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	hartrees
Energy at 0K	-286.503347
Energy at 298.15K	-286.510972
HF Energy	-286.503347
Nuclear repulsion energy	215.421704

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3066	3023	23.83
2	A'	2994	2952	17.03
3	A'	2913	2872	81.30
4	A'	2904	2864	15.66
5	A'	2290	2258	0.23
6	A'	1495	1474	3.33
7	A'	1473	1452	1.42
8	A'	1462	1441	5.63
9	A'	1411	1391	9.50
10	A'	1380	1361	5.65
11	A'	1345	1327	48.78
12	A'	1122	1106	27.64
13	A'	1087	1072	214.59
14	A'	1010	996	16.52
15	A'	933	919	6.17
16	A'	872	860	8.62
17	A'	543	535	0.80
18	A'	412	406	0.94
19	A'	292	288	1.86
20	A'	126	125	3.23
21	A"	3071	3028	27.05
22	A"	2937	2896	25.10
23	A"	2926	2885	59.89
24	A"	1456	1436	5.99
25	A"	1273	1255	2.08
26	A"	1227	1210	3.25
27	A"	1157	1141	5.87
28	A"	1005	991	1.15
29	A"	811	800	0.64
30	A"	357	352	1.14
31	A"	234	231	0.24
32	A"	107	106	5.50
33	A"	64	63	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	-1.041	2.518	0.000
C2	-1.275	1.020	0.000
O3	0.000	0.366	0.000
C4	-0.136	-1.041	0.000
C5	1.192	-1.660	0.000
N6	2.226	-2.181	0.000
H7	-2.000	3.045	0.000
H8	-0.478	2.820	0.888
H9	-0.478	2.820	-0.888
H10	-1.848	0.710	-0.890
H11	-1.848	0.710	0.890
H12	-0.687	-1.395	-0.889
H13	-0.687	-1.395	0.889

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5157	2.3901	3.6717	4.7371	5.7231	1.0946	1.0935	1.0935	2.1701	2.1701	4.0277	4.0277
C2	1.5157		1.4329	2.3548	3.6426	4.7442	2.1505	2.1590	2.1590	1.1028	1.1028	2.6396	2.6396
O3	2.3901	1.4329		1.4133	2.3509	3.3831	3.3429	2.6526	2.6526	2.0801	2.0801	2.0885	2.0885
C4	3.6717	2.3548	1.4133		1.4647	2.6229	4.4907	3.9758	3.9758	2.6061	2.6061	1.1040	1.1040
C5	4.7371	3.6426	2.3509	1.4647		1.1584	5.6855	4.8627	4.8627	3.9565	3.9565	2.0948	2.0948
N6	5.7231	4.7442	3.3831	2.6229	1.1584		6.7211	5.7541	5.7541	5.0752	5.0752	3.1454	3.1454
H7	1.0946	2.1505	3.3429	4.4907	5.6855	6.7211		1.7764	1.7764	2.5025	2.5025	4.7141	4.7141
H8	1.0935	2.1590	2.6526	3.9758	4.8627	5.7541	1.7764		1.7752	3.0798	2.5153	4.5782	4.2195
H9	1.0935	2.1590	2.6526	3.9758	4.8627	5.7541	1.7764	1.7752		2.5153	3.0798	4.2195	4.5782
H10	2.1701	1.1028	2.0801	2.6061	3.9565	5.0752	2.5025	3.0798	2.5153		1.7792	2.4045	2.9907
H11	2.1701	1.1028	2.0801	2.6061	3.9565	5.0752	2.5025	2.5153	3.0798	1.7792		2.9907	2.4045
H12	4.0277	2.6396	2.0885	1.1040	2.0948	3.1454	4.7141	4.5782	4.2195	2.4045	2.9907		1.7775
H13	4.0277	2.6396	2.0885	1.1040	2.0948	3.1454	4.7141	4.2195	4.5782	2.9907	2.4045	1.7775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.459	C1	C2	H10	110.583
C1	C2	H11	110.583	C2	C1	H7	110.111
C2	C1	H8	110.464	C2	C1	H9	110.464
C2	O3	C4	112.818	O3	C2	H10	109.942
O3	C2	H11	109.942	O3	C4	C5	109.621
O3	C4	H12	112.007	O3	C4	H13	112.007
C4	C5	N6	178.672	C5	C4	H12	107.903
C5	C4	H13	107.903	H7	C1	H8	108.636
H7	C1	H9	108.636	H8	C1	H9	108.475
H10	C2	H11	107.331	H12	C4	H13	107.222

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: B97D3/cc-pVTZ

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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Number	Element	Mulliken
1	C	-0.243
2	C	0.048
3	O	-0.257
4	C	0.057
5	C	-0.084
6	N	-0.038
7	H	0.081
8	H	0.094
9	H	0.094
10	H	0.051
11	H	0.051
12	H	0.073
13	H	0.073

	x	y	z	Total
	-4.380	1.577	0.000	4.655
CHELPG
AIM
ESP

	x	y	z
x	9.456	-1.954	0.000
y	-1.954	9.721	0.000
z	0.000	0.000	6.777

<r²>	232.771
(<r²>)^1/2	15.257

All results from a given calculation for C4H7NO (Ethoxyacetonitrile)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)