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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	-246.572418
Energy at 298.15K	-246.577989
HF Energy	-245.797581
Nuclear repulsion energy	156.866534

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3239	3037	20.29
2	A'	3084	2891	49.14
3	A'	3075	2883	18.18
4	A'	2395	2245	2.45
5	A'	1580	1481	1.20
6	A'	1564	1466	6.55
7	A'	1533	1437	1.24
8	A'	1462	1371	53.17
9	A'	1269	1190	69.45
10	A'	1205	1129	97.35
11	A'	1032	968	30.53
12	A'	977	916	9.42
13	A'	547	513	1.15
14	A'	386	362	2.33
15	A'	180	169	2.47
16	A"	3150	2953	49.21
17	A"	3117	2922	30.92
18	A"	1552	1455	5.61
19	A"	1296	1215	3.40
20	A"	1213	1138	4.95
21	A"	1069	1003	2.82
22	A"	362	339	2.30
23	A"	224	210	4.67
24	A"	85	79	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	-2.134	-0.344	0.000
O2	-0.739	-0.601	0.000
C3	0.000	0.597	0.000
C4	1.436	0.259	0.000
N5	2.576	0.030	0.000
H6	-2.626	-1.312	0.000
H7	-2.435	0.216	0.890
H8	-2.435	0.216	-0.890
H9	-0.216	1.206	-0.885
H10	-0.216	1.206	0.885

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4186	2.3326	3.6205	4.7252	1.0859	1.0943	1.0943	2.6209	2.6209
O2	1.4186		1.4077	2.3387	3.3746	2.0169	2.0827	2.0827	2.0796	2.0796
C3	2.3326	1.4077		1.4748	2.6378	3.2470	2.6208	2.6208	1.0963	1.0963
C4	3.6205	2.3387	1.4748		1.1633	4.3554	3.9722	3.9722	2.0996	2.0996
N5	4.7252	3.3746	2.6378	1.1633		5.3728	5.0933	5.0933	3.1565	3.1565
H6	1.0859	2.0169	3.2470	4.3554	5.3728		1.7790	1.7790	3.5970	3.5970
H7	1.0943	2.0827	2.6208	3.9722	5.0933	1.7790		1.7808	3.0100	2.4304
H8	1.0943	2.0827	2.6208	3.9722	5.0933	1.7790	1.7808		2.4304	3.0100
H9	2.6209	2.0796	1.0963	2.0996	3.1565	3.5970	3.0100	2.4304		1.7707
H10	2.6209	2.0796	1.0963	2.0996	3.1565	3.5970	2.4304	3.0100	1.7707

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: CCD/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	111.244	O2	C1	H6	106.527
O2	C1	H7	111.300	O2	C1	H8	111.300
O2	C3	C4	108.432	O2	C3	H9	111.700
O2	C3	H10	111.700	C3	C4	N5	178.142
C4	C3	H9	108.599	C4	C3	H10	108.599
H6	C1	H7	109.377	H6	C1	H8	109.377
H7	C1	H8	108.912	H9	C3	H10	107.725

	hartrees
Energy at 0K	-246.574780
Energy at 298.15K	-246.580480
HF Energy	-245.799540
Nuclear repulsion energy	159.763554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3240	3038	21.02
2	A	3201	3002	7.58
3	A	3167	2969	38.52
4	A	3100	2907	29.81
5	A	3091	2898	32.71
6	A	2381	2233	3.06
7	A	1572	1474	7.76
8	A	1556	1459	5.15
9	A	1547	1451	1.75
10	A	1532	1437	0.29
11	A	1436	1346	23.89
12	A	1348	1264	7.39
13	A	1260	1181	67.84
14	A	1219	1143	18.17
15	A	1202	1127	66.41
16	A	1066	999	7.23
17	A	982	921	30.12
18	A	926	868	21.36
19	A	603	565	2.22
20	A	404	378	2.93
21	A	355	333	1.28
22	A	259	243	11.36
23	A	177	166	4.19
24	A	118	111	8.79

Atom	x (Å)	y (Å)	z (Å)
C1	1.560	-0.775	0.139
O2	1.081	0.431	-0.443
C3	-0.055	0.934	0.212
C4	-1.243	0.059	0.037
N5	-2.165	-0.639	-0.097
H6	2.463	-1.039	-0.403
H7	0.830	-1.583	0.042
H8	1.799	-0.632	1.197
H9	-0.271	1.908	-0.224
H10	0.118	1.064	1.286

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4223	2.3531	2.9267	3.7345	1.0859	1.0924	1.0940	3.2686	2.6036
O2	1.4223		1.4047	2.4023	3.4349	2.0178	2.0861	2.0816	2.0143	2.0780
C3	2.3531	1.4047		1.4860	2.6498	3.2578	2.6734	2.6190	1.0884	1.0954
C4	2.9267	2.4023	1.4860		1.1639	3.8909	2.6449	3.3283	2.1053	2.1027
N5	3.7345	3.4349	2.6498	1.1639		4.6552	3.1430	4.1692	3.1768	3.1657
H6	1.0859	2.0178	3.2578	3.8909	4.6552		1.7780	1.7796	4.0237	3.5743
H7	1.0924	2.0861	2.6734	2.6449	3.1430	1.7780		1.7818	3.6698	3.0096
H8	1.0940	2.0816	2.6190	3.3283	4.1692	1.7796	1.7818		3.5708	2.3893
H9	3.2686	2.0143	1.0884	2.1053	3.1768	4.0237	3.6698	3.5708		1.7726
H10	2.6036	2.0780	1.0954	2.1027	3.1657	3.5743	3.0096	2.3893	1.7726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.679	O2	C1	H6	106.350
O2	C1	H7	111.437	O2	C1	H8	110.960
O2	C3	C4	112.380	O2	C3	H9	107.110
O2	C3	H10	111.838	C3	C4	N5	179.185
C4	C3	H9	108.749	C4	C3	H10	108.134
H6	C1	H7	109.420	H6	C1	H8	109.447
H7	C1	H8	109.171	H9	C3	H10	108.527

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: CCD/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)