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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	-242.980967
Energy at 298.15K	-242.986330
HF Energy	-242.659853
Nuclear repulsion energy	152.042305

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3526	3135	1.41
2	A'	3323	2953	5.09
3	A'	3317	2948	9.13
4	A'	2113	1878	56.54
5	A'	1722	1531	3.22
6	A'	1696	1507	0.18
7	A'	1638	1456	10.26
8	A'	1512	1344	43.99
9	A'	1306	1161	6.94
10	A'	1262	1122	8.71
11	A'	1064	945	2.58
12	A'	978	870	2.56
13	A'	539	479	0.29
14	A'	417	370	0.67
15	A'	174	154	1.49
16	A"	3475	3089	9.90
17	A"	3423	3043	4.78
18	A"	1699	1511	2.98
19	A"	1336	1187	1.47
20	A"	1230	1093	4.65
21	A"	1094	972	2.43
22	A"	347	309	0.80
23	A"	258	230	2.22
24	A"	99	88	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-2.189	-0.244	0.000
O2	-0.780	-0.640	0.000
C3	0.000	0.604	0.000
C4	1.473	0.232	0.000
N5	2.665	-0.060	0.000
H6	-2.782	-1.179	0.000
H7	-2.459	0.351	0.901
H8	-2.459	0.351	-0.901
H9	-0.212	1.231	-0.901
H10	-0.212	1.231	0.901

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4636	2.3469	3.6927	4.8570	1.1080	1.1129	1.1129	2.6251	2.6251
O2	1.4636		1.4678	2.4157	3.4931	2.0735	2.1482	2.1482	2.1524	2.1524
C3	2.3469	1.4678		1.5196	2.7463	3.3042	2.6314	2.6314	1.1183	1.1183
C4	3.6927	2.4157	1.5196		1.2267	4.4830	4.0364	4.0364	2.1569	2.1569
N5	4.8570	3.4931	2.7463	1.2267		5.5605	5.2191	5.2191	3.2798	3.2798
H6	1.1080	2.0735	3.3042	4.4830	5.5605		1.8049	1.8049	3.6362	3.6362
H7	1.1129	2.1482	2.6314	4.0364	5.2191	1.8049		1.8020	3.0119	2.4130
H8	1.1129	2.1482	2.6314	4.0364	5.2191	1.8049	1.8020		2.4130	3.0119
H9	2.6251	2.1524	1.1183	2.1569	3.2798	3.6362	3.0119	2.4130		1.8029
H10	2.6251	2.1524	1.1183	2.1569	3.2798	3.6362	2.4130	3.0119	1.8029

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: MP2=FULL/STO-3G

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	106.378	O2	C1	H6	106.657
O2	C1	H7	112.264	O2	C1	H8	112.264
O2	C3	C4	107.914	O2	C3	H9	111.960
O2	C3	H10	111.960	C3	C4	N5	179.576
C4	C3	H9	108.750	C4	C3	H10	108.750
H6	C1	H7	108.720	H6	C1	H8	108.720
H7	C1	H8	108.111	H9	C3	H10	107.428

	hartrees
Energy at 0K	-242.982604
Energy at 298.15K	-242.988051
HF Energy	-242.660840
Nuclear repulsion energy	154.763599

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3528	3136	1.22
2	A	3481	3094	8.03
3	A	3469	3084	0.91
4	A	3346	2974	4.53
5	A	3321	2952	7.60
6	A	2097	1864	55.62
7	A	1719	1528	3.86
8	A	1699	1510	2.80
9	A	1665	1480	1.47
10	A	1637	1455	6.46
11	A	1496	1330	33.32
12	A	1404	1248	2.83
13	A	1288	1145	10.34
14	A	1274	1132	11.18
15	A	1229	1092	4.07
16	A	1099	977	0.79
17	A	1015	902	3.93
18	A	917	815	10.78
19	A	599	532	0.58
20	A	435	387	1.19
21	A	341	303	0.45
22	A	266	236	4.15
23	A	182	161	3.42
24	A	120	107	4.97

Atom	x (Å)	y (Å)	z (Å)
C1	1.569	-0.810	0.148
O2	1.150	0.444	-0.482
C3	-0.022	0.939	0.238
C4	-1.273	0.078	0.045
N5	-2.268	-0.622	-0.116
H6	2.471	-1.151	-0.397
H7	0.790	-1.601	0.078
H8	1.829	-0.673	1.221
H9	-0.231	1.955	-0.166
H10	0.165	1.032	1.336

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4648	2.3659	2.9788	3.8502	1.1079	1.1123	1.1127	3.3146	2.6029
O2	1.4648		1.4617	2.5066	3.5991	2.0731	2.1507	2.1466	2.0714	2.1495
C3	2.3659	1.4617		1.5309	2.7578	3.3146	2.6709	2.6435	1.1136	1.1176
C4	2.9788	2.5066	1.5309		1.2270	3.9650	2.6591	3.4008	2.1573	2.1548
N5	3.8502	3.5991	2.7578	1.2270		4.7764	3.2159	4.3095	3.2849	3.2803
H6	1.1079	2.0731	3.3146	3.9650	4.7764		1.8040	1.8056	4.1238	3.6177
H7	1.1123	2.1507	2.6709	2.6591	3.2159	1.8040		1.8027	3.7076	2.9840
H8	1.1127	2.1466	2.6435	3.4008	4.3095	1.8056	1.8027		3.6159	2.3847
H9	3.3146	2.0714	1.1136	2.1573	3.2849	4.1238	3.7076	3.6159		1.8074
H10	2.6029	2.1495	1.1176	2.1548	3.2803	3.6177	2.9840	2.3847	1.8074

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	107.887	O2	C1	H6	106.548
O2	C1	H7	112.411	O2	C1	H8	112.056
O2	C3	C4	113.757	O2	C3	H9	106.309
O2	C3	H10	112.206	C3	C4	N5	179.362
C4	C3	H9	108.292	C4	C3	H10	107.882
H6	C1	H7	108.685	H6	C1	H8	108.804
H7	C1	H8	108.231	H9	C3	H10	108.198

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: MP2=FULL/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)