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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	-45.047017
Energy at 298.15K	-45.052292
HF Energy	-44.579286
Nuclear repulsion energy	82.323384

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3198	3090	32.86
2	A'	3028	2926	54.85
3	A'	3018	2916	67.17
4	A'	2038	1970	17.62
5	A'	1535	1483	3.82
6	A'	1525	1473	4.99
7	A'	1482	1432	0.28
8	A'	1414	1366	31.27
9	A'	1189	1149	14.72
10	A'	1068	1032	108.31
11	A'	933	902	1.86
12	A'	882	853	28.13
13	A'	498	481	0.28
14	A'	345	334	1.92
15	A'	161	156	0.85
16	A"	3116	3011	69.27
17	A"	3097	2992	56.48
18	A"	1511	1460	9.12
19	A"	1231	1190	0.43
20	A"	1145	1106	3.34
21	A"	1041	1006	4.10
22	A"	320	310	0.03
23	A"	200	193	6.79
24	A"	76	74	1.45

Atom	x (Å)	y (Å)	z (Å)
C1	-2.222	-0.407	0.000
O2	-0.749	-0.634	0.000
C3	0.000	0.647	0.000
C4	1.472	0.311	0.000
N5	2.672	0.057	0.000
H6	-2.661	-1.419	0.000
H7	-2.532	0.149	0.911
H8	-2.532	0.149	-0.911
H9	-0.244	1.243	-0.908
H10	-0.244	1.243	0.908

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4899	2.4592	3.7630	4.9154	1.1025	1.1120	1.1120	2.7309	2.7309
O2	1.4899		1.4836	2.4137	3.4898	2.0668	2.1498	2.1498	2.1449	2.1449
C3	2.4592	1.4836		1.5100	2.7361	3.3685	2.7363	2.7363	1.1132	1.1132
C4	3.7630	2.4137	1.5100		1.2262	4.4804	4.1094	4.1094	2.1538	2.1538
N5	4.9154	3.4898	2.7361	1.2262		5.5331	5.2835	5.2835	3.2763	3.2763
H6	1.1025	2.0668	3.3685	4.4804	5.5331		1.8181	1.8181	3.7078	3.7078
H7	1.1120	2.1498	2.7363	4.1094	5.2835	1.8181		1.8223	3.1205	2.5354
H8	1.1120	2.1498	2.7363	4.1094	5.2835	1.8181	1.8223		2.5354	3.1205
H9	2.7309	2.1449	1.1132	2.1538	3.2763	3.7078	3.1205	2.5354		1.8159
H10	2.7309	2.1449	1.1132	2.1538	3.2763	3.7078	2.5354	3.1205	1.8159

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: MP2/CEP-31G

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.589	O2	C1	H6	104.748
O2	C1	H7	110.592	O2	C1	H8	110.592
O2	C3	C4	107.468	O2	C3	H9	110.566
O2	C3	H10	110.566	C3	C4	N5	179.097
C4	C3	H9	109.453	C4	C3	H10	109.453
H6	C1	H7	110.377	H6	C1	H8	110.377
H7	C1	H8	110.050	H9	C3	H10	109.305

	hartrees
Energy at 0K	-45.049907
Energy at 298.15K	-45.055329
HF Energy	-44.581602
Nuclear repulsion energy	83.784522

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3198	3091	35.11
2	A	3175	3068	12.50
3	A	3125	3020	67.68
4	A	3055	2952	51.84
5	A	3022	2920	57.08
6	A	2015	1947	19.19
7	A	1528	1477	11.40
8	A	1515	1464	8.26
9	A	1509	1458	3.25
10	A	1485	1435	0.49
11	A	1390	1343	13.25
12	A	1283	1240	2.26
13	A	1186	1146	9.78
14	A	1151	1113	3.03
15	A	1086	1050	85.19
16	A	1023	989	23.26
17	A	885	855	34.57
18	A	834	806	18.14
19	A	556	538	2.91
20	A	361	349	5.26
21	A	316	305	1.55
22	A	237	229	12.97
23	A	168	163	4.24
24	A	106	102	11.47

Atom	x (Å)	y (Å)	z (Å)
C1	1.615	-0.827	0.145
O2	1.133	0.456	-0.444
C3	-0.076	0.989	0.219
C4	-1.283	0.074	0.041
N5	-2.238	-0.682	-0.104
H6	2.564	-1.035	-0.376
H7	0.885	-1.643	-0.041
H8	1.787	-0.710	1.237
H9	-0.269	1.961	-0.269
H10	0.104	1.132	1.306

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4919	2.4822	3.0360	3.8635	1.1029	1.1100	1.1123	3.3896	2.7330
O2	1.4919		1.4783	2.4934	3.5745	2.0684	2.1518	2.1483	2.0638	2.1401
C3	2.4822	1.4783		1.5240	2.7510	3.3798	2.8135	2.7193	1.1043	1.1119
C4	3.0360	2.4934	1.5240		1.2272	4.0254	2.7667	3.3867	2.1641	2.1549
N5	3.8635	3.5745	2.7510	1.2272		4.8231	3.2684	4.2428	3.3003	3.2811
H6	1.1029	2.0684	3.3798	4.0254	4.8231		1.8167	1.8200	4.1248	3.6852
H7	1.1100	2.1518	2.8135	2.7667	3.2684	1.8167		1.8216	3.7907	3.1822
H8	1.1123	2.1483	2.7193	3.3867	4.2428	1.8200	1.8216		3.6912	2.4960
H9	3.3896	2.0638	1.1043	2.1641	3.3003	4.1248	3.7907	3.6912		1.8180
H10	2.7330	2.1401	1.1119	2.1549	3.2811	3.6852	3.1822	2.4960	1.8180

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.372	O2	C1	H6	104.719
O2	C1	H7	110.732	O2	C1	H8	110.317
O2	C3	C4	112.288	O2	C3	H9	105.164
O2	C3	H10	110.634	C3	C4	N5	178.800
C4	C3	H9	109.817	C4	C3	H10	108.673
H6	C1	H7	110.357	H6	C1	H8	110.495
H7	C1	H8	110.111	H9	C3	H10	110.234

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: MP2/CEP-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)