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	hartrees
Energy at 0K	-286.699191
Energy at 298.15K	-286.706946
HF Energy	-286.699191
Nuclear repulsion energy	216.206061

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3110	2994	20.26
2	A'	3044	2930	13.83
3	A'	2976	2865	59.78
4	A'	2969	2858	20.81
5	A'	2369	2280	0.65
6	A'	1528	1470	4.39
7	A'	1501	1445	0.94
8	A'	1497	1441	6.15
9	A'	1447	1393	7.80
10	A'	1413	1360	8.63
11	A'	1383	1331	51.37
12	A'	1150	1107	74.75
13	A'	1137	1095	165.83
14	A'	1039	1000	17.22
15	A'	955	919	8.28
16	A'	896	863	6.48
17	A'	560	539	1.20
18	A'	419	404	1.11
19	A'	301	290	2.33
20	A'	133	128	3.51
21	A"	3116	3000	22.61
22	A"	2999	2887	4.10
23	A"	2994	2882	62.57
24	A"	1484	1429	6.53
25	A"	1304	1255	2.44
26	A"	1260	1213	3.34
27	A"	1184	1140	5.90
28	A"	1033	994	1.15
29	A"	828	797	0.56
30	A"	375	361	1.70
31	A"	240	232	0.26
32	A"	112	108	6.47
33	A"	75	72	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.844	2.579	0.000
C2	-1.201	1.106	0.000
O3	0.000	0.349	0.000
C4	-0.214	-1.034	0.000
C5	1.078	-1.733	0.000
N6	2.073	-2.304	0.000
H7	-1.750	3.186	0.000
H8	-0.259	2.829	0.884
H9	-0.259	2.829	-0.884
H10	-1.801	0.854	-0.885
H11	-1.801	0.854	0.885
H12	-0.776	-1.362	-0.885
H13	-0.776	-1.362	0.885

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5151	2.3840	3.6673	4.7209	5.6882	1.0902	1.0895	1.0895	2.1612	2.1612	4.0392	4.0392
C2	1.5151		1.4200	2.3571	3.6410	4.7280	2.1505	2.1538	2.1538	1.0981	1.0981	2.6563	2.6563
O3	2.3840	1.4200		1.3997	2.3448	3.3674	3.3328	2.6455	2.6455	2.0690	2.0690	2.0768	2.0768
C4	3.6673	2.3571	1.3997		1.4689	2.6160	4.4905	3.9634	3.9634	2.6205	2.6205	1.0985	1.0985
C5	4.7209	3.6410	2.3448	1.4689		1.1473	5.6737	4.8356	4.8356	3.9704	3.9704	2.0875	2.0875
N6	5.6882	4.7280	3.3674	2.6160	1.1473		6.6900	5.7074	5.7074	5.0760	5.0760	3.1283	3.1283
H7	1.0902	2.1505	3.3328	4.4905	5.6737	6.6900		1.7698	1.7698	2.4940	2.4940	4.7340	4.7340
H8	1.0895	2.1538	2.6455	3.9634	4.8356	5.7074	1.7698		1.7678	3.0671	2.5055	4.5784	4.2228
H9	1.0895	2.1538	2.6455	3.9634	4.8356	5.7074	1.7698	1.7678		2.5055	3.0671	4.2228	4.5784
H10	2.1612	1.0981	2.0690	2.6205	3.9704	5.0760	2.4940	3.0671	2.5055		1.7702	2.4417	3.0159
H11	2.1612	1.0981	2.0690	2.6205	3.9704	5.0760	2.4940	2.5055	3.0671	1.7702		3.0159	2.4417
H12	4.0392	2.6563	2.0768	1.0985	2.0875	3.1283	4.7340	4.5784	4.2228	2.4417	3.0159		1.7705
H13	4.0392	2.6563	2.0768	1.0985	2.0875	3.1283	4.7340	4.2228	4.5784	3.0159	2.4417	1.7705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.587	C1	C2	H10	110.578
C1	C2	H11	110.578	C2	C1	H7	110.195
C2	C1	H8	110.500	C2	C1	H9	110.500
C2	O3	C4	113.425	O3	C2	H10	109.840
O3	C2	H11	109.840	O3	C4	C5	109.628
O3	C4	H12	111.901	O3	C4	H13	111.901
C4	C5	N6	178.544	C5	C4	H12	107.925
C5	C4	H13	107.925	H7	C1	H8	108.573
H7	C1	H9	108.573	H8	C1	H9	108.439
H10	C2	H11	107.414	H12	C4	H13	107.393

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: B3LYP/Def2TZVPP

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	-0.236
2	C	0.028
3	O	-0.295
4	C	0.121
5	C	-0.232
6	N	0.019
7	H	0.077
8	H	0.091
9	H	0.091
10	H	0.071
11	H	0.071
12	H	0.097
13	H	0.097

	x	y	z	Total
	-4.521	1.726	0.000	4.839
CHELPG
AIM
ESP

	x	y	z
x	9.224	-1.819	0.000
y	-1.819	9.617	0.000
z	0.000	0.000	6.809

<r²>	231.745
(<r²>)^1/2	15.223

All results from a given calculation for C4H7NO (Ethoxyacetonitrile)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)