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	hartrees
Energy at 0K	-286.499636
Energy at 298.15K	-286.507260
HF Energy	-286.499636
Nuclear repulsion energy	215.432018

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3059	3019	23.03
2	A'	2988	2949	17.15
3	A'	2908	2870	80.08
4	A'	2900	2863	17.19
5	A'	2287	2257	0.27
6	A'	1493	1473	4.07
7	A'	1472	1453	1.65
8	A'	1459	1440	5.53
9	A'	1408	1390	8.49
10	A'	1379	1361	5.07
11	A'	1345	1327	45.31
12	A'	1119	1105	27.52
13	A'	1088	1074	217.72
14	A'	1010	997	16.78
15	A'	932	920	6.10
16	A'	871	860	8.42
17	A'	544	537	0.95
18	A'	412	406	1.03
19	A'	294	290	2.19
20	A'	128	126	3.33
21	A"	3065	3026	26.22
22	A"	2933	2895	20.90
23	A"	2923	2885	56.08
24	A"	1456	1437	6.48
25	A"	1272	1256	2.24
26	A"	1228	1212	2.96
27	A"	1154	1139	5.38
28	A"	1002	989	1.04
29	A"	809	798	0.62
30	A"	359	354	1.29
31	A"	233	230	0.19
32	A"	108	106	6.08
33	A"	66	65	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-1.033	2.522	0.000
C2	-1.271	1.025	0.000
O3	0.000	0.365	0.000
C4	-0.138	-1.040	0.000
C5	1.187	-1.664	0.000
N6	2.219	-2.190	0.000
H7	-1.992	3.051	0.000
H8	-0.470	2.825	0.888
H9	-0.470	2.825	-0.888
H10	-1.845	0.716	-0.890
H11	-1.845	0.716	0.890
H12	-0.690	-1.391	-0.889
H13	-0.690	-1.391	0.889

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5163	2.3919	3.6731	4.7387	5.7256	1.0947	1.0936	1.0936	2.1710	2.1710	4.0281	4.0281
C2	1.5163		1.4321	2.3553	3.6432	4.7450	2.1501	2.1606	2.1606	1.1028	1.1028	2.6395	2.6395
O3	2.3919	1.4321		1.4119	2.3509	3.3841	3.3435	2.6568	2.6568	2.0779	2.0779	2.0861	2.0861
C4	3.6731	2.3553	1.4119		1.4648	2.6224	4.4911	3.9792	3.9792	2.6054	2.6054	1.1039	1.1039
C5	4.7387	3.6432	2.3509	1.4648		1.1580	5.6863	4.8666	4.8666	3.9558	3.9558	2.0948	2.0948
N6	5.7256	4.7450	3.3841	2.6224	1.1580		6.7227	5.7592	5.7592	5.0744	5.0744	3.1445	3.1445
H7	1.0947	2.1501	3.3435	4.4911	5.6863	6.7227		1.7759	1.7759	2.5027	2.5027	4.7135	4.7135
H8	1.0936	2.1606	2.6568	3.9792	4.8666	5.7592	1.7759		1.7753	3.0813	2.5168	4.5804	4.2217
H9	1.0936	2.1606	2.6568	3.9792	4.8666	5.7592	1.7759	1.7753		2.5168	3.0813	4.2217	4.5804
H10	2.1710	1.1028	2.0779	2.6054	3.9558	5.0744	2.5027	3.0813	2.5168		1.7799	2.4031	2.9901
H11	2.1710	1.1028	2.0779	2.6054	3.9558	5.0744	2.5027	2.5168	3.0813	1.7799		2.9901	2.4031
H12	4.0281	2.6395	2.0861	1.1039	2.0948	3.1445	4.7135	4.5804	4.2217	2.4031	2.9901		1.7786
H13	4.0281	2.6395	2.0861	1.1039	2.0948	3.1445	4.7135	4.2217	4.5804	2.9901	2.4031	1.7786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.582	C1	C2	H10	110.635
C1	C2	H11	110.635	C2	C1	H7	110.084
C2	C1	H8	110.529	C2	C1	H9	110.529
C2	O3	C4	112.939	O3	C2	H10	109.800
O3	C2	H11	109.800	O3	C4	C5	109.697
O3	C4	H12	111.891	O3	C4	H13	111.891
C4	C5	N6	178.531	C5	C4	H12	107.936
C5	C4	H13	107.936	H7	C1	H8	108.585
H7	C1	H9	108.585	H8	C1	H9	108.468
H10	C2	H11	107.383	H12	C4	H13	107.322

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.423
2	C	0.172
3	O	-0.611
4	C	0.343
5	C	0.647
6	N	-0.983
7	H	0.119
8	H	0.124
9	H	0.124
10	H	0.108
11	H	0.108
12	H	0.136
13	H	0.136

	x	y	z	Total
	-4.539	1.644	0.000	4.828
CHELPG
AIM
ESP

	x	y	z
x	10.014	-1.958	0.000
y	-1.958	10.355	0.000
z	0.000	0.000	7.302

<r²>	233.107
(<r²>)^1/2	15.268

All results from a given calculation for C4H7NO (Ethoxyacetonitrile)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)