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	hartrees
Energy at 0K	-284.691480
Energy at 298.15K	-284.699369
HF Energy	-284.691480
Nuclear repulsion energy	214.716645

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3041	13.83
2	A'	3088	2964	8.29
3	A'	3015	2894	46.60
4	A'	3009	2889	9.89
5	A'	2390	2295	0.09
6	A'	1587	1523	5.19
7	A'	1566	1504	3.04
8	A'	1559	1497	10.49
9	A'	1465	1406	6.16
10	A'	1459	1400	12.93
11	A'	1386	1330	45.19
12	A'	1166	1119	52.21
13	A'	1113	1069	115.38
14	A'	1030	988	7.76
15	A'	972	933	10.64
16	A'	898	862	5.85
17	A'	601	577	0.76
18	A'	417	400	1.53
19	A'	310	298	1.87
20	A'	133	127	2.05
21	A"	3174	3046	15.25
22	A"	3050	2928	36.52
23	A"	3037	2915	32.75
24	A"	1546	1484	9.12
25	A"	1326	1273	0.03
26	A"	1283	1232	0.82
27	A"	1196	1148	8.92
28	A"	1061	1019	0.35
29	A"	868	833	2.65
30	A"	467	448	0.06
31	A"	236	227	0.57
32	A"	115	111	7.59
33	A"	76	73	0.68

Atom	x (Å)	y (Å)	z (Å)
C1	-0.992	2.520	0.000
C2	-1.295	1.031	0.000
O3	0.000	0.360	0.000
C4	-0.161	-1.076	0.000
C5	1.166	-1.670	0.000
N6	2.227	-2.142	0.000
H7	-1.919	3.101	0.000
H8	-0.406	2.775	0.888
H9	-0.406	2.775	-0.888
H10	-1.874	0.745	-0.892
H11	-1.874	0.745	0.892
H12	-0.712	-1.426	-0.889
H13	-0.712	-1.426	0.889

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5195	2.3767	3.6910	4.7134	5.6656	1.0944	1.0935	1.0935	2.1731	2.1731	4.0540	4.0540
C2	1.5195		1.4580	2.3927	3.6541	4.7405	2.1624	2.1491	2.1491	1.1011	1.1011	2.6764	2.6764
O3	2.3767	1.4580		1.4454	2.3416	3.3500	3.3461	2.6047	2.6047	2.1109	2.1109	2.1178	2.1178
C4	3.6910	2.3927	1.4454		1.4541	2.6154	4.5323	3.9598	3.9598	2.6549	2.6549	1.1023	1.1023
C5	4.7134	3.6541	2.3416	1.4541		1.1613	5.6822	4.7981	4.7981	3.9843	3.9843	2.0921	2.0921
N6	5.6656	4.7405	3.3500	2.6154	1.1613		6.6848	5.6482	5.6482	5.0946	5.0946	3.1532	3.1532
H7	1.0944	2.1624	3.3461	4.5323	5.6822	6.6848		1.7841	1.7841	2.5193	2.5193	4.7685	4.7685
H8	1.0935	2.1491	2.6047	3.9598	4.7981	5.6482	1.7841		1.7754	3.0723	2.5046	4.5708	4.2116
H9	1.0935	2.1491	2.6047	3.9598	4.7981	5.6482	1.7841	1.7754		2.5046	3.0723	4.2116	4.5708
H10	2.1731	1.1011	2.1109	2.6549	3.9843	5.0946	2.5193	3.0723	2.5046		1.7834	2.4625	3.0386
H11	2.1731	1.1011	2.1109	2.6549	3.9843	5.0946	2.5193	2.5046	3.0723	1.7834		3.0386	2.4625
H12	4.0540	2.6764	2.1178	1.1023	2.0921	3.1532	4.7685	4.5708	4.2116	2.4625	3.0386		1.7772
H13	4.0540	2.6764	2.1178	1.1023	2.0921	3.1532	4.7685	4.2116	4.5708	3.0386	2.4625	1.7772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	105.896	C1	C2	H10	111.033
C1	C2	H11	111.033	C2	C1	H7	110.585
C2	C1	H8	109.582	C2	C1	H9	109.582
C2	O3	C4	110.994	O3	C2	H10	110.367
O3	C2	H11	110.367	O3	C4	C5	107.719
O3	C4	H12	111.749	O3	C4	H13	111.749
C4	C5	N6	179.857	C5	C4	H12	109.068
C5	C4	H13	109.068	H7	C1	H8	109.259
H7	C1	H9	109.259	H8	C1	H9	108.539
H10	C2	H11	108.157	H12	C4	H13	107.440

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: HSEh1PBE/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)