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	hartrees
Energy at 0K	-286.499317
Energy at 298.15K	-286.507110
HF Energy	-286.499317
Nuclear repulsion energy	216.221629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3010	21.27
2	A'	3072	2927	15.78
3	A'	3008	2866	51.08
4	A'	3000	2858	37.08
5	A'	2410	2296	0.94
6	A'	1534	1462	5.36
7	A'	1508	1437	0.36
8	A'	1506	1435	8.31
9	A'	1465	1396	10.12
10	A'	1420	1353	21.79
11	A'	1394	1328	55.34
12	A'	1203	1146	219.38
13	A'	1164	1109	21.93
14	A'	1072	1021	19.84
15	A'	967	921	10.31
16	A'	916	873	3.94
17	A'	561	535	0.71
18	A'	429	409	1.35
19	A'	305	291	2.07
20	A'	134	128	3.52
21	A"	3164	3014	21.44
22	A"	3048	2904	0.15
23	A"	3039	2895	71.01
24	A"	1496	1425	8.64
25	A"	1320	1258	4.18
26	A"	1269	1209	3.47
27	A"	1190	1134	6.90
28	A"	1036	987	1.44
29	A"	830	791	0.64
30	A"	371	354	1.31
31	A"	247	236	0.32
32	A"	115	110	7.72
33	A"	62	59	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	-0.853	2.569	0.000
C2	-1.205	1.095	0.000
O3	0.000	0.352	0.000
C4	-0.215	-1.028	0.000
C5	1.083	-1.722	0.000
N6	2.085	-2.298	0.000
H7	-1.765	3.173	0.000
H8	-0.267	2.821	0.887
H9	-0.267	2.821	-0.887
H10	-1.802	0.839	-0.890
H11	-1.802	0.839	0.890
H12	-0.774	-1.357	-0.890
H13	-0.774	-1.357	0.890

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5152	2.3761	3.6531	4.7076	5.6849	1.0937	1.0929	1.0929	2.1642	2.1642	4.0265	4.0265
C2	1.5152		1.4159	2.3425	3.6291	4.7258	2.1518	2.1551	2.1551	1.1016	1.1016	2.6441	2.6441
O3	2.3761	1.4159		1.3960	2.3391	3.3711	3.3281	2.6376	2.6376	2.0677	2.0677	2.0762	2.0762
C4	3.6531	2.3425	1.3960		1.4719	2.6271	4.4776	3.9501	3.9501	2.6067	2.6067	1.1013	1.1013
C5	4.7076	3.6291	2.3391	1.4719		1.1555	5.6630	4.8215	4.8215	3.9587	3.9587	2.0915	2.0915
N6	5.6849	4.7258	3.3711	2.6271	1.1555		6.6895	5.7025	5.7025	5.0730	5.0730	3.1386	3.1386
H7	1.0937	2.1518	3.3281	4.4776	5.6630	6.6895		1.7764	1.7764	2.4978	2.4978	4.7216	4.7216
H8	1.0929	2.1551	2.6376	3.9501	4.8215	5.7025	1.7764		1.7747	3.0725	2.5065	4.5685	4.2088
H9	1.0929	2.1551	2.6376	3.9501	4.8215	5.7025	1.7764	1.7747		2.5065	3.0725	4.2088	4.5685
H10	2.1642	1.1016	2.0677	2.6067	3.9587	5.0730	2.4978	3.0725	2.5065		1.7795	2.4246	3.0075
H11	2.1642	1.1016	2.0677	2.6067	3.9587	5.0730	2.4978	2.5065	3.0725	1.7795		3.0075	2.4246
H12	4.0265	2.6441	2.0762	1.1013	2.0915	3.1386	4.7216	4.5685	4.2088	2.4246	3.0075		1.7793
H13	4.0265	2.6441	2.0762	1.1013	2.0915	3.1386	4.7216	4.2088	4.5685	3.0075	2.4246	1.7793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.274	C1	C2	H10	110.602
C1	C2	H11	110.602	C2	C1	H7	110.090
C2	C1	H8	110.400	C2	C1	H9	110.400
C2	O3	C4	112.828	O3	C2	H10	109.809
O3	C2	H11	109.809	O3	C4	C5	109.269
O3	C4	H12	111.944	O3	C4	H13	111.944
C4	C5	N6	178.233	C5	C4	H12	107.876
C5	C4	H13	107.876	H7	C1	H8	108.668
H7	C1	H9	108.668	H8	C1	H9	108.564
H10	C2	H11	107.745	H12	C4	H13	107.768

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: wB97X-D/cc-pVDZ

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	-0.620
2	C	0.056
3	O	-0.333
4	C	0.166
5	C	0.062
6	N	-0.467
7	H	0.162
8	H	0.179
9	H	0.179
10	H	0.133
11	H	0.133
12	H	0.174
13	H	0.174

	x	y	z	Total
	-4.752	1.689	0.000	5.044
CHELPG
AIM
ESP

	x	y	z
x	8.920	-1.713	0.000
y	-1.713	8.898	0.000
z	0.000	0.000	6.478

<r²>	231.215
(<r²>)^1/2	15.206

All results from a given calculation for C4H7NO (Ethoxyacetonitrile)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)