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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	-246.782662
Energy at 298.15K	-246.788203
HF Energy	-245.874814
Nuclear repulsion energy	157.351934

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3185	3017	18.62
2	A'	3039	2879	43.15
3	A'	3030	2871	31.37
4	A'	2377	2252	1.85
5	A'	1557	1475	2.55
6	A'	1533	1453	7.86
7	A'	1518	1438	1.10
8	A'	1456	1380	45.58
9	A'	1266	1200	51.26
10	A'	1191	1128	122.64
11	A'	1025	971	35.70
12	A'	965	914	7.96
13	A'	546	517	1.01
14	A'	386	366	1.54
15	A'	180	171	2.33
16	A"	3091	2928	43.09
17	A"	3072	2911	29.85
18	A"	1513	1434	7.07
19	A"	1287	1219	3.43
20	A"	1211	1147	4.71
21	A"	1053	998	3.29
22	A"	350	331	1.65
23	A"	223	212	4.43
24	A"	72	68	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-2.128	-0.341	0.000
O2	-0.738	-0.609	0.000
C3	0.000	0.585	0.000
C4	1.434	0.263	0.000
N5	2.567	0.043	0.000
H6	-2.634	-1.303	0.000
H7	-2.422	0.222	0.892
H8	-2.422	0.222	-0.892
H9	-0.215	1.192	-0.888
H10	-0.215	1.192	0.888

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4152	2.3205	3.6128	4.7106	1.0867	1.0954	1.0954	2.6065	2.6065
O2	1.4152		1.4035	2.3406	3.3689	2.0187	2.0789	2.0789	2.0743	2.0743
C3	2.3205	1.4035		1.4700	2.6240	3.2403	2.6064	2.6064	1.0965	1.0965
C4	3.6128	2.3406	1.4700		1.1543	4.3588	3.9582	3.9582	2.0910	2.0910
N5	4.7106	3.3689	2.6240	1.1543		5.3721	5.0715	5.0715	3.1388	3.1388
H6	1.0867	2.0187	3.2403	4.3588	5.3721		1.7793	1.7793	3.5858	3.5858
H7	1.0954	2.0789	2.6064	3.9582	5.0715	1.7793		1.7848	2.9962	2.4101
H8	1.0954	2.0789	2.6064	3.9582	5.0715	1.7793	1.7848		2.4101	2.9962
H9	2.6065	2.0743	1.0965	2.0910	3.1388	3.5858	2.9962	2.4101		1.7752
H10	2.6065	2.0743	1.0965	2.0910	3.1388	3.5858	2.4101	2.9962	1.7752

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: CCSD=FULL/TZVP

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	110.820	O2	C1	H6	106.847
O2	C1	H7	111.155	O2	C1	H8	111.155
O2	C3	C4	109.065	O2	C3	H9	111.554
O2	C3	H10	111.554	C3	C4	N5	178.342
C4	C3	H9	108.237	C4	C3	H10	108.237
H6	C1	H7	109.258	H6	C1	H8	109.258
H7	C1	H8	109.114	H9	C3	H10	108.084

	hartrees
Energy at 0K	-246.784978
Energy at 298.15K	-246.790709
HF Energy	-245.876217
Nuclear repulsion energy	160.337363

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3185	3018	19.68
2	A	3161	2995	5.79
3	A	3108	2945	34.39
4	A	3052	2892	31.38
5	A	3039	2880	35.24
6	A	2361	2237	2.53
7	A	1545	1464	7.88
8	A	1529	1449	1.51
9	A	1520	1440	8.53
10	A	1509	1430	0.48
11	A	1432	1357	21.75
12	A	1347	1276	5.84
13	A	1256	1190	52.58
14	A	1219	1155	10.23
15	A	1188	1126	94.65
16	A	1055	1000	7.70
17	A	971	920	33.29
18	A	912	864	20.44
19	A	607	575	1.29
20	A	403	382	2.79
21	A	354	336	0.99
22	A	264	250	11.75
23	A	185	175	4.37
24	A	119	113	8.49

Atom	x (Å)	y (Å)	z (Å)
C1	1.533	-0.788	0.133
O2	1.094	0.441	-0.424
C3	-0.053	0.938	0.206
C4	-1.234	0.059	0.031
N5	-2.148	-0.635	-0.096
H6	2.473	-1.033	-0.353
H7	0.812	-1.590	-0.050
H8	1.696	-0.691	1.212
H9	-0.274	1.906	-0.241
H10	0.104	1.077	1.282

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4192	2.3456	2.8952	3.6914	1.0867	1.0933	1.0954	3.2651	2.6161
O2	1.4192		1.4004	2.4029	3.4323	2.0198	2.0839	2.0787	2.0125	2.0731
C3	2.3456	1.4004		1.4826	2.6375	3.2530	2.6840	2.5939	1.0882	1.0963
C4	2.8952	2.4029	1.4826		1.1549	3.8837	2.6283	3.2470	2.0994	2.0955
N5	3.6914	3.4323	2.6375	1.1549		4.6459	3.1105	4.0616	3.1609	3.1470
H6	1.0867	2.0198	3.2530	3.8837	4.6459		1.7782	1.7802	4.0243	3.5698
H7	1.0933	2.0839	2.6840	2.6283	3.1105	1.7782		1.7841	3.6648	3.0643
H8	1.0954	2.0787	2.5939	3.2470	4.0616	1.7802	1.7841		3.5687	2.3813
H9	3.2651	2.0125	1.0882	2.0994	3.1609	4.0243	3.6648	3.5687		1.7742
H10	2.6161	2.0731	1.0963	2.0955	3.1470	3.5698	3.0643	2.3813	1.7742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.587	O2	C1	H6	106.669
O2	C1	H7	111.418	O2	C1	H8	110.855
O2	C3	C4	112.884	O2	C3	H9	107.267
O2	C3	H10	111.683	C3	C4	N5	179.336
C4	C3	H9	108.527	C4	C3	H10	107.755
H6	C1	H7	109.309	H6	C1	H8	109.333
H7	C1	H8	109.201	H9	C3	H10	108.614

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: CCSD=FULL/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)