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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	-245.574359
Energy at 298.15K
HF Energy	-245.397909
Nuclear repulsion energy	154.849667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3180	15.24
2	A'	3034	3034	40.82
3	A'	3027	3027	15.78
4	A'	2287	2287	4.07
5	A'	1601	1601	4.64
6	A'	1586	1586	7.28
7	A'	1525	1525	1.46
8	A'	1438	1438	28.72
9	A'	1204	1204	9.86
10	A'	1094	1094	107.54
11	A'	955	955	4.53
12	A'	917	917	23.09
13	A'	577	577	0.89
14	A'	379	379	1.82
15	A'	184	184	0.72
16	A"	3081	3081	51.72
17	A"	3054	3054	30.83
18	A"	1572	1572	9.35
19	A"	1290	1290	0.54
20	A"	1179	1179	1.86
21	A"	1073	1073	1.77
22	A"	451	451	0.08
23	A"	238	238	5.27
24	A"	92	92	0.91

Atom	x (Å)	y (Å)	z (Å)
C1	-2.155	-0.429	0.000
O2	-0.707	-0.644	0.000
C3	0.000	0.632	0.000
C4	1.432	0.334	0.000
N5	2.578	0.093	0.000
H6	-2.595	-1.424	0.000
H7	-2.483	0.119	0.892
H8	-2.483	0.119	-0.892
H9	-0.247	1.230	-0.888
H10	-0.247	1.230	0.888

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4643	2.4018	3.6673	4.7613	1.0886	1.0972	1.0972	2.6795	2.6795
O2	1.4643		1.4586	2.3518	3.3660	2.0432	2.1295	2.1295	2.1244	2.1244
C3	2.4018	1.4586		1.4630	2.6335	3.3109	2.6880	2.6880	1.0989	1.0989
C4	3.6673	2.3518	1.4630		1.1705	4.3943	4.0216	4.0216	2.1008	2.1008
N5	4.7613	3.3660	2.6335	1.1705		5.3907	5.1391	5.1391	3.1722	3.1722
H6	1.0886	2.0432	3.3109	4.3943	5.3907		1.7862	1.7862	3.6534	3.6534
H7	1.0972	2.1295	2.6880	4.0216	5.1391	1.7862		1.7846	3.0665	2.4968
H8	1.0972	2.1295	2.6880	4.0216	5.1391	1.7862	1.7846		2.4968	3.0665
H9	2.6795	2.1244	1.0989	2.1008	3.1722	3.6534	3.0665	2.4968		1.7758
H10	2.6795	2.1244	1.0989	2.1008	3.1722	3.6534	2.4968	3.0665	1.7758

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: B2PLYP=FULLultrafine/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	110.512	O2	C1	H6	105.380
O2	C1	H7	111.676	O2	C1	H8	111.676
O2	C3	C4	107.212	O2	C3	H9	111.551
O2	C3	H10	111.551	C3	C4	N5	179.892
C4	C3	H9	109.351	C4	C3	H10	109.351
H6	C1	H7	109.607	H6	C1	H8	109.607
H7	C1	H8	108.834	H9	C3	H10	107.799

	hartrees
Energy at 0K	-245.578129
Energy at 298.15K
HF Energy	-245.401462
Nuclear repulsion energy	157.725088

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3183	3183	16.11
2	A	3147	3147	3.91
3	A	3101	3101	38.19
4	A	3045	3045	34.70
5	A	3043	3043	21.59
6	A	2267	2267	4.62
7	A	1597	1597	9.65
8	A	1572	1572	10.29
9	A	1556	1556	5.11
10	A	1524	1524	0.83
11	A	1413	1413	7.65
12	A	1334	1334	2.91
13	A	1211	1211	3.31
14	A	1180	1180	1.68
15	A	1103	1103	82.53
16	A	1045	1045	16.23
17	A	904	904	27.96
18	A	877	877	14.30
19	A	614	614	1.81
20	A	435	435	0.61
21	A	387	387	3.94
22	A	264	264	10.63
23	A	191	191	4.03
24	A	124	124	9.85

Atom	x (Å)	y (Å)	z (Å)
C1	1.571	-0.797	0.145
O2	1.100	0.460	-0.450
C3	-0.092	0.955	0.222
C4	-1.252	0.064	0.044
N5	-2.149	-0.673	-0.111
H6	2.466	-1.064	-0.414
H7	0.824	-1.592	0.048
H8	1.820	-0.668	1.205
H9	-0.302	1.927	-0.228
H10	0.079	1.093	1.299

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4689	2.4168	2.9530	3.7309	1.0886	1.0950	1.0969	3.3269	2.6697
O2	1.4689		1.4547	2.4353	3.4575	2.0478	2.1298	2.1286	2.0409	2.1211
C3	2.4168	1.4547		1.4738	2.6450	3.3204	2.7123	2.6932	1.0913	1.0986
C4	2.9530	2.4353	1.4738		1.1716	3.9126	2.6555	3.3646	2.1083	2.0985
N5	3.7309	3.4575	2.6450	1.1716		4.6421	3.1159	4.1818	3.1912	3.1734
H6	1.0886	2.0478	3.3204	3.9126	4.6421		1.7859	1.7875	4.0799	3.6443
H7	1.0950	2.1298	2.7123	2.6555	3.1159	1.7859		1.7851	3.7049	3.0537
H8	1.0969	2.1286	2.6932	3.3646	4.1818	1.7875	1.7851		3.6453	2.4771
H9	3.3269	2.0409	1.0913	2.1083	3.1912	4.0799	3.7049	3.6453		1.7811
H10	2.6697	2.1211	1.0986	2.0985	3.1734	3.6443	3.0537	2.4771	1.7811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.515	O2	C1	H6	105.429
O2	C1	H7	111.509	O2	C1	H8	111.291
O2	C3	C4	112.530	O2	C3	H9	105.680
O2	C3	H10	111.596	C3	C4	N5	178.018
C4	C3	H9	109.657	C4	C3	H10	108.450
H6	C1	H7	109.748	H6	C1	H8	109.750
H7	C1	H8	109.056	H9	C3	H10	108.846

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: B2PLYP=FULLultrafine/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)