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	hartrees
Energy at 0K	-286.371019
Energy at 298.15K	-286.378832
HF Energy	-286.371019
Nuclear repulsion energy	217.073204

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3018	15.90
2	A'	3059	2943	11.91
3	A'	2989	2875	49.76
4	A'	2981	2867	27.59
5	A'	2391	2300	1.17
6	A'	1519	1461	6.05
7	A'	1493	1436	1.36
8	A'	1486	1429	6.35
9	A'	1444	1389	7.27
10	A'	1403	1349	15.38
11	A'	1377	1324	43.53
12	A'	1180	1135	220.78
13	A'	1156	1112	18.58
14	A'	1068	1028	19.07
15	A'	966	929	4.88
16	A'	909	874	4.98
17	A'	565	543	1.26
18	A'	423	407	1.10
19	A'	303	292	2.48
20	A'	133	128	3.60
21	A"	3140	3020	18.08
22	A"	3017	2902	1.27
23	A"	3009	2894	56.56
24	A"	1476	1420	7.38
25	A"	1303	1253	2.42
26	A"	1261	1213	3.42
27	A"	1182	1137	5.90
28	A"	1027	988	0.73
29	A"	822	791	0.91
30	A"	379	364	1.75
31	A"	243	234	0.20
32	A"	116	112	6.34
33	A"	78	75	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-1.020	2.506	0.000
C2	-1.255	1.019	0.000
O3	0.000	0.363	0.000
C4	-0.140	-1.026	0.000
C5	1.175	-1.655	0.000
N6	2.195	-2.183	0.000
H7	-1.974	3.034	0.000
H8	-0.458	2.807	0.884
H9	-0.458	2.807	-0.884
H10	-1.829	0.714	-0.886
H11	-1.829	0.714	0.886
H12	-0.690	-1.378	-0.886
H13	-0.690	-1.378	0.886

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5053	2.3731	3.6400	4.7045	5.6851	1.0908	1.0902	1.0902	2.1567	2.1567	3.9971	3.9971
C2	1.5053		1.4160	2.3294	3.6135	4.7069	2.1397	2.1479	2.1479	1.0991	1.0991	2.6171	2.6171
O3	2.3731	1.4160		1.3964	2.3355	3.3616	3.3215	2.6390	2.6390	2.0626	2.0626	2.0713	2.0713
C4	3.6400	2.3294	1.3964		1.4583	2.6060	4.4555	3.9467	3.9467	2.5818	2.5818	1.0997	1.0997
C5	4.7045	3.6135	2.3355	1.4583		1.1480	5.6488	4.8331	4.8331	3.9276	3.9276	2.0831	2.0831
N6	5.6851	4.7069	3.3616	2.6060	1.1480		6.6784	5.7201	5.7201	5.0370	5.0370	3.1228	3.1228
H7	1.0908	2.1397	3.3215	4.4555	5.6488	6.6784		1.7699	1.7699	2.4880	2.4880	4.6799	4.6799
H8	1.0902	2.1479	2.6390	3.9467	4.8331	5.7201	1.7699		1.7688	3.0652	2.5023	4.5495	4.1911
H9	1.0902	2.1479	2.6390	3.9467	4.8331	5.7201	1.7699	1.7688		2.5023	3.0652	4.1911	4.5495
H10	2.1567	1.0991	2.0626	2.5818	3.9276	5.0370	2.4880	3.0652	2.5023		1.7720	2.3822	2.9687
H11	2.1567	1.0991	2.0626	2.5818	3.9276	5.0370	2.4880	2.5023	3.0652	1.7720		2.9687	2.3822
H12	3.9971	2.6171	2.0713	1.0997	2.0831	3.1228	4.6799	4.5495	4.1911	2.3822	2.9687		1.7712
H13	3.9971	2.6171	2.0713	1.0997	2.0831	3.1228	4.6799	4.1911	4.5495	2.9687	2.3822	1.7712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.615	C1	C2	H10	110.848
C1	C2	H11	110.848	C2	C1	H7	109.991
C2	C1	H8	110.684	C2	C1	H9	110.684
C2	O3	C4	111.834	O3	C2	H10	109.541
O3	C2	H11	109.541	O3	C4	C5	109.769
O3	C4	H12	111.605	O3	C4	H13	111.605
C4	C5	N6	178.144	C5	C4	H12	108.224
C5	C4	H13	108.224	H7	C1	H8	108.490
H7	C1	H9	108.490	H8	C1	H9	108.434
H10	C2	H11	107.431	H12	C4	H13	107.280

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: HSEh1PBE/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: HSEh1PBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)