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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	-244.954099
Energy at 298.15K	-244.959709
HF Energy	-244.417932
Nuclear repulsion energy	154.018502

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	3004	17.79
2	A'	2995	2878	30.50
3	A'	2990	2874	19.76
4	A'	2301	2211	4.62
5	A'	1595	1533	1.62
6	A'	1583	1521	7.95
7	A'	1516	1457	2.11
8	A'	1433	1377	29.97
9	A'	1202	1156	12.30
10	A'	1094	1051	88.33
11	A'	937	901	5.67
12	A'	911	876	22.68
13	A'	558	537	0.72
14	A'	378	363	1.88
15	A'	182	175	0.83
16	A"	3036	2918	49.39
17	A"	3018	2900	31.28
18	A"	1564	1503	7.36
19	A"	1283	1233	0.55
20	A"	1177	1132	2.81
21	A"	1073	1031	2.41
22	A"	430	413	0.20
23	A"	232	223	5.44
24	A"	92	89	0.91

Atom	x (Å)	y (Å)	z (Å)
C1	-2.169	-0.419	0.000
O2	-0.712	-0.643	0.000
C3	0.000	0.639	0.000
C4	1.445	0.326	0.000
N5	2.591	0.077	0.000
H6	-2.615	-1.418	0.000
H7	-2.493	0.134	0.897
H8	-2.493	0.134	-0.897
H9	-0.246	1.239	-0.893
H10	-0.246	1.239	0.893

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4734	2.4133	3.6898	4.7851	1.0945	1.1025	1.1025	2.6918	2.6918
O2	1.4734		1.4667	2.3648	3.3805	2.0548	2.1393	2.1393	2.1346	2.1346
C3	2.4133	1.4667		1.4787	2.6510	3.3277	2.6971	2.6971	1.1036	1.1036
C4	3.6898	2.3648	1.4787		1.1723	4.4189	4.0432	4.0432	2.1191	2.1191
N5	4.7851	3.3805	2.6510	1.1723		5.4162	5.1622	5.1622	3.1927	3.1927
H6	1.0945	2.0548	3.3277	4.4189	5.4162		1.7969	1.7969	3.6708	3.6708
H7	1.1025	2.1393	2.6971	4.0432	5.1622	1.7969		1.7948	3.0787	2.5043
H8	1.1025	2.1393	2.6971	4.0432	5.1622	1.7969	1.7948		2.5043	3.0787
H9	2.6918	2.1346	1.1036	2.1191	3.1927	3.6708	3.0787	2.5043		1.7866
H10	2.6918	2.1346	1.1036	2.1191	3.1927	3.6708	2.5043	3.0787	1.7866

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: QCISD/3-21G*

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	110.336	O2	C1	H6	105.342
O2	C1	H7	111.494	O2	C1	H8	111.494
O2	C3	C4	106.814	O2	C3	H9	111.522
O2	C3	H10	111.522	C3	C4	N5	179.984
C4	C3	H9	109.437	C4	C3	H10	109.437
H6	C1	H7	109.743	H6	C1	H8	109.743
H7	C1	H8	108.967	H9	C3	H10	108.083

	hartrees
Energy at 0K	-244.957397
Energy at 298.15K	-244.963111
HF Energy	-244.421297
Nuclear repulsion energy	156.862336

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3128	3006	18.73
2	A	3100	2979	5.91
3	A	3054	2935	38.29
4	A	3007	2890	27.56
5	A	3000	2883	25.05
6	A	2284	2195	6.12
7	A	1589	1527	7.92
8	A	1565	1505	8.49
9	A	1555	1494	3.00
10	A	1517	1458	1.36
11	A	1409	1354	9.60
12	A	1326	1274	2.43
13	A	1207	1160	4.72
14	A	1179	1133	2.45
15	A	1105	1062	76.12
16	A	1044	1003	10.86
17	A	888	853	29.77
18	A	869	835	14.29
19	A	598	575	1.76
20	A	419	403	0.62
21	A	387	372	3.78
22	A	262	252	10.85
23	A	189	181	4.13
24	A	123	119	9.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.580	-0.801	0.147
O2	1.105	0.460	-0.457
C3	-0.087	0.960	0.226
C4	-1.262	0.061	0.044
N5	-2.165	-0.671	-0.111
H6	2.484	-1.068	-0.409
H7	0.831	-1.601	0.047
H8	1.823	-0.665	1.213
H9	-0.299	1.939	-0.223
H10	0.090	1.090	1.307

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4771	2.4267	2.9714	3.7555	1.0945	1.1005	1.1024	3.3426	2.6730
O2	1.4771		1.4621	2.4519	3.4771	2.0591	2.1400	2.1381	2.0521	2.1307
C3	2.4267	1.4621		1.4901	2.6629	3.3360	2.7269	2.6953	1.0967	1.1034
C4	2.9714	2.4519	1.4901		1.1731	3.9386	2.6726	3.3778	2.1265	2.1169
N5	3.7555	3.4771	2.6629	1.1731		4.6750	3.1403	4.2018	3.2101	3.1935
H6	1.0945	2.0591	3.3360	3.9386	4.6750		1.7962	1.7979	4.1011	3.6520
H7	1.1005	2.1400	2.7269	2.6726	3.1403	1.7962		1.7949	3.7254	3.0629
H8	1.1024	2.1381	2.6953	3.3778	4.2018	1.7979	1.7949		3.6525	2.4683
H9	3.3426	2.0521	1.0967	2.1265	3.2101	4.1011	3.7254	3.6525		1.7917
H10	2.6730	2.1307	1.1034	2.1169	3.1935	3.6520	3.0629	2.4683	1.7917

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.297	O2	C1	H6	105.426
O2	C1	H7	111.407	O2	C1	H8	111.132
O2	C3	C4	112.302	O2	C3	H9	105.746
O2	C3	H10	111.537	C3	C4	N5	178.268
C4	C3	H9	109.641	C4	C3	H10	108.498
H6	C1	H7	109.836	H6	C1	H8	109.845
H7	C1	H8	109.139	H9	C3	H10	109.049

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: QCISD/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)