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	hartrees
Energy at 0K	-286.614969
Energy at 298.15K	-286.622707
HF Energy	-286.614969
Nuclear repulsion energy	215.224465

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3119	3027	20.20
2	A'	3045	2955	14.49
3	A'	2981	2893	67.84
4	A'	2974	2886	16.44
5	A'	2356	2286	0.65
6	A'	1501	1457	4.49
7	A'	1474	1430	2.32
8	A'	1468	1425	4.35
9	A'	1427	1385	8.52
10	A'	1388	1347	10.90
11	A'	1357	1317	46.23
12	A'	1141	1107	132.51
13	A'	1136	1102	103.71
14	A'	1043	1012	18.55
15	A'	953	924	6.68
16	A'	893	866	6.71
17	A'	550	534	0.98
18	A'	418	406	1.10
19	A'	298	289	2.30
20	A'	132	128	3.51
21	A"	3127	3034	22.71
22	A"	3012	2923	8.93
23	A"	3006	2917	55.42
24	A"	1457	1414	6.43
25	A"	1288	1250	2.37
26	A"	1241	1204	3.12
27	A"	1170	1136	5.43
28	A"	1016	986	0.99
29	A"	819	795	0.58
30	A"	364	353	1.58
31	A"	239	232	0.19
32	A"	114	110	6.67
33	A"	77	75	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.977	2.544	0.000
C2	-1.253	1.052	0.000
O3	0.000	0.361	0.000
C4	-0.164	-1.040	0.000
C5	1.157	-1.686	0.000
N6	2.181	-2.230	0.000
H7	-1.927	3.097	0.000
H8	-0.405	2.832	0.891
H9	-0.405	2.832	-0.891
H10	-1.834	0.758	-0.893
H11	-1.834	0.758	0.893
H12	-0.720	-1.382	-0.893
H13	-0.720	-1.382	0.893

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5169	2.3916	3.6752	4.7374	5.7239	1.0988	1.0977	1.0977	2.1729	2.1729	4.0341	4.0341
C2	1.5169		1.4307	2.3587	3.6471	4.7499	2.1528	2.1635	2.1635	1.1054	1.1054	2.6468	2.6468
O3	2.3916	1.4307		1.4106	2.3509	3.3866	3.3461	2.6581	2.6581	2.0780	2.0780	2.0863	2.0863
C4	3.6752	2.3587	1.4106		1.4698	2.6292	4.4969	3.9808	3.9808	2.6115	2.6115	1.1059	1.1059
C5	4.7374	3.6471	2.3509	1.4698		1.1598	5.6903	4.8626	4.8626	3.9639	3.9639	2.1001	2.1001
N6	5.7239	4.7499	3.3866	2.6292	1.1598		6.7265	5.7538	5.7538	5.0836	5.0836	3.1512	3.1512
H7	1.0988	2.1528	3.3461	4.4969	5.6903	6.7265		1.7832	1.7832	2.5053	2.5053	4.7235	4.7235
H8	1.0977	2.1635	2.6581	3.9808	4.8626	5.7538	1.7832		1.7828	3.0868	2.5188	4.5869	4.2257
H9	1.0977	2.1635	2.6581	3.9808	4.8626	5.7538	1.7832	1.7828		2.5188	3.0868	4.2257	4.5869
H10	2.1729	1.1054	2.0780	2.6115	3.9639	5.0836	2.5053	3.0868	2.5188		1.7859	2.4123	3.0013
H11	2.1729	1.1054	2.0780	2.6115	3.9639	5.0836	2.5053	2.5188	3.0868	1.7859		3.0013	2.4123
H12	4.0341	2.6468	2.0863	1.1059	2.1001	3.1512	4.7235	4.5869	4.2257	2.4123	3.0013		1.7855
H13	4.0341	2.6468	2.0863	1.1059	2.1001	3.1512	4.7235	4.2257	4.5869	3.0013	2.4123	1.7855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.427	C1	C2	H10	110.940
C1	C2	H11	110.940	C2	C1	H7	109.746
C2	C1	H8	110.663	C2	C1	H9	110.663
C2	O3	C4	112.227	O3	C2	H10	109.375
O3	C2	H11	109.375	O3	C4	C5	109.392
O3	C4	H12	111.423	O3	C4	H13	111.423
C4	C5	N6	178.068	C5	C4	H12	108.424
C5	C4	H13	108.424	H7	C1	H8	108.555
H7	C1	H9	108.555	H8	C1	H9	108.601
H10	C2	H11	107.762	H12	C4	H13	107.656

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: B3LYP/aug-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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All results from a given calculation for C4H7NO (Ethoxyacetonitrile)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)