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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	-246.713935
Energy at 298.15K	-246.719554
HF Energy	-245.816389
Nuclear repulsion energy	157.400922

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	3022	14.22
2	A'	3050	2884	37.76
3	A'	3043	2877	17.58
4	A'	2378	2249	1.22
5	A'	1551	1466	3.72
6	A'	1532	1449	6.66
7	A'	1513	1430	0.17
8	A'	1446	1367	43.30
9	A'	1264	1195	65.88
10	A'	1200	1134	102.05
11	A'	1032	976	28.81
12	A'	964	911	7.78
13	A'	550	520	1.74
14	A'	389	368	2.46
15	A'	184	174	2.72
16	A"	3107	2938	36.83
17	A"	3081	2913	22.94
18	A"	1523	1440	7.26
19	A"	1290	1220	3.47
20	A"	1208	1142	3.19
21	A"	1057	1000	1.72
22	A"	377	357	2.68
23	A"	234	221	3.92
24	A"	89	84	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-2.125	-0.331	0.000
O2	-0.739	-0.599	0.000
C3	0.000	0.589	0.000
C4	1.433	0.251	0.000
N5	2.568	0.022	0.000
H6	-2.634	-1.293	0.000
H7	-2.424	0.235	0.892
H8	-2.424	0.235	-0.892
H9	-0.213	1.202	-0.887
H10	-0.213	1.202	0.887

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4119	2.3156	3.6051	4.7060	1.0888	1.0973	1.0973	2.6059	2.6059
O2	1.4119		1.3990	2.3320	3.3644	2.0181	2.0804	2.0804	2.0748	2.0748
C3	2.3156	1.3990		1.4722	2.6294	3.2374	2.6065	2.6065	1.0987	1.0987
C4	3.6051	2.3320	1.4722		1.1575	4.3499	3.9581	3.9581	2.0975	2.0975
N5	4.7060	3.3644	2.6294	1.1575		5.3652	5.0746	5.0746	3.1479	3.1479
H6	1.0888	2.0181	3.2374	4.3499	5.3652		1.7819	1.7819	3.5878	3.5878
H7	1.0973	2.0804	2.6065	3.9581	5.0746	1.7819		1.7832	2.9973	2.4127
H8	1.0973	2.0804	2.6065	3.9581	5.0746	1.7819	1.7832		2.4127	2.9973
H9	2.6059	2.0748	1.0987	2.0975	3.1479	3.5878	2.9973	2.4127		1.7735
H10	2.6059	2.0748	1.0987	2.0975	3.1479	3.5878	2.4127	2.9973	1.7735

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: CCSD/6-31G(2df,p)

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	110.935	O2	C1	H6	106.902
O2	C1	H7	111.406	O2	C1	H8	111.406
O2	C3	C4	108.596	O2	C3	H9	111.784
O2	C3	H10	111.784	C3	C4	N5	178.090
C4	C3	H9	108.473	C4	C3	H10	108.473
H6	C1	H7	109.193	H6	C1	H8	109.193
H7	C1	H8	108.692	H9	C3	H10	107.631

	hartrees
Energy at 0K	-246.716511
Energy at 298.15K	-246.722250
HF Energy	-245.818074
Nuclear repulsion energy	160.257049

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3196	3022	14.59
2	A	3163	2990	4.30
3	A	3124	2954	28.39
4	A	3067	2900	22.10
5	A	3056	2889	27.65
6	A	2363	2235	1.79
7	A	1542	1458	8.45
8	A	1526	1443	5.78
9	A	1521	1438	3.26
10	A	1506	1424	0.87
11	A	1423	1345	18.85
12	A	1344	1270	7.78
13	A	1255	1187	63.20
14	A	1211	1145	13.86
15	A	1195	1130	71.03
16	A	1056	998	6.61
17	A	980	926	27.15
18	A	912	863	19.42
19	A	603	571	1.59
20	A	405	383	2.49
21	A	371	351	1.69
22	A	267	252	10.73
23	A	183	173	4.22
24	A	120	113	8.35

Atom	x (Å)	y (Å)	z (Å)
C1	1.552	-0.773	0.136
O2	1.080	0.432	-0.440
C3	-0.051	0.928	0.211
C4	-1.239	0.056	0.034
N5	-2.161	-0.632	-0.096
H6	2.447	-1.054	-0.416
H7	0.810	-1.574	0.055
H8	1.808	-0.630	1.194
H9	-0.272	1.905	-0.220
H10	0.117	1.055	1.288

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4162	2.3383	2.9134	3.7232	1.0889	1.0955	1.0970	3.2599	2.5937
O2	1.4162		1.3959	2.3963	3.4285	2.0194	2.0835	2.0798	2.0119	2.0742
C3	2.3383	1.3959		1.4842	2.6424	3.2501	2.6509	2.6170	1.0909	1.0979
C4	2.9134	2.3963	1.4842		1.1582	3.8761	2.6186	3.3315	2.1021	2.1000
N5	3.7232	3.4285	2.6424	1.1582		4.6389	3.1206	4.1733	3.1660	3.1551
H6	1.0889	2.0194	3.2501	3.8761	4.6389		1.7813	1.7829	4.0239	3.5754
H7	1.0955	2.0835	2.6509	2.6186	3.1206	1.7813		1.7846	3.6544	2.9861
H8	1.0970	2.0798	2.6170	3.3315	4.1733	1.7829	1.7846		3.5713	2.3891
H9	3.2599	2.0119	1.0909	2.1021	3.1660	4.0239	3.6544	3.5713		1.7750
H10	2.5937	2.0742	1.0979	2.1000	3.1551	3.5754	2.9861	2.3891	1.7750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.513	O2	C1	H6	106.713
O2	C1	H7	111.464	O2	C1	H8	111.063
O2	C3	C4	112.578	O2	C3	H9	107.370
O2	C3	H10	112.009	C3	C4	N5	179.388
C4	C3	H9	108.470	C4	C3	H10	107.903
H6	C1	H7	109.269	H6	C1	H8	109.307
H7	C1	H8	108.972	H9	C3	H10	108.384

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: CCSD/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)