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	hartrees
Energy at 0K	-286.328818
Energy at 298.15K	-286.336453
HF Energy	-286.328818
Nuclear repulsion energy	215.192752

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3052	3018	14.98
2	A'	2979	2946	12.32
3	A'	2891	2859	69.78
4	A'	2883	2851	16.26
5	A'	2277	2252	0.43
6	A'	1467	1451	4.84
7	A'	1446	1430	1.84
8	A'	1432	1416	6.26
9	A'	1383	1368	9.79
10	A'	1352	1337	6.52
11	A'	1320	1305	39.46
12	A'	1112	1099	56.13
13	A'	1097	1085	170.33
14	A'	1015	1004	19.31
15	A'	932	922	2.78
16	A'	870	860	7.24
17	A'	540	534	0.88
18	A'	408	403	1.00
19	A'	290	287	2.09
20	A'	128	127	3.28
21	A"	3056	3022	17.69
22	A"	2917	2884	24.60
23	A"	2902	2870	40.50
24	A"	1430	1414	7.18
25	A"	1252	1238	1.72
26	A"	1205	1192	3.22
27	A"	1137	1124	5.63
28	A"	986	975	0.67
29	A"	797	788	0.97
30	A"	360	356	1.09
31	A"	235	232	0.14
32	A"	112	111	5.90
33	A"	77	76	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.087	2.502	0.000
C2	-1.287	1.001	0.000
O3	0.000	0.372	0.000
C4	-0.116	-1.038	0.000
C5	1.216	-1.644	0.000
N6	2.258	-2.158	0.000
H7	-2.061	3.010	0.000
H8	-0.529	2.820	0.891
H9	-0.529	2.820	-0.891
H10	-1.857	0.678	-0.893
H11	-1.857	0.678	0.893
H12	-0.665	-1.401	-0.892
H13	-0.665	-1.401	0.892

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5142	2.3914	3.6706	4.7423	5.7362	1.0986	1.0978	1.0978	2.1726	2.1726	4.0255	4.0255
C2	1.5142		1.4331	2.3517	3.6418	4.7488	2.1525	2.1623	2.1623	1.1077	1.1077	2.6366	2.6366
O3	2.3914	1.4331		1.4143	2.3538	3.3910	3.3477	2.6583	2.6583	2.0833	2.0833	2.0929	2.0929
C4	3.6706	2.3517	1.4143		1.4631	2.6247	4.4909	3.9806	3.9806	2.6026	2.6026	1.1092	1.1092
C5	4.7423	3.6418	2.3538	1.4631		1.1620	5.6916	4.8746	4.8746	3.9536	3.9536	2.0965	2.0965
N6	5.7362	4.7488	3.3910	2.6247	1.1620		6.7350	5.7742	5.7742	5.0768	5.0768	3.1490	3.1490
H7	1.0986	2.1525	3.3477	4.4909	5.6916	6.7350		1.7818	1.7818	2.5058	2.5058	4.7114	4.7114
H8	1.0978	2.1623	2.6583	3.9806	4.8746	5.7742	1.7818		1.7817	3.0878	2.5203	4.5836	4.2225
H9	1.0978	2.1623	2.6583	3.9806	4.8746	5.7742	1.7818	1.7817		2.5203	3.0878	4.2225	4.5836
H10	2.1726	1.1077	2.0833	2.6026	3.9536	5.0768	2.5058	3.0878	2.5203		1.7863	2.3957	2.9879
H11	2.1726	1.1077	2.0833	2.6026	3.9536	5.0768	2.5058	2.5203	3.0878	1.7863		2.9879	2.3957
H12	4.0255	2.6366	2.0929	1.1092	2.0965	3.1490	4.7114	4.5836	4.2225	2.3957	2.9879		1.7849
H13	4.0255	2.6366	2.0929	1.1092	2.0965	3.1490	4.7114	4.2225	4.5836	2.9879	2.3957	1.7849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.435	C1	C2	H10	110.961
C1	C2	H11	110.961	C2	C1	H7	109.922
C2	C1	H8	110.741	C2	C1	H9	110.741
C2	O3	C4	111.365	O3	C2	H10	109.498
O3	C2	H11	109.498	O3	C4	C5	109.770
O3	C4	H12	111.500	O3	C4	H13	111.500
C4	C5	N6	178.178	C5	C4	H12	108.404
C5	C4	H13	108.404	H7	C1	H8	108.440
H7	C1	H9	108.440	H8	C1	H9	108.488
H10	C2	H11	107.472	H12	C4	H13	107.143

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

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

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)