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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	-246.768248
Energy at 298.15K	-246.773812
HF Energy	-245.875990
Nuclear repulsion energy	157.782480

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3210	2997	17.63
2	A'	3064	2860	36.25
3	A'	3055	2852	33.61
4	A'	2466	2303	0.45
5	A'	1563	1459	3.12
6	A'	1538	1436	8.30
7	A'	1525	1424	1.17
8	A'	1464	1367	44.66
9	A'	1277	1192	57.46
10	A'	1207	1127	116.09
11	A'	1042	973	34.98
12	A'	976	911	8.77
13	A'	554	517	1.00
14	A'	390	364	1.55
15	A'	181	169	2.40
16	A"	3117	2911	40.10
17	A"	3099	2893	28.54
18	A"	1519	1418	7.80
19	A"	1296	1210	3.55
20	A"	1218	1138	4.66
21	A"	1056	986	3.24
22	A"	355	331	1.61
23	A"	222	208	4.47
24	A"	70	66	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-2.122	-0.343	0.000
O2	-0.736	-0.609	0.000
C3	0.000	0.582	0.000
C4	1.433	0.265	0.000
N5	2.559	0.048	0.000
H6	-2.629	-1.302	0.000
H7	-2.416	0.219	0.891
H8	-2.416	0.219	-0.891
H9	-0.215	1.188	-0.886
H10	-0.215	1.188	0.886

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4113	2.3146	3.6064	4.6970	1.0851	1.0938	1.0938	2.6005	2.6005
O2	1.4113		1.4003	2.3385	3.3597	2.0156	2.0747	2.0747	2.0703	2.0703
C3	2.3146	1.4003		1.4676	2.6141	3.2342	2.6008	2.6008	1.0948	1.0948
C4	3.6064	2.3385	1.4676		1.1468	4.3535	3.9514	3.9514	2.0866	2.0866
N5	4.6970	3.3597	2.6141	1.1468		5.3603	5.0574	5.0574	3.1277	3.1277
H6	1.0851	2.0156	3.2342	4.3535	5.3603		1.7759	1.7759	3.5791	3.5791
H7	1.0938	2.0747	2.6008	3.9514	5.0574	1.7759		1.7816	2.9899	2.4048
H8	1.0938	2.0747	2.6008	3.9514	5.0574	1.7759	1.7816		2.4048	2.9899
H9	2.6005	2.0703	1.0948	2.0866	3.1277	3.5791	2.9899	2.4048		1.7718
H10	2.6005	2.0703	1.0948	2.0866	3.1277	3.5791	2.4048	2.9899	1.7718

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: MP3=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	110.823	O2	C1	H6	106.960
O2	C1	H7	111.195	O2	C1	H8	111.195
O2	C3	C4	109.236	O2	C3	H9	111.563
O2	C3	H10	111.563	C3	C4	N5	178.460
C4	C3	H9	108.161	C4	C3	H10	108.161
H6	C1	H7	109.186	H6	C1	H8	109.186
H7	C1	H8	109.066	H9	C3	H10	108.037

	hartrees
Energy at 0K	-246.770655
Energy at 298.15K	-246.776414
HF Energy	-245.877360
Nuclear repulsion energy	160.813191

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3210	2998	18.69
2	A	3186	2975	5.07
3	A	3133	2925	32.65
4	A	3077	2873	28.10
5	A	3063	2860	34.27
6	A	2451	2288	0.80
7	A	1552	1449	7.65
8	A	1536	1434	2.08
9	A	1525	1424	9.74
10	A	1514	1414	0.78
11	A	1440	1344	21.08
12	A	1356	1266	6.38
13	A	1266	1182	62.55
14	A	1227	1145	11.74
15	A	1202	1123	81.64
16	A	1060	990	8.73
17	A	986	920	31.92
18	A	924	863	20.57
19	A	616	575	1.34
20	A	407	380	2.88
21	A	360	336	0.96
22	A	265	247	12.05
23	A	186	174	4.30
24	A	119	111	8.58

Atom	x (Å)	y (Å)	z (Å)
C1	1.527	-0.787	0.132
O2	1.092	0.441	-0.422
C3	-0.054	0.937	0.205
C4	-1.232	0.058	0.031
N5	-2.138	-0.635	-0.096
H6	2.469	-1.031	-0.348
H7	0.808	-1.587	-0.056
H8	1.686	-0.693	1.211
H9	-0.276	1.902	-0.242
H10	0.101	1.077	1.279

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4152	2.3399	2.8871	3.6753	1.0851	1.0918	1.0939	3.2590	2.6120
O2	1.4152		1.3972	2.3983	3.4199	2.0168	2.0796	2.0747	2.0100	2.0691
C3	2.3399	1.3972		1.4799	2.6273	3.2470	2.6793	2.5878	1.0866	1.0946
C4	2.8871	2.3983	1.4799		1.1475	3.8761	2.6218	3.2357	2.0953	2.0912
N5	3.6753	3.4199	2.6273	1.1475		4.6305	3.0964	4.0412	3.1506	3.1357
H6	1.0851	2.0168	3.2470	3.8761	4.6305		1.7751	1.7768	4.0187	3.5637
H7	1.0918	2.0796	2.6793	2.6218	3.0964	1.7751		1.7808	3.6583	3.0622
H8	1.0939	2.0747	2.5878	3.2357	4.0412	1.7768	1.7808		3.5630	2.3773
H9	3.2590	2.0100	1.0866	2.0953	3.1506	4.0187	3.6583	3.5630		1.7708
H10	2.6120	2.0691	1.0946	2.0912	3.1357	3.5637	3.0622	2.3773	1.7708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.604	O2	C1	H6	106.788
O2	C1	H7	111.445	O2	C1	H8	110.908
O2	C3	C4	112.910	O2	C3	H9	107.383
O2	C3	H10	111.699	C3	C4	N5	179.215
C4	C3	H9	108.485	C4	C3	H10	107.696
H6	C1	H7	109.255	H6	C1	H8	109.262
H7	C1	H8	109.128	H9	C3	H10	108.550

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: MP3=FULL/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)