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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	-247.080674
Energy at 298.15K	-247.086291
HF Energy	-246.783409
Nuclear repulsion energy	157.348550

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	3179	15.04
2	A'	3023	3023	46.26
3	A'	3008	3008	20.88
4	A'	2316	2316	1.06
5	A'	1536	1536	4.76
6	A'	1516	1516	5.74
7	A'	1496	1496	0.49
8	A'	1427	1427	41.54
9	A'	1240	1240	46.48
10	A'	1175	1175	129.67
11	A'	1007	1007	28.36
12	A'	958	958	6.64
13	A'	551	551	1.92
14	A'	384	384	2.30
15	A'	185	185	2.52
16	A"	3080	3080	42.41
17	A"	3040	3040	26.91
18	A"	1510	1510	7.18
19	A"	1275	1275	3.60
20	A"	1197	1197	3.11
21	A"	1048	1048	1.42
22	A"	391	391	2.18
23	A"	233	233	3.79
24	A"	90	90	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-2.124	-0.355	0.000
O2	-0.735	-0.605	0.000
C3	0.000	0.588	0.000
C4	1.429	0.268	0.000
N5	2.568	0.049	0.000
H6	-2.619	-1.324	0.000
H7	-2.432	0.207	0.891
H8	-2.432	0.207	-0.891
H9	-0.221	1.202	-0.885
H10	-0.221	1.202	0.885

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4120	2.3239	3.6072	4.7097	1.0882	1.0972	1.0972	2.6127	2.6127
O2	1.4120		1.4011	2.3330	3.3669	2.0170	2.0821	2.0821	2.0765	2.0765
C3	2.3239	1.4011		1.4642	2.6239	3.2427	2.6181	2.6181	1.0996	1.0996
C4	3.6072	2.3330	1.4642		1.1600	4.3498	3.9629	3.9629	2.0924	2.0924
N5	4.7097	3.3669	2.6239	1.1600		5.3661	5.0814	5.0814	3.1451	3.1451
H6	1.0882	2.0170	3.2427	4.3498	5.3661		1.7809	1.7809	3.5932	3.5932
H7	1.0972	2.0821	2.6181	3.9629	5.0814	1.7809		1.7815	3.0051	2.4243
H8	1.0972	2.0821	2.6181	3.9629	5.0814	1.7809	1.7815		2.4243	3.0051
H9	2.6127	2.0765	1.0996	2.0924	3.1451	3.5932	3.0051	2.4243		1.7700
H10	2.6127	2.0765	1.0996	2.0924	3.1451	3.5932	2.4243	3.0051	1.7700

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: B2PLYP=FULL/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	111.399	O2	C1	H6	106.841
O2	C1	H7	111.537	O2	C1	H8	111.537
O2	C3	C4	108.998	O2	C3	H9	111.704
O2	C3	H10	111.704	C3	C4	N5	178.228
C4	C3	H9	108.570	C4	C3	H10	108.570
H6	C1	H7	109.158	H6	C1	H8	109.158
H7	C1	H8	108.557	H9	C3	H10	107.196

	hartrees
Energy at 0K	-247.083238
Energy at 298.15K	-247.088954
HF Energy	-246.785351
Nuclear repulsion energy	160.171815

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3180	15.39
2	A	3136	3136	4.60
3	A	3101	3101	31.04
4	A	3034	3034	35.96
5	A	3030	3030	24.64
6	A	2299	2299	1.30
7	A	1530	1530	8.52
8	A	1511	1511	6.52
9	A	1501	1501	2.32
10	A	1489	1489	1.92
11	A	1403	1403	16.96
12	A	1327	1327	7.07
13	A	1233	1233	36.83
14	A	1198	1198	6.18
15	A	1170	1170	106.67
16	A	1044	1044	6.26
17	A	957	957	28.50
18	A	906	906	16.75
19	A	603	603	1.58
20	A	397	397	1.77
21	A	378	378	2.10
22	A	263	263	10.04
23	A	182	182	3.71
24	A	120	120	8.20

Atom	x (Å)	y (Å)	z (Å)
C1	1.559	-0.770	0.136
O2	1.079	0.433	-0.437
C3	-0.059	0.927	0.209
C4	-1.240	0.058	0.036
N5	-2.159	-0.638	-0.096
H6	2.454	-1.044	-0.420
H7	0.823	-1.577	0.055
H8	1.818	-0.631	1.192
H9	-0.278	1.903	-0.228
H10	0.106	1.064	1.286

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4168	2.3469	2.9207	3.7284	1.0882	1.0950	1.0967	3.2640	2.6076
O2	1.4168		1.3988	2.3958	3.4279	2.0181	2.0850	2.0814	2.0110	2.0767
C3	2.3469	1.3988		1.4762	2.6370	3.2554	2.6595	2.6302	1.0910	1.0985
C4	2.9207	2.3958	1.4762		1.1608	3.8813	2.6318	3.3406	2.0976	2.0946
N5	3.7284	3.4279	2.6370	1.1608		4.6426	3.1304	4.1809	3.1647	3.1530
H6	1.0882	2.0181	3.2554	3.8813	4.6426		1.7804	1.7820	4.0227	3.5868
H7	1.0950	2.0850	2.6595	2.6318	3.1304	1.7804		1.7830	3.6606	3.0005
H8	1.0967	2.0814	2.6302	3.3406	4.1809	1.7820	1.7830		3.5814	2.4103
H9	3.2640	2.0110	1.0910	2.0976	3.1647	4.0227	3.6606	3.5814		1.7730
H10	2.6076	2.0767	1.0985	2.0946	3.1530	3.5868	3.0005	2.4103	1.7730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.919	O2	C1	H6	106.605
O2	C1	H7	111.567	O2	C1	H8	111.165
O2	C3	C4	112.853	O2	C3	H9	107.094
O2	C3	H10	111.962	C3	C4	N5	179.255
C4	C3	H9	108.658	C4	C3	H10	107.985
H6	C1	H7	109.279	H6	C1	H8	109.288
H7	C1	H8	108.884	H9	C3	H10	108.149

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)