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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	-247.101745
Energy at 298.15K	-247.107333
HF Energy	-246.821181
Nuclear repulsion energy	157.151994

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	3179	20.32
2	A'	3020	3020	61.16
3	A'	3011	3011	24.53
4	A'	2306	2306	1.48
5	A'	1550	1550	5.58
6	A'	1531	1531	9.11
7	A'	1508	1508	0.04
8	A'	1442	1442	37.45
9	A'	1246	1246	36.89
10	A'	1166	1166	145.28
11	A'	1003	1003	36.84
12	A'	960	960	6.20
13	A'	549	549	1.46
14	A'	383	383	1.86
15	A'	182	182	2.17
16	A"	3073	3073	56.33
17	A"	3043	3043	38.91
18	A"	1522	1522	9.99
19	A"	1289	1289	3.81
20	A"	1202	1202	3.77
21	A"	1051	1051	2.38
22	A"	374	374	1.39
23	A"	233	233	4.64
24	A"	88	88	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-2.128	-0.361	0.000
O2	-0.734	-0.608	0.000
C3	0.000	0.590	0.000
C4	1.431	0.275	0.000
N5	2.570	0.056	0.000
H6	-2.616	-1.333	0.000
H7	-2.435	0.197	0.892
H8	-2.435	0.197	-0.892
H9	-0.223	1.200	-0.886
H10	-0.223	1.200	0.886

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4158	2.3312	3.6163	4.7167	1.0869	1.0965	1.0965	2.6177	2.6177
O2	1.4158		1.4052	2.3389	3.3702	2.0160	2.0830	2.0830	2.0775	2.0775
C3	2.3312	1.4052		1.4658	2.6247	3.2462	2.6232	2.6232	1.0988	1.0988
C4	3.6163	2.3389	1.4658		1.1592	4.3546	3.9693	3.9693	2.0927	2.0927
N5	4.7167	3.3702	2.6247	1.1592		5.3680	5.0861	5.0861	3.1458	3.1458
H6	1.0869	2.0160	3.2462	4.3546	5.3680		1.7804	1.7804	3.5949	3.5949
H7	1.0965	2.0830	2.6232	3.9693	5.0861	1.7804		1.7842	3.0102	2.4288
H8	1.0965	2.0830	2.6232	3.9693	5.0861	1.7804	1.7842		2.4288	3.0102
H9	2.6177	2.0775	1.0988	2.0927	3.1458	3.5949	3.0102	2.4288		1.7722
H10	2.6177	2.0775	1.0988	2.0927	3.1458	3.5949	2.4288	3.0102	1.7722

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: B2PLYP=FULL/6-311G*

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	111.455	O2	C1	H6	106.581
O2	C1	H7	111.386	O2	C1	H8	111.386
O2	C3	C4	109.090	O2	C3	H9	111.547
O2	C3	H10	111.547	C3	C4	N5	178.482
C4	C3	H9	108.531	C4	C3	H10	108.531
H6	C1	H7	109.264	H6	C1	H8	109.264
H7	C1	H8	108.903	H9	C3	H10	107.500

	hartrees
Energy at 0K	-247.104207
Energy at 298.15K	-247.109896
HF Energy	-246.823172
Nuclear repulsion energy	159.930025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3180	21.57
2	A	3144	3144	6.35
3	A	3093	3093	42.72
4	A	3033	3033	43.13
5	A	3028	3028	36.46
6	A	2287	2287	1.72
7	A	1543	1543	11.07
8	A	1526	1526	8.43
9	A	1515	1515	3.97
10	A	1504	1504	1.99
11	A	1414	1414	15.28
12	A	1337	1337	7.25
13	A	1239	1239	30.39
14	A	1202	1202	5.86
15	A	1164	1164	118.35
16	A	1049	1049	7.68
17	A	951	951	35.23
18	A	904	904	20.83
19	A	602	602	1.75
20	A	399	399	2.69
21	A	363	363	1.05
22	A	260	260	10.78
23	A	180	180	3.60
24	A	119	119	8.52

Atom	x (Å)	y (Å)	z (Å)
C1	1.569	-0.769	0.137
O2	1.077	0.432	-0.440
C3	-0.063	0.928	0.210
C4	-1.247	0.058	0.038
N5	-2.162	-0.642	-0.097
H6	2.475	-1.022	-0.407
H7	0.847	-1.586	0.039
H8	1.808	-0.626	1.197
H9	-0.278	1.903	-0.227
H10	0.109	1.063	1.285

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4203	2.3546	2.9359	3.7397	1.0869	1.0942	1.0962	3.2677	2.6085
O2	1.4203		1.4022	2.4016	3.4293	2.0174	2.0868	2.0820	2.0105	2.0763
C3	2.3546	1.4022		1.4787	2.6386	3.2588	2.6782	2.6248	1.0897	1.0979
C4	2.9359	2.4016	1.4787		1.1601	3.9006	2.6619	3.3382	2.1001	2.0985
N5	3.7397	3.4293	2.6386	1.1601		4.6623	3.1561	4.1756	3.1686	3.1584
H6	1.0869	2.0174	3.2588	3.9006	4.6623		1.7795	1.7816	4.0202	3.5787
H7	1.0942	2.0868	2.6782	2.6619	3.1561	1.7795		1.7849	3.6747	3.0188
H8	1.0962	2.0820	2.6248	3.3382	4.1756	1.7816	1.7849		3.5740	2.3974
H9	3.2677	2.0105	1.0897	2.1001	3.1686	4.0202	3.6747	3.5740		1.7725
H10	2.6085	2.0763	1.0979	2.0985	3.1584	3.5787	3.0188	2.3974	1.7725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.070	O2	C1	H6	106.390
O2	C1	H7	111.513	O2	C1	H8	110.997
O2	C3	C4	112.927	O2	C3	H9	106.908
O2	C3	H10	111.718	C3	C4	N5	178.870
C4	C3	H9	108.761	C4	C3	H10	108.156
H6	C1	H7	109.343	H6	C1	H8	109.392
H7	C1	H8	109.147	H9	C3	H10	108.237

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: B2PLYP=FULL/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)