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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	-246.873060
Energy at 298.15K	-246.878660
HF Energy	-245.879970
Nuclear repulsion energy	157.801349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3204	3041	11.94
2	A'	3053	2898	47.24
3	A'	3046	2892	19.15
4	A'	2235	2122	6.26
5	A'	1544	1465	6.49
6	A'	1525	1448	4.84
7	A'	1496	1421	0.26
8	A'	1427	1355	33.99
9	A'	1241	1179	59.14
10	A'	1185	1125	112.87
11	A'	1020	969	30.33
12	A'	969	920	7.05
13	A'	546	518	1.12
14	A'	380	360	1.90
15	A'	179	170	2.32
16	A"	3111	2953	35.28
17	A"	3074	2918	21.46
18	A"	1522	1445	8.55
19	A"	1283	1219	3.42
20	A"	1199	1138	3.74
21	A"	1046	993	2.00
22	A"	366	347	1.35
23	A"	233	221	3.62
24	A"	93	88	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-2.118	-0.328	0.000
O2	-0.736	-0.611	0.000
C3	0.000	0.580	0.000
C4	1.421	0.259	0.000
N5	2.564	0.036	0.000
H6	-2.636	-1.277	0.000
H7	-2.404	0.238	0.887
H8	-2.404	0.238	-0.887
H9	-0.220	1.185	-0.882
H10	-0.220	1.185	0.882

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4110	2.3041	3.5866	4.6963	1.0812	1.0901	1.0901	2.5825	2.5825
O2	1.4110		1.3999	2.3250	3.3627	2.0134	2.0715	2.0715	2.0666	2.0666
C3	2.3041	1.3999		1.4563	2.6216	3.2241	2.5850	2.5850	1.0921	1.0921
C4	3.5866	2.3250	1.4563		1.1656	4.3372	3.9260	3.9260	2.0801	2.0801
N5	4.6963	3.3627	2.6216	1.1656		5.3632	5.0510	5.0510	3.1389	3.1389
H6	1.0812	2.0134	3.2241	4.3372	5.3632		1.7706	1.7706	3.5603	3.5603
H7	1.0901	2.0715	2.5850	3.9260	5.0510	1.7706		1.7732	2.9657	2.3806
H8	1.0901	2.0715	2.5850	3.9260	5.0510	1.7706	1.7732		2.3806	2.9657
H9	2.5825	2.0666	1.0921	2.0801	3.1389	3.5603	2.9657	2.3806		1.7641
H10	2.5825	2.0666	1.0921	2.0801	3.1389	3.5603	2.3806	2.9657	1.7641

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: MP2=FULL/cc-pVTZ

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	110.110	O2	C1	H6	107.037
O2	C1	H7	111.191	O2	C1	H8	111.191
O2	C3	C4	108.965	O2	C3	H9	111.456
O2	C3	H10	111.456	C3	C4	N5	178.321
C4	C3	H9	108.576	C4	C3	H10	108.576
H6	C1	H7	109.265	H6	C1	H8	109.265
H7	C1	H8	108.847	H9	C3	H10	107.728

	hartrees
Energy at 0K	-246.875530
Energy at 298.15K	-246.881229
HF Energy	-245.881312
Nuclear repulsion energy	160.901380

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3204	3042	12.48
2	A	3165	3005	2.91
3	A	3126	2967	25.89
4	A	3061	2906	34.30
5	A	3059	2904	23.60
6	A	2217	2105	6.47
7	A	1541	1463	9.20
8	A	1524	1447	8.12
9	A	1505	1429	4.37
10	A	1495	1419	0.85
11	A	1405	1334	14.21
12	A	1331	1264	6.65
13	A	1236	1173	48.90
14	A	1200	1139	9.91
15	A	1180	1121	88.36
16	A	1040	987	7.62
17	A	970	921	29.70
18	A	920	874	14.00
19	A	602	571	1.91
20	A	394	374	2.81
21	A	356	338	1.03
22	A	260	247	9.69
23	A	179	170	3.94
24	A	117	111	8.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.536	-0.770	0.138
O2	1.072	0.425	-0.445
C3	-0.045	0.925	0.211
C4	-1.228	0.065	0.040
N5	-2.147	-0.631	-0.099
H6	2.426	-1.057	-0.405
H7	0.797	-1.566	0.060
H8	1.788	-0.623	1.189
H9	-0.266	1.900	-0.208
H10	0.124	1.037	1.284

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4091	2.3195	2.8892	3.6938	1.0811	1.0893	1.0902	3.2399	2.5642
O2	1.4091		1.3882	2.3780	3.4055	2.0081	2.0730	2.0690	2.0050	2.0646
C3	2.3195	1.3882		1.4730	2.6339	3.2270	2.6342	2.5909	1.0834	1.0918
C4	2.8892	2.3780	1.4730		1.1610	3.8481	2.6001	3.2998	2.0866	2.0781
N5	3.6938	3.4055	2.6339	1.1610		4.6033	3.0933	4.1408	3.1549	3.1385
H6	1.0811	2.0081	3.2270	3.8481	4.6033		1.7691	1.7704	4.0035	3.5410
H7	1.0893	2.0730	2.6342	2.6001	3.0933	1.7691		1.7740	3.6352	2.9546
H8	1.0902	2.0690	2.5909	3.2998	4.1408	1.7704	1.7740		3.5402	2.3529
H9	3.2399	2.0050	1.0834	2.0866	3.1549	4.0035	3.6352	3.5402		1.7664
H10	2.5642	2.0646	1.0918	2.0781	3.1385	3.5410	2.9546	2.3529	1.7664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.028	O2	C1	H6	106.753
O2	C1	H7	111.506	O2	C1	H8	111.117
O2	C3	C4	112.395	O2	C3	H9	107.795
O2	C3	H10	112.165	C3	C4	N5	178.908
C4	C3	H9	108.464	C4	C3	H10	107.312
H6	C1	H7	109.194	H6	C1	H8	109.248
H7	C1	H8	108.966	H9	C3	H10	108.599

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)