.9501	5.0797	1.7844	1.7883		2.3974	2.9884
H9	2.5984	2.0792	1.1002	2.0959	3.1636	3.5808	2.9884	2.3974		1.7799
H10	2.5984	2.0792	1.1002	2.0959	3.1636	3.5808	2.3974	2.9884	1.7799

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: MP2/6-311G**

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	110.160	O2	C1	H6	106.606
O2	C1	H7	111.267	O2	C1	H8	111.267
O2	C3	C4	108.677	O2	C3	H9	111.542
O2	C3	H10	111.542	C3	C4	N5	178.916
C4	C3	H9	108.509	C4	C3	H10	108.509
H6	C1	H7	109.326	H6	C1	H8	109.326
H7	C1	H8	108.997	H9	C3	H10	107.973

	hartrees
Energy at 0K	-246.644588
Energy at 298.15K	-246.650285
HF Energy	-245.851419
Nuclear repulsion energy	159.940125

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3203	3043	16.95
2	A	3166	3009	4.70
3	A	3120	2965	35.34
4	A	3054	2902	32.07
5	A	3044	2893	35.66
6	A	2193	2084	10.27
7	A	1536	1459	9.67
8	A	1515	1439	4.82
9	A	1507	1432	5.42
10	A	1496	1421	1.03
11	A	1407	1337	17.62
12	A	1332	1266	6.81
13	A	1238	1177	47.24
14	A	1206	1146	9.56
15	A	1179	1121	92.51
16	A	1042	990	8.19
17	A	969	921	30.42
18	A	912	867	17.69
19	A	601	571	1.83
20	A	400	380	2.75
21	A	350	332	0.90
22	A	262	249	9.53
23	A	179	170	3.98
24	A	119	113	7.81

Atom	x (Å)	y (Å)	z (Å)
C1	1.530	-0.788	0.139
O2	1.090	0.430	-0.442
C3	-0.043	0.938	0.211
C4	-1.232	0.072	0.040
N5	-2.158	-0.635	-0.101
H6	2.444	-1.066	-0.384
H7	0.785	-1.583	0.017
H8	1.746	-0.657	1.208
H9	-0.255	1.914	-0.228
H10	0.132	1.067	1.289

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4194	2.3361	2.8940	3.6989	1.0891	1.0965	1.0983	3.2594	2.5915
O2	1.4194		1.4029	2.3982	3.4355	2.0190	2.0874	2.0819	2.0145	2.0782
C3	2.3361	1.4029		1.4805	2.6543	3.2490	2.6606	2.5957	1.0915	1.0998
C4	2.8940	2.3982	1.4805		1.1739	3.8711	2.6088	3.2802	2.1023	2.1000
N5	3.6989	3.4355	2.6543	1.1739		4.6309	3.0941	4.1172	3.1838	3.1739
H6	1.0891	2.0190	3.2490	3.8711	4.6309		1.7832	1.7855	4.0243	3.5626
H7	1.0965	2.0874	2.6606	2.6088	3.0941	1.7832		1.7885	3.6571	3.0111
H8	1.0983	2.0819	2.5957	3.2802	4.1172	1.7855	1.7885		3.5608	2.3626
H9	3.2594	2.0145	1.0915	2.1023	3.1838	4.0243	3.6571	3.5608		1.7806
H10	2.5915	2.0782	1.0998	2.1000	3.1739	3.5626	3.0111	2.3626	1.7806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.736	O2	C1	H6	106.450
O2	C1	H7	111.491	O2	C1	H8	110.925
O2	C3	C4	112.526	O2	C3	H9	107.071
O2	C3	H10	111.707	C3	C4	N5	178.707
C4	C3	H9	108.699	C4	C3	H10	108.042
H6	C1	H7	109.345	H6	C1	H8	109.423
H7	C1	H8	109.152	H9	C3	H10	108.699

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: MP2/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)