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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	-247.025105
Energy at 298.15K	-247.030676
HF Energy	-246.769182
Nuclear repulsion energy	156.811162

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3200	18.18
2	A'	3038	3038	52.44
3	A'	3022	3022	23.39
4	A'	2318	2318	1.73
5	A'	1553	1553	2.76
6	A'	1533	1533	7.04
7	A'	1508	1508	1.36
8	A'	1436	1436	47.10
9	A'	1242	1242	47.19
10	A'	1175	1175	130.97
11	A'	1005	1005	32.06
12	A'	962	962	7.39
13	A'	545	545	1.42
14	A'	381	381	2.25
15	A'	181	181	2.31
16	A"	3098	3098	50.82
17	A"	3057	3057	33.38
18	A"	1526	1526	6.79
19	A"	1276	1276	3.32
20	A"	1199	1199	3.42
21	A"	1051	1051	1.84
22	A"	373	373	1.93
23	A"	231	231	4.43
24	A"	88	88	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	-2.133	-0.357	0.000
O2	-0.737	-0.606	0.000
C3	0.000	0.593	0.000
C4	1.432	0.270	0.000
N5	2.578	0.047	0.000
H6	-2.622	-1.328	0.000
H7	-2.441	0.203	0.891
H8	-2.441	0.203	-0.891
H9	-0.220	1.206	-0.886
H10	-0.220	1.206	0.886

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4179	2.3348	3.6199	4.7276	1.0874	1.0965	1.0965	2.6238	2.6238
O2	1.4179		1.4077	2.3397	3.3783	2.0184	2.0863	2.0863	2.0820	2.0820
C3	2.3348	1.4077		1.4685	2.6347	3.2504	2.6277	2.6277	1.0991	1.0991
C4	3.6199	2.3397	1.4685		1.1665	4.3579	3.9752	3.9752	2.0955	2.0955
N5	4.7276	3.3783	2.6347	1.1665		5.3782	5.0994	5.0994	3.1550	3.1550
H6	1.0874	2.0184	3.2504	4.3579	5.3782		1.7805	1.7805	3.6018	3.6018
H7	1.0965	2.0863	2.6277	3.9752	5.0994	1.7805		1.7820	3.0157	2.4369
H8	1.0965	2.0863	2.6277	3.9752	5.0994	1.7805	1.7820		2.4369	3.0157
H9	2.6238	2.0820	1.0991	2.0955	3.1550	3.6018	3.0157	2.4369		1.7710
H10	2.6238	2.0820	1.0991	2.0955	3.1550	3.6018	2.4369	3.0157	1.7710

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: B2PLYP=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	111.441	O2	C1	H6	106.608
O2	C1	H7	111.505	O2	C1	H8	111.505
O2	C3	C4	108.851	O2	C3	H9	111.720
O2	C3	H10	111.720	C3	C4	N5	178.290
C4	C3	H9	108.549	C4	C3	H10	108.549
H6	C1	H7	109.236	H6	C1	H8	109.236
H7	C1	H8	108.695	H9	C3	H10	107.354

	hartrees
Energy at 0K	-247.027609
Energy at 298.15K	-247.033281
HF Energy	-246.771347
Nuclear repulsion energy	159.664174

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3201	3201	18.79
2	A	3157	3157	6.08
3	A	3119	3119	37.55
4	A	3049	3049	42.29
5	A	3045	3045	27.54
6	A	2300	2300	1.86
7	A	1546	1546	8.85
8	A	1528	1528	5.93
9	A	1517	1517	2.80
10	A	1505	1505	0.49
11	A	1411	1411	19.42
12	A	1328	1328	6.70
13	A	1235	1235	38.41
14	A	1201	1201	8.62
15	A	1172	1172	108.33
16	A	1047	1047	6.96
17	A	955	955	31.52
18	A	908	908	20.01
19	A	599	599	2.05
20	A	395	395	2.61
21	A	361	361	1.29
22	A	258	258	10.35
23	A	179	179	4.08
24	A	119	119	8.83

Atom	x (Å)	y (Å)	z (Å)
C1	1.563	-0.775	0.138
O2	1.081	0.432	-0.440
C3	-0.060	0.934	0.210
C4	-1.245	0.064	0.038
N5	-2.163	-0.645	-0.097
H6	2.463	-1.040	-0.413
H7	0.832	-1.584	0.048
H8	1.813	-0.634	1.196
H9	-0.274	1.909	-0.229
H10	0.108	1.070	1.286

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4223	2.3576	2.9323	3.7354	1.0873	1.0942	1.0961	3.2725	2.6150
O2	1.4223		1.4049	2.4026	3.4347	2.0194	2.0892	2.0853	2.0146	2.0811
C3	2.3576	1.4049		1.4805	2.6477	3.2627	2.6758	2.6341	1.0903	1.0981
C4	2.9323	2.4026	1.4805		1.1674	3.8945	2.6509	3.3435	2.1021	2.0985
N5	3.7354	3.4347	2.6477	1.1674		4.6527	3.1415	4.1804	3.1793	3.1645
H6	1.0873	2.0194	3.2627	3.8945	4.6527		1.7797	1.7814	4.0268	3.5889
H7	1.0942	2.0892	2.6758	2.6509	3.1415	1.7797		1.7833	3.6738	3.0164
H8	1.0961	2.0853	2.6341	3.3435	4.1804	1.7814	1.7833		3.5850	2.4121
H9	3.2725	2.0146	1.0903	2.1021	3.1793	4.0268	3.6738	3.5850		1.7738
H10	2.6150	2.0811	1.0981	2.0985	3.1645	3.5889	3.0164	2.4121	1.7738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.999	O2	C1	H6	106.385
O2	C1	H7	111.569	O2	C1	H8	111.132
O2	C3	C4	112.725	O2	C3	H9	107.008
O2	C3	H10	111.906	C3	C4	N5	178.606
C4	C3	H9	108.761	C4	C3	H10	108.018
H6	C1	H7	109.337	H6	C1	H8	109.350
H7	C1	H8	109.010	H9	C3	H10	108.299

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: B2PLYP=FULL/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)