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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	-244.875001
Energy at 298.15K	-244.880728
HF Energy	-244.422196
Nuclear repulsion energy	155.367171

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3223	3034	17.17
2	A'	3096	2914	25.64
3	A'	3089	2908	20.86
4	A'	2443	2300	1.05
5	A'	1637	1541	2.74
6	A'	1625	1530	7.06
7	A'	1566	1474	1.43
8	A'	1482	1395	31.94
9	A'	1247	1174	18.79
10	A'	1154	1086	104.54
11	A'	977	919	5.19
12	A'	961	905	30.74
13	A'	589	554	1.12
14	A'	388	365	2.34
15	A'	189	178	0.88
16	A"	3137	2953	50.04
17	A"	3122	2939	26.35
18	A"	1609	1515	8.40
19	A"	1330	1252	0.75
20	A"	1217	1146	3.23
21	A"	1108	1043	2.77
22	A"	454	427	0.32
23	A"	231	218	6.26
24	A"	92	86	1.13

Atom	x (Å)	y (Å)	z (Å)
C1	-2.151	-0.438	0.000
O2	-0.706	-0.629	0.000
C3	0.000	0.637	0.000
C4	1.436	0.331	0.000
N5	2.568	0.089	0.000
H6	-2.580	-1.437	0.000
H7	-2.483	0.104	0.891
H8	-2.483	0.104	-0.891
H9	-0.243	1.232	-0.887
H10	-0.243	1.232	0.887

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4578	2.4051	3.6692	4.7484	1.0869	1.0945	1.0945	2.6865	2.6865
O2	1.4578		1.4500	2.3478	3.3517	2.0400	2.1187	2.1187	2.1134	2.1134
C3	2.4051	1.4500		1.4687	2.6255	3.3100	2.6913	2.6913	1.0954	1.0954
C4	3.6692	2.3478	1.4687		1.1569	4.3877	4.0258	4.0258	2.1026	2.1026
N5	4.7484	3.3517	2.6255	1.1569		5.3686	5.1287	5.1287	3.1617	3.1617
H6	1.0869	2.0400	3.3100	4.3877	5.3686		1.7829	1.7829	3.6565	3.6565
H7	1.0945	2.1187	2.6913	4.0258	5.1287	1.7829		1.7818	3.0738	2.5078
H8	1.0945	2.1187	2.6913	4.0258	5.1287	1.7829	1.7818		2.5078	3.0738
H9	2.6865	2.1134	1.0954	2.1026	3.1617	3.6565	3.0738	2.5078		1.7732
H10	2.6865	2.1134	1.0954	2.1026	3.1617	3.6565	2.5078	3.0738	1.7732

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: CISD/3-21G

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	111.612	O2	C1	H6	105.661
O2	C1	H7	111.432	O2	C1	H8	111.432
O2	C3	C4	107.105	O2	C3	H9	111.500
O2	C3	H10	111.500	C3	C4	N5	179.978
C4	C3	H9	109.314	C4	C3	H10	109.314
H6	C1	H7	109.643	H6	C1	H8	109.643
H7	C1	H8	108.975	H9	C3	H10	108.076

	hartrees
Energy at 0K	-244.878349
Energy at 298.15K	-244.884188
HF Energy	-244.425525
Nuclear repulsion energy	158.179284

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3226	3036	18.22
2	A	3198	3010	4.81
3	A	3154	2969	37.97
4	A	3109	2927	24.57
5	A	3098	2917	24.15
6	A	2426	2284	2.16
7	A	1632	1536	8.46
8	A	1610	1516	9.67
9	A	1599	1505	3.49
10	A	1565	1473	0.91
11	A	1456	1370	9.77
12	A	1369	1289	2.79
13	A	1249	1176	8.41
14	A	1219	1147	3.12
15	A	1165	1097	93.65
16	A	1084	1020	8.27
17	A	931	876	32.92
18	A	913	859	20.31
19	A	629	592	1.76
20	A	441	415	0.38
21	A	397	374	4.55
22	A	268	252	13.36
23	A	192	181	3.64
24	A	125	117	11.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.585	-0.786	0.143
O2	1.089	0.456	-0.447
C3	-0.095	0.951	0.219
C4	-1.257	0.053	0.042
N5	-2.149	-0.670	-0.106
H6	2.483	-1.038	-0.414
H7	0.853	-1.591	0.047
H8	1.832	-0.648	1.200
H9	-0.311	1.919	-0.230
H10	0.076	1.088	1.292

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4615	2.4174	2.9650	3.7442	1.0868	1.0926	1.0944	3.3244	2.6663
O2	1.4615		1.4456	2.4299	3.4452	2.0441	2.1194	2.1177	2.0368	2.1096
C3	2.4174	1.4456		1.4798	2.6373	3.3174	2.7190	2.6890	1.0890	1.0952
C4	2.9650	2.4299	1.4798		1.1578	3.9230	2.6753	3.3726	2.1100	2.1009
N5	3.7442	3.4452	2.6373	1.1578		4.6575	3.1443	4.1897	3.1779	3.1622
H6	1.0868	2.0441	3.3174	3.9230	4.6575		1.7825	1.7840	4.0731	3.6369
H7	1.0926	2.1194	2.7190	2.6753	3.1443	1.7825		1.7820	3.7092	3.0550
H8	1.0944	2.1177	2.6890	3.3726	4.1897	1.7840	1.7820		3.6371	2.4708
H9	3.3244	2.0368	1.0890	2.1100	3.1779	4.0731	3.7092	3.6371		1.7771
H10	2.6663	2.1096	1.0952	2.1009	3.1622	3.6369	3.0550	2.4708	1.7771

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.512	O2	C1	H6	105.730
O2	C1	H7	111.341	O2	C1	H8	111.082
O2	C3	C4	112.322	O2	C3	H9	106.091
O2	C3	H10	111.512	C3	C4	N5	178.611
C4	C3	H9	109.511	C4	C3	H10	108.430
H6	C1	H7	109.747	H6	C1	H8	109.743
H7	C1	H8	109.146	H9	C3	H10	108.904

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: CISD/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)