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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	-246.523366
Energy at 298.15K	-246.528939
HF Energy	-245.790012
Nuclear repulsion energy	156.915430

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3222	3024	16.55
2	A'	3069	2880	42.02
3	A'	3060	2872	15.81
4	A'	2460	2309	0.53
5	A'	1577	1480	2.47
6	A'	1560	1464	8.20
7	A'	1531	1437	0.28
8	A'	1460	1370	42.71
9	A'	1270	1192	66.39
10	A'	1206	1132	98.87
11	A'	1036	972	31.04
12	A'	984	923	10.86
13	A'	550	517	1.20
14	A'	388	364	2.45
15	A'	180	169	2.48
16	A"	3131	2938	43.51
17	A"	3097	2907	27.76
18	A"	1550	1455	7.91
19	A"	1297	1217	3.23
20	A"	1212	1138	3.67
21	A"	1068	1002	2.24
22	A"	364	341	2.20
23	A"	227	213	5.03
24	A"	87	82	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-2.133	-0.348	0.000
O2	-0.737	-0.604	0.000
C3	0.000	0.596	0.000
C4	1.436	0.262	0.000
N5	2.572	0.036	0.000
H6	-2.623	-1.321	0.000
H7	-2.435	0.213	0.895
H8	-2.435	0.213	-0.895
H9	-0.218	1.206	-0.889
H10	-0.218	1.206	0.889

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4192	2.3321	3.6200	4.7202	1.0899	1.0983	1.0983	2.6211	2.6211
O2	1.4192		1.4076	2.3384	3.3699	2.0184	2.0859	2.0859	2.0821	2.0821
C3	2.3321	1.4076		1.4740	2.6321	3.2490	2.6219	2.6219	1.1002	1.1002
C4	3.6200	2.3384	1.4740		1.1584	4.3567	3.9727	3.9727	2.1018	2.1018
N5	4.7202	3.3699	2.6321	1.1584		5.3696	5.0890	5.0890	3.1535	3.1535
H6	1.0899	2.0184	3.2490	4.3567	5.3696		1.7861	1.7861	3.6003	3.6003
H7	1.0983	2.0859	2.6219	3.9727	5.0890	1.7861		1.7890	3.0131	2.4288
H8	1.0983	2.0859	2.6219	3.9727	5.0890	1.7861	1.7890		2.4288	3.0131
H9	2.6211	2.0821	1.1002	2.1018	3.1535	3.6003	3.0131	2.4288		1.7774
H10	2.6211	2.0821	1.1002	2.1018	3.1535	3.6003	2.4288	3.0131	1.7774

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: MP3/6-31G*

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	111.174	O2	C1	H6	106.374
O2	C1	H7	111.263	O2	C1	H8	111.263
O2	C3	C4	108.461	O2	C3	H9	111.662
O2	C3	H10	111.662	C3	C4	N5	178.128
C4	C3	H9	108.605	C4	C3	H10	108.605
H6	C1	H7	109.413	H6	C1	H8	109.413
H7	C1	H8	109.063	H9	C3	H10	107.762

	hartrees
Energy at 0K	-246.525922
Energy at 298.15K	-246.531620
HF Energy	-245.791953
Nuclear repulsion energy	159.852134

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3223	3025	17.29
2	A	3182	2987	5.06
3	A	3148	2954	33.46
4	A	3082	2893	25.70
5	A	3076	2888	27.90
6	A	2446	2295	0.77
7	A	1567	1471	9.62
8	A	1553	1458	7.85
9	A	1546	1451	2.03
10	A	1530	1436	0.28
11	A	1432	1344	18.02
12	A	1348	1265	7.43
13	A	1261	1183	68.12
14	A	1218	1144	19.00
15	A	1202	1128	59.88
16	A	1066	1001	7.25
17	A	984	924	31.92
18	A	931	874	22.17
19	A	608	570	2.35
20	A	406	381	3.31
21	A	357	335	1.24
22	A	260	244	11.70
23	A	178	167	4.40
24	A	120	113	9.30

Atom	x (Å)	y (Å)	z (Å)
C1	1.555	-0.777	0.139
O2	1.080	0.432	-0.441
C3	-0.057	0.936	0.211
C4	-1.242	0.059	0.036
N5	-2.157	-0.641	-0.097
H6	2.462	-1.041	-0.406
H7	0.820	-1.584	0.038
H8	1.795	-0.635	1.201
H9	-0.273	1.912	-0.230
H10	0.116	1.071	1.288

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4232	2.3539	2.9215	3.7220	1.0899	1.0964	1.0981	3.2728	2.6093
O2	1.4232		1.4044	2.4000	3.4273	2.0199	2.0890	2.0848	2.0163	2.0806
C3	2.3539	1.4044		1.4850	2.6440	3.2609	2.6744	2.6225	1.0922	1.0994
C4	2.9215	2.4000	1.4850		1.1591	3.8888	2.6367	3.3258	2.1082	2.1060
N5	3.7220	3.4273	2.6440	1.1591		4.6459	3.1256	4.1593	3.1752	3.1641
H6	1.0899	2.0199	3.2609	3.8888	4.6459		1.7853	1.7869	4.0285	3.5823
H7	1.0964	2.0890	2.6744	2.6367	3.1256	1.7853		1.7902	3.6730	3.0179
H8	1.0981	2.0848	2.6225	3.3258	4.1593	1.7869	1.7902		3.5790	2.3948
H9	3.2728	2.0163	1.0922	2.1082	3.1752	4.0285	3.6730	3.5790		1.7787
H10	2.6093	2.0806	1.0994	2.1060	3.1641	3.5823	3.0179	2.3948	1.7787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.708	O2	C1	H6	106.218
O2	C1	H7	111.352	O2	C1	H8	110.904
O2	C3	C4	112.299	O2	C3	H9	107.060
O2	C3	H10	111.826	C3	C4	N5	179.098
C4	C3	H9	108.816	C4	C3	H10	108.236
H6	C1	H7	109.485	H6	C1	H8	109.503
H7	C1	H8	109.319	H9	C3	H10	108.503

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: MP3/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)