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	hartrees
Energy at 0K	-286.217917
Energy at 298.15K	-286.225572
HF Energy	-286.217917
Nuclear repulsion energy	214.719694

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3082	3031	17.20
2	A'	3002	2952	12.21
3	A'	2903	2855	67.05
4	A'	2890	2842	19.44
5	A'	2294	2256	0.25
6	A'	1510	1485	3.13
7	A'	1483	1459	1.64
8	A'	1471	1447	8.51
9	A'	1413	1389	12.74
10	A'	1380	1357	8.10
11	A'	1343	1321	60.49
12	A'	1134	1116	123.98
13	A'	1117	1098	95.01
14	A'	1028	1011	17.81
15	A'	939	923	4.29
16	A'	884	869	5.66
17	A'	543	534	0.79
18	A'	413	407	1.00
19	A'	293	288	1.89
20	A'	129	127	2.97
21	A"	3086	3035	19.02
22	A"	2930	2882	40.99
23	A"	2910	2862	51.01
24	A"	1466	1441	6.69
25	A"	1268	1247	1.63
26	A"	1220	1199	3.61
27	A"	1159	1140	6.49
28	A"	1006	989	0.49
29	A"	810	797	1.22
30	A"	369	363	1.19
31	A"	249	245	0.25
32	A"	113	111	5.72
33	A"	78	76	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.039	2.520	0.000
C2	-1.275	1.018	0.000
O3	0.000	0.370	0.000
C4	-0.142	-1.037	0.000
C5	1.189	-1.662	0.000
N6	2.237	-2.187	0.000
H7	-2.002	3.056	0.000
H8	-0.469	2.822	0.894
H9	-0.469	2.822	-0.894
H10	-1.859	0.708	-0.895
H11	-1.859	0.708	0.895
H12	-0.701	-1.397	-0.894
H13	-0.701	-1.397	0.894

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5198	2.3879	3.6682	4.7380	5.7347	1.1028	1.1020	1.1020	2.1805	2.1805	4.0317	4.0317
C2	1.5198		1.4308	2.3473	3.6410	4.7553	2.1639	2.1681	2.1681	1.1128	1.1128	2.6389	2.6389
O3	2.3879	1.4308		1.4138	2.3538	3.3974	3.3508	2.6517	2.6517	2.0908	2.0908	2.1004	2.1004
C4	3.6682	2.3473	1.4138		1.4701	2.6422	4.4965	3.9744	3.9744	2.6071	2.6071	1.1142	1.1142
C5	4.7380	3.6410	2.3538	1.4701		1.1723	5.6962	4.8631	4.8631	3.9635	3.9635	2.1075	2.1075
N6	5.7347	4.7553	3.3974	2.6422	1.1723		6.7430	5.7630	5.7630	5.0954	5.0954	3.1710	3.1710
H7	1.1028	2.1639	3.3508	4.4965	5.6962	6.7430		1.7899	1.7899	2.5171	2.5171	4.7252	4.7252
H8	1.1020	2.1681	2.6517	3.9744	4.8631	5.7630	1.7899		1.7875	3.0980	2.5292	4.5878	4.2252
H9	1.1020	2.1681	2.6517	3.9744	4.8631	5.7630	1.7899	1.7875		2.5292	3.0980	4.2252	4.5878
H10	2.1805	1.1128	2.0908	2.6071	3.9635	5.0954	2.5171	3.0980	2.5292		1.7907	2.4030	2.9959
H11	2.1805	1.1128	2.0908	2.6071	3.9635	5.0954	2.5171	2.5292	3.0980	1.7907		2.9959	2.4030
H12	4.0317	2.6389	2.1004	1.1142	2.1075	3.1710	4.7252	4.5878	4.2252	2.4030	2.9959		1.7877
H13	4.0317	2.6389	2.1004	1.1142	2.1075	3.1710	4.7252	4.2252	4.5878	2.9959	2.4030	1.7877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.015	C1	C2	H10	110.901
C1	C2	H11	110.901	C2	C1	H7	110.179
C2	C1	H8	110.556	C2	C1	H9	110.556
C2	O3	C4	111.215	O3	C2	H10	109.944
O3	C2	H11	109.944	O3	C4	C5	109.395
O3	C4	H12	111.830	O3	C4	H13	111.830
C4	C5	N6	178.510	C5	C4	H12	108.486
C5	C4	H13	108.486	H7	C1	H8	108.550
H7	C1	H9	108.550	H8	C1	H9	108.386
H10	C2	H11	107.143	H12	C4	H13	106.687

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: PBEPBEultrafine/6-31G*

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/6-31G*

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)