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	hartrees
Energy at 0K	-286.688555
Energy at 298.15K	-286.696319
HF Energy	-286.688555
Nuclear repulsion energy	216.202298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3107	3003	21.16
2	A'	3041	2940	14.09
3	A'	2971	2872	61.74
4	A'	2964	2865	19.47
5	A'	2369	2290	0.63
6	A'	1529	1478	4.23
7	A'	1502	1452	0.62
8	A'	1498	1448	6.62
9	A'	1448	1399	8.26
10	A'	1412	1365	8.99
11	A'	1382	1336	51.05
12	A'	1150	1111	71.58
13	A'	1136	1098	168.25
14	A'	1038	1003	16.78
15	A'	954	922	8.27
16	A'	896	866	6.42
17	A'	558	539	1.09
18	A'	419	405	1.02
19	A'	300	290	2.20
20	A'	133	128	3.42
21	A"	3113	3009	23.41
22	A"	2994	2894	5.48
23	A"	2988	2888	65.02
24	A"	1485	1435	6.52
25	A"	1303	1260	2.41
26	A"	1260	1218	3.58
27	A"	1185	1146	6.15
28	A"	1033	999	1.22
29	A"	828	800	0.56
30	A"	372	360	1.58
31	A"	240	232	0.32
32	A"	112	109	6.18
33	A"	75	72	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.957	2.541	0.000
C2	-1.243	1.056	0.000
O3	0.000	0.358	0.000
C4	-0.167	-1.038	0.000
C5	1.144	-1.688	0.000
N6	2.157	-2.231	0.000
H7	-1.892	3.102	0.000
H8	-0.385	2.822	0.884
H9	-0.385	2.822	-0.884
H10	-1.826	0.770	-0.885
H11	-1.826	0.770	0.885
H12	-0.722	-1.379	-0.885
H13	-0.722	-1.379	0.885

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5127	2.3842	3.6656	4.7223	5.6980	1.0905	1.0895	1.0895	2.1622	2.1622	4.0254	4.0254
C2	1.5127		1.4255	2.3541	3.6366	4.7285	2.1469	2.1531	2.1531	1.0978	1.0978	2.6420	2.6420
O3	2.3842	1.4255		1.4059	2.3437	3.3691	3.3336	2.6461	2.6461	2.0705	2.0705	2.0783	2.0783
C4	3.6656	2.3541	1.4059		1.4634	2.6122	4.4853	3.9660	3.9660	2.6086	2.6086	1.0986	1.0986
C5	4.7223	3.6366	2.3437	1.4634		1.1492	5.6713	4.8433	4.8433	3.9553	3.9553	2.0884	2.0884
N6	5.6980	4.7285	3.3691	2.6122	1.1492		6.6958	5.7246	5.7246	5.0645	5.0645	3.1302	3.1302
H7	1.0905	2.1469	3.3336	4.4853	5.6713	6.6958		1.7696	1.7696	2.4953	2.4953	4.7148	4.7148
H8	1.0895	2.1531	2.6461	3.9660	4.8433	5.7246	1.7696		1.7677	3.0684	2.5069	4.5702	4.2140
H9	1.0895	2.1531	2.6461	3.9660	4.8433	5.7246	1.7696	1.7677		2.5069	3.0684	4.2140	4.5702
H10	2.1622	1.0978	2.0705	2.6086	3.9553	5.0645	2.4953	3.0684	2.5069		1.7710	2.4155	2.9948
H11	2.1622	1.0978	2.0705	2.6086	3.9553	5.0645	2.4953	2.5069	3.0684	1.7710		2.9948	2.4155
H12	4.0254	2.6420	2.0783	1.0986	2.0884	3.1302	4.7148	4.5702	4.2140	2.4155	2.9948		1.7697
H13	4.0254	2.6420	2.0783	1.0986	2.0884	3.1302	4.7148	4.2140	4.5702	2.9948	2.4155	1.7697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.433	C1	C2	H10	110.840
C1	C2	H11	110.840	C2	C1	H7	110.056
C2	C1	H8	110.616	C2	C1	H9	110.616
C2	O3	C4	112.490	O3	C2	H10	109.596
O3	C2	H11	109.596	O3	C4	C5	109.521
O3	C4	H12	111.577	O3	C4	H13	111.577
C4	C5	N6	178.176	C5	C4	H12	108.367
C5	C4	H13	108.367	H7	C1	H8	108.527
H7	C1	H9	108.527	H8	C1	H9	108.435
H10	C2	H11	107.525	H12	C4	H13	107.314

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: B3LYP/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)