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	hartrees
Energy at 0K	-286.394301
Energy at 298.15K	-286.401938
HF Energy	-286.394301
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3086	3025	25.99
2	A'	3008	2949	17.56
3	A'	2919	2861	83.14
4	A'	2908	2851	16.80
5	A'	2301	2256	0.19
6	A'	1529	1499	2.32
7	A'	1503	1473	1.37
8	A'	1493	1464	7.20
9	A'	1434	1406	10.75
10	A'	1402	1375	7.13
11	A'	1365	1338	70.08
12	A'	1136	1114	48.74
13	A'	1107	1086	185.91
14	A'	1021	1001	16.25
15	A'	938	920	7.92
16	A'	883	865	6.96
17	A'	545	534	0.87
18	A'	416	408	1.01
19	A'	294	289	2.02
20	A'	128	126	3.04
21	A"	3093	3032	28.04
22	A"	2945	2887	43.10
23	A"	2931	2874	65.51
24	A"	1486	1457	5.35
25	A"	1286	1261	1.80
26	A"	1239	1215	3.19
27	A"	1173	1150	6.46
28	A"	1020	1000	0.86
29	A"	820	804	0.74
30	A"	365	358	1.50
31	A"	243	239	0.29
32	A"	109	107	5.88
33	A"	68	67	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-1.007	2.532	0.000
C2	-1.267	1.033	0.000
O3	0.000	0.365	0.000
C4	-0.156	-1.041	0.000
C5	1.173	-1.675	0.000
N6	2.216	-2.203	0.000
H7	-1.961	3.078	0.000
H8	-0.436	2.823	0.891
H9	-0.436	2.823	-0.891
H10	-1.850	0.732	-0.893
H11	-1.850	0.732	0.893
H12	-0.715	-1.392	-0.891
H13	-0.715	-1.392	0.891

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5209	2.3898	3.6728	4.7377	5.7275	1.0992	1.0982	1.0982	2.1783	2.1783	4.0345	4.0345
C2	1.5209		1.4326	2.3531	3.6448	4.7540	2.1596	2.1656	2.1656	1.1079	1.1079	2.6423	2.6423
O3	2.3898	1.4326		1.4142	2.3524	3.3913	3.3481	2.6512	2.6512	2.0871	2.0871	2.0956	2.0956
C4	3.6728	2.3531	1.4142		1.4718	2.6408	4.4974	3.9755	3.9755	2.6103	2.6103	1.1090	1.1090
C5	4.7377	3.6448	2.3524	1.4718		1.1691	5.6930	4.8592	4.8592	3.9661	3.9661	2.1061	2.1061
N6	5.7275	4.7540	3.3913	2.6408	1.1691		6.7331	5.7520	5.7520	5.0937	5.0937	3.1682	3.1682
H7	1.0992	2.1596	3.3481	4.4974	5.6930	6.7331		1.7850	1.7850	2.5122	2.5122	4.7257	4.7257
H8	1.0982	2.1656	2.6512	3.9755	4.8592	5.7520	1.7850		1.7825	3.0911	2.5244	4.5853	4.2247
H9	1.0982	2.1656	2.6512	3.9755	4.8592	5.7520	1.7850	1.7825		2.5244	3.0911	4.2247	4.5853
H10	2.1783	1.1079	2.0871	2.6103	3.9661	5.0937	2.5122	3.0911	2.5244		1.7853	2.4092	2.9977
H11	2.1783	1.1079	2.0871	2.6103	3.9661	5.0937	2.5122	2.5244	3.0911	1.7853		2.9977	2.4092
H12	4.0345	2.6423	2.0956	1.1090	2.1061	3.1682	4.7257	4.5853	4.2247	2.4092	2.9977		1.7822
H13	4.0345	2.6423	2.0956	1.1090	2.1061	3.1682	4.7257	4.2247	4.5853	2.9977	2.4092	1.7822

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.159	C1	C2	H10	110.593
C1	C2	H11	110.593	C2	C1	H7	110.138
C2	C1	H8	110.430	C2	C1	H9	110.430
C2	O3	C4	112.666	O3	C2	H10	110.140
O3	C2	H11	110.140	O3	C4	C5	109.348
O3	C4	H12	112.128	O3	C4	H13	112.128
C4	C5	N6	178.892	C5	C4	H12	108.046
C5	C4	H13	108.046	H7	C1	H8	108.679
H7	C1	H9	108.679	H8	C1	H9	108.429
H10	C2	H11	107.227	H12	C4	H13	106.976

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: B97D3/6-31G*

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	-0.468
2	C	-0.030
3	O	-0.442
4	C	-0.081
5	C	0.363
6	N	-0.460
7	H	0.156
8	H	0.172
9	H	0.172
10	H	0.133
11	H	0.133
12	H	0.176
13	H	0.176

	x	y	z	Total
	-4.312	1.513	0.000	4.570
CHELPG
AIM
ESP

	x	y	z
x	8.449	-1.932	0.000
y	-1.932	8.381	0.000
z	0.000	0.000	5.824

<r²>	232.944
(<r²>)^1/2	15.263

All results from a given calculation for C4H7NO (Ethoxyacetonitrile)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)