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	hartrees
Energy at 0K	-286.471340
Energy at 298.15K	-286.479261
HF Energy	-286.471340
Nuclear repulsion energy	217.028931

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3016	13.47
2	A'	3081	2934	9.37
3	A'	3030	2886	27.20
4	A'	3009	2866	36.25
5	A'	2436	2320	0.58
6	A'	1536	1463	5.11
7	A'	1505	1433	0.31
8	A'	1502	1430	7.45
9	A'	1461	1392	8.53
10	A'	1411	1343	28.50
11	A'	1390	1324	48.92
12	A'	1226	1168	194.39
13	A'	1169	1114	25.18
14	A'	1086	1034	13.48
15	A'	971	925	7.06
16	A'	921	877	2.41
17	A'	573	545	1.38
18	A'	432	411	0.99
19	A'	313	298	2.50
20	A'	140	133	3.37
21	A"	3174	3023	14.79
22	A"	3064	2918	10.71
23	A"	3043	2898	53.86
24	A"	1487	1417	5.37
25	A"	1313	1250	3.74
26	A"	1271	1210	3.75
27	A"	1195	1138	6.41
28	A"	1041	992	0.96
29	A"	830	790	0.52
30	A"	392	373	2.16
31	A"	261	248	0.32
32	A"	122	117	5.71
33	A"	91	86	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	-0.936	2.531	0.000
C2	-1.232	1.048	0.000
O3	0.000	0.358	0.000
C4	-0.181	-1.024	0.000
C5	1.131	-1.683	0.000
N6	2.143	-2.228	0.000
H7	-1.866	3.103	0.000
H8	-0.358	2.800	0.886
H9	-0.358	2.800	-0.886
H10	-1.819	0.764	-0.887
H11	-1.819	0.764	0.887
H12	-0.738	-1.363	-0.887
H13	-0.738	-1.363	0.887

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5128	2.3665	3.6346	4.6942	5.6682	1.0917	1.0915	1.0915	2.1659	2.1659	3.9987	3.9987
C2	1.5128		1.4118	2.3230	3.6113	4.7028	2.1509	2.1492	2.1492	1.1012	1.1012	2.6155	2.6155
O3	2.3665	1.4118		1.3935	2.3335	3.3581	3.3194	2.6223	2.6223	2.0640	2.0640	2.0714	2.0714
C4	3.6346	2.3230	1.3935		1.4685	2.6169	4.4578	3.9291	3.9291	2.5818	2.5818	1.1007	1.1007
C5	4.6942	3.6113	2.3335	1.4685		1.1486	5.6472	4.8061	4.8061	3.9341	3.9341	2.0935	2.0935
N6	5.6682	4.7028	3.3581	2.6169	1.1486		6.6700	5.6847	5.6847	5.0428	5.0428	3.1355	3.1355
H7	1.0917	2.1509	3.3194	4.4578	5.6472	6.6700		1.7753	1.7753	2.5024	2.5024	4.6906	4.6906
H8	1.0915	2.1492	2.6223	3.9291	4.8061	5.6847	1.7753		1.7716	3.0700	2.5062	4.5403	4.1798
H9	1.0915	2.1492	2.6223	3.9291	4.8061	5.6847	1.7753	1.7716		2.5062	3.0700	4.1798	4.5403
H10	2.1659	1.1012	2.0640	2.5818	3.9341	5.0428	2.5024	3.0700	2.5062		1.7746	2.3854	2.9729
H11	2.1659	1.1012	2.0640	2.5818	3.9341	5.0428	2.5024	2.5062	3.0700	1.7746		2.9729	2.3854
H12	3.9987	2.6155	2.0714	1.1007	2.0935	3.1355	4.6906	4.5403	4.1798	2.3854	2.9729		1.7742
H13	3.9987	2.6155	2.0714	1.1007	2.0935	3.1355	4.6906	4.1798	4.5403	2.9729	2.3854	1.7742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.980	C1	C2	H10	110.930
C1	C2	H11	110.930	C2	C1	H7	110.303
C2	C1	H8	110.177	C2	C1	H9	110.177
C2	O3	C4	111.795	O3	C2	H10	109.818
O3	C2	H11	109.818	O3	C4	C5	109.207
O3	C4	H12	111.760	O3	C4	H13	111.760
C4	C5	N6	178.344	C5	C4	H12	108.295
C5	C4	H13	108.295	H7	C1	H8	108.818
H7	C1	H9	108.818	H8	C1	H9	108.503
H10	C2	H11	107.369	H12	C4	H13	107.401

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

	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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All results from a given calculation for C4H7NO (Ethoxyacetonitrile)

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)