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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	-246.664997
Energy at 298.15K	-246.670591
HF Energy	-245.853084
Nuclear repulsion energy	157.222125

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	3036	19.38
2	A'	3035	2899	38.62
3	A'	3026	2890	31.46
4	A'	2381	2274	2.43
5	A'	1553	1483	3.39
6	A'	1531	1462	8.36
7	A'	1512	1444	0.36
8	A'	1453	1388	47.60
9	A'	1267	1210	74.17
10	A'	1205	1151	97.70
11	A'	1041	994	33.81
12	A'	969	925	7.48
13	A'	553	528	1.13
14	A'	387	370	1.78
15	A'	184	175	2.27
16	A"	3086	2948	46.98
17	A"	3069	2931	31.54
18	A"	1514	1446	7.48
19	A"	1295	1237	4.30
20	A"	1210	1155	5.20
21	A"	1055	1008	3.47
22	A"	370	353	1.66
23	A"	222	212	4.30
24	A"	81	77	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-2.128	-0.328	0.000
O2	-0.742	-0.601	0.000
C3	0.000	0.588	0.000
C4	1.437	0.253	0.000
N5	2.570	0.021	0.000
H6	-2.639	-1.292	0.000
H7	-2.423	0.238	0.895
H8	-2.423	0.238	-0.895
H9	-0.212	1.199	-0.890
H10	-0.212	1.199	0.890

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4125	2.3167	3.6122	4.7109	1.0908	1.0997	1.0997	2.6069	2.6069
O2	1.4125		1.4012	2.3405	3.3698	2.0186	2.0814	2.0814	2.0767	2.0767
C3	2.3167	1.4012		1.4756	2.6319	3.2397	2.6070	2.6070	1.1006	1.1006
C4	3.6122	2.3405	1.4756		1.1565	4.3588	3.9630	3.9630	2.0992	2.0992
N5	4.7109	3.3698	2.6319	1.1565		5.3714	5.0777	5.0777	3.1497	3.1497
H6	1.0908	2.0186	3.2397	4.3588	5.3714		1.7859	1.7859	3.5897	3.5897
H7	1.0997	2.0814	2.6070	3.9630	5.0777	1.7859		1.7905	3.0004	2.4111
H8	1.0997	2.0814	2.6070	3.9630	5.0777	1.7859	1.7905		2.4111	3.0004
H9	2.6069	2.0767	1.1006	2.0992	3.1497	3.5897	3.0004	2.4111		1.7809
H10	2.6069	2.0767	1.1006	2.0992	3.1497	3.5897	2.4111	3.0004	1.7809

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: CCD/6-311G**

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	110.847	O2	C1	H6	106.781
O2	C1	H7	111.282	O2	C1	H8	111.282
O2	C3	C4	108.870	O2	C3	H9	111.657
O2	C3	H10	111.657	C3	C4	N5	178.498
C4	C3	H9	108.265	C4	C3	H10	108.265
H6	C1	H7	109.229	H6	C1	H8	109.229
H7	C1	H8	108.985	H9	C3	H10	108.013

	hartrees
Energy at 0K	-246.667254
Energy at 298.15K	-246.672990
HF Energy	-245.854820
Nuclear repulsion energy	160.072453

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3037	20.42
2	A	3154	3012	6.44
3	A	3102	2963	37.81
4	A	3053	2916	31.31
5	A	3036	2899	34.47
6	A	2365	2259	3.24
7	A	1541	1472	9.15
8	A	1523	1454	1.17
9	A	1518	1449	8.30
10	A	1506	1438	0.47
11	A	1424	1361	23.02
12	A	1346	1286	9.00
13	A	1259	1203	77.67
14	A	1215	1160	17.53
15	A	1199	1145	59.48
16	A	1054	1007	9.55
17	A	986	942	28.40
18	A	916	875	21.69
19	A	608	581	1.54
20	A	406	387	2.73
21	A	363	347	1.02
22	A	264	252	11.17
23	A	180	172	3.64
24	A	118	113	8.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.554	-0.774	0.137
O2	1.083	0.431	-0.440
C3	-0.050	0.928	0.211
C4	-1.243	0.057	0.035
N5	-2.164	-0.632	-0.097
H6	2.469	-1.037	-0.396
H7	0.824	-1.586	0.025
H8	1.781	-0.637	1.204
H9	-0.271	1.906	-0.224
H10	0.120	1.055	1.290

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4163	2.3400	2.9193	3.7279	1.0908	1.0978	1.0996	3.2620	2.5943
O2	1.4163		1.3979	2.4034	3.4337	2.0196	2.0859	2.0805	2.0137	2.0758
C3	2.3400	1.3979		1.4879	2.6450	3.2521	2.6680	2.6053	1.0924	1.1001
C4	2.9193	2.4034	1.4879		1.1572	3.8936	2.6396	3.3148	2.1051	2.1044
N5	3.7279	3.4337	2.6450	1.1572		4.6603	3.1386	4.1534	3.1681	3.1596
H6	1.0908	2.0196	3.2521	3.8936	4.6603		1.7846	1.7866	4.0247	3.5686
H7	1.0978	2.0859	2.6680	2.6396	3.1386	1.7846		1.7907	3.6676	3.0114
H8	1.0996	2.0805	2.6053	3.3148	4.1534	1.7866	1.7907		3.5656	2.3720
H9	3.2620	2.0137	1.0924	2.1051	3.1681	4.0247	3.6676	3.5656		1.7804
H10	2.5943	2.0758	1.1001	2.1044	3.1596	3.5686	3.0114	2.3720	1.7804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.502	O2	C1	H6	106.606
O2	C1	H7	111.507	O2	C1	H8	110.952
O2	C3	C4	112.749	O2	C3	H9	107.285
O2	C3	H10	111.845	C3	C4	N5	179.370
C4	C3	H9	108.375	C4	C3	H10	107.870
H6	C1	H7	109.256	H6	C1	H8	109.306
H7	C1	H8	109.156	H9	C3	H10	108.597

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: CCD/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)