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	hartrees
Energy at 0K	-286.328818
Energy at 298.15K	-286.336453
HF Energy	-286.328818
Nuclear repulsion energy	215.201954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3053	3033	15.00
2	A'	2980	2961	12.33
3	A'	2893	2874	70.05
4	A'	2886	2868	15.66
5	A'	2278	2264	0.43
6	A'	1467	1457	4.81
7	A'	1446	1437	1.87
8	A'	1432	1423	6.17
9	A'	1384	1375	9.59
10	A'	1353	1345	6.58
11	A'	1320	1311	38.97
12	A'	1111	1104	44.68
13	A'	1094	1087	181.00
14	A'	1015	1008	19.19
15	A'	933	927	2.86
16	A'	869	864	7.54
17	A'	540	536	0.89
18	A'	408	405	1.01
19	A'	291	289	2.09
20	A'	128	127	3.27
21	A"	3057	3037	17.69
22	A"	2920	2901	21.87
23	A"	2906	2887	42.83
24	A"	1430	1421	7.16
25	A"	1252	1243	1.74
26	A"	1207	1199	3.11
27	A"	1137	1130	5.63
28	A"	986	980	0.69
29	A"	797	792	0.98
30	A"	361	358	1.10
31	A"	234	232	0.12
32	A"	114	113	5.94
33	A"	76	75	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.086	2.501	0.000
C2	-1.288	1.001	0.000
O3	0.000	0.372	0.000
C4	-0.116	-1.039	0.000
C5	1.216	-1.643	0.000
N6	2.258	-2.157	0.000
H7	-2.059	3.010	0.000
H8	-0.528	2.819	0.891
H9	-0.528	2.819	-0.891
H10	-1.857	0.678	-0.893
H11	-1.857	0.678	0.893
H12	-0.666	-1.401	-0.892
H13	-0.666	-1.401	0.892

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5139	2.3903	3.6702	4.7406	5.7338	1.0985	1.0977	1.0977	2.1725	2.1725	4.0248	4.0248
C2	1.5139		1.4336	2.3523	3.6417	4.7484	2.1518	2.1624	2.1624	1.1075	1.1075	2.6368	2.6368
O3	2.3903	1.4336		1.4151	2.3533	3.3900	3.3467	2.6573	2.6573	2.0836	2.0836	2.0932	2.0932
C4	3.6702	2.3523	1.4151		1.4628	2.6243	4.4906	3.9804	3.9804	2.6028	2.6028	1.1089	1.1089
C5	4.7406	3.6417	2.3533	1.4628		1.1618	5.6900	4.8729	4.8729	3.9533	3.9533	2.0965	2.0965
N6	5.7338	4.7484	3.3900	2.6243	1.1618		6.7329	5.7719	5.7719	5.0762	5.0762	3.1489	3.1489
H7	1.0985	2.1518	3.3467	4.4906	5.6900	6.7329		1.7815	1.7815	2.5057	2.5057	4.7109	4.7109
H8	1.0977	2.1624	2.6573	3.9804	4.8729	5.7719	1.7815		1.7817	3.0879	2.5203	4.5831	4.2219
H9	1.0977	2.1624	2.6573	3.9804	4.8729	5.7719	1.7815	1.7817		2.5203	3.0879	4.2219	4.5831
H10	2.1725	1.1075	2.0836	2.6028	3.9533	5.0762	2.5057	3.0879	2.5203		1.7865	2.3958	2.9881
H11	2.1725	1.1075	2.0836	2.6028	3.9533	5.0762	2.5057	2.5203	3.0879	1.7865		2.9881	2.3958
H12	4.0248	2.6368	2.0932	1.1089	2.0965	3.1489	4.7109	4.5831	4.2219	2.3958	2.9881		1.7849
H13	4.0248	2.6368	2.0932	1.1089	2.0965	3.1489	4.7109	4.2219	4.5831	2.9881	2.3958	1.7849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.346	C1	C2	H10	110.992
C1	C2	H11	110.992	C2	C1	H7	109.889
C2	C1	H8	110.774	C2	C1	H9	110.774
C2	O3	C4	111.327	O3	C2	H10	109.488
O3	C2	H11	109.488	O3	C4	C5	109.702
O3	C4	H12	111.485	O3	C4	H13	111.485
C4	C5	N6	178.174	C5	C4	H12	108.434
C5	C4	H13	108.434	H7	C1	H8	108.423
H7	C1	H9	108.423	H8	C1	H9	108.487
H10	C2	H11	107.519	H12	C4	H13	107.188

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: PBEPBE/aug-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: PBEPBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)