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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	-246.716038
Energy at 298.15K	-246.721653
HF Energy	-245.816155
Nuclear repulsion energy	157.334516

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3192	3024	14.55
2	A'	3046	2886	38.84
3	A'	3039	2879	18.31
4	A'	2365	2240	0.95
5	A'	1550	1469	3.57
6	A'	1531	1451	6.73
7	A'	1511	1431	0.21
8	A'	1444	1368	43.50
9	A'	1261	1195	64.28
10	A'	1197	1134	104.55
11	A'	1029	975	28.76
12	A'	962	911	7.66
13	A'	549	520	1.75
14	A'	388	368	2.46
15	A'	183	174	2.74
16	A"	3104	2940	37.40
17	A"	3076	2914	23.97
18	A"	1522	1442	7.18
19	A"	1288	1221	3.48
20	A"	1207	1143	3.18
21	A"	1056	1001	1.70
22	A"	377	357	2.71
23	A"	234	222	3.89
24	A"	88	84	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-2.126	-0.330	0.000
O2	-0.739	-0.599	0.000
C3	0.000	0.589	0.000
C4	1.433	0.250	0.000
N5	2.569	0.021	0.000
H6	-2.635	-1.292	0.000
H7	-2.424	0.236	0.892
H8	-2.424	0.236	-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		1.4125	2.3161	3.6058	4.7078	1.0891	1.0975	1.0975	2.6064	2.6064
O2	1.4125		1.3996	2.3324	3.3657	2.0186	2.0811	2.0811	2.0757	2.0757
C3	2.3161	1.3996		1.4726	2.6310	3.2381	2.6069	2.6069	1.0990	1.0990
C4	3.6058	2.3324	1.4726		1.1587	4.3507	3.9588	3.9588	2.0982	2.0982
N5	4.7078	3.3657	2.6310	1.1587		5.3670	5.0764	5.0764	3.1498	3.1498
H6	1.0891	2.0186	3.2381	4.3507	5.3670		1.7824	1.7824	3.5885	3.5885
H7	1.0975	2.0811	2.6069	3.9588	5.0764	1.7824		1.7836	2.9976	2.4128
H8	1.0975	2.0811	2.6069	3.9588	5.0764	1.7824	1.7836		2.4128	2.9976
H9	2.6064	2.0757	1.0990	2.0982	3.1498	3.5885	2.9976	2.4128		1.7739
H10	2.6064	2.0757	1.0990	2.0982	3.1498	3.5885	2.4128	2.9976	1.7739

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: QCISD/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	110.899	O2	C1	H6	106.883
O2	C1	H7	111.403	O2	C1	H8	111.403
O2	C3	C4	108.568	O2	C3	H9	111.787
O2	C3	H10	111.787	C3	C4	N5	178.093
C4	C3	H9	108.488	C4	C3	H10	108.488
H6	C1	H7	109.207	H6	C1	H8	109.207
H7	C1	H8	108.688	H9	C3	H10	107.624

	hartrees
Energy at 0K	-246.718667
Energy at 298.15K	-246.724404
HF Energy	-245.817817
Nuclear repulsion energy	160.208684

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3194	3026	14.94
2	A	3160	2994	4.53
3	A	3120	2956	28.86
4	A	3062	2901	23.06
5	A	3052	2892	28.17
6	A	2349	2225	1.48
7	A	1541	1460	8.47
8	A	1525	1444	5.73
9	A	1519	1439	3.22
10	A	1505	1426	0.84
11	A	1421	1346	18.93
12	A	1342	1271	7.68
13	A	1254	1188	62.12
14	A	1210	1146	13.10
15	A	1193	1130	73.52
16	A	1055	999	6.56
17	A	978	926	27.14
18	A	910	862	19.56
19	A	602	570	1.52
20	A	405	383	2.45
21	A	371	352	1.74
22	A	267	253	10.69
23	A	183	173	4.19
24	A	121	114	8.34

Atom	x (Å)	y (Å)	z (Å)
C1	1.551	-0.774	0.137
O2	1.081	0.431	-0.441
C3	-0.049	0.928	0.212
C4	-1.238	0.057	0.034
N5	-2.163	-0.631	-0.096
H6	2.446	-1.056	-0.416
H7	0.808	-1.575	0.054
H8	1.807	-0.632	1.194
H9	-0.269	1.906	-0.220
H10	0.119	1.054	1.289

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4166	2.3372	2.9122	3.7238	1.0890	1.0958	1.0972	3.2590	2.5923
O2	1.4166		1.3961	2.3969	3.4306	2.0187	2.0844	2.0807	2.0114	2.0749
C3	2.3372	1.3961		1.4849	2.6444	3.2488	2.6503	2.6158	1.0910	1.0982
C4	2.9122	2.3969	1.4849		1.1596	3.8749	2.6172	3.3303	2.1030	2.1009
N5	3.7238	3.4306	2.6444	1.1596		4.6394	3.1206	4.1738	3.1679	3.1573
H6	1.0890	2.0187	3.2488	3.8749	4.6394		1.7818	1.7835	4.0226	3.5739
H7	1.0958	2.0844	2.6503	2.6172	3.1206	1.7818		1.7851	3.6538	2.9853
H8	1.0972	2.0807	2.6158	3.3303	4.1738	1.7835	1.7851		3.5703	2.3871
H9	3.2590	2.0114	1.0910	2.1030	3.1679	4.0226	3.6538	3.5703		1.7757
H10	2.5923	2.0749	1.0982	2.1009	3.1573	3.5739	2.9853	2.3871	1.7757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.390	O2	C1	H6	106.619
O2	C1	H7	111.485	O2	C1	H8	111.093
O2	C3	C4	112.568	O2	C3	H9	107.309
O2	C3	H10	112.031	C3	C4	N5	179.428
C4	C3	H9	108.488	C4	C3	H10	107.909
H6	C1	H7	109.283	H6	C1	H8	109.332
H7	C1	H8	108.976	H9	C3	H10	108.411

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)