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	hartrees
Energy at 0K	-286.239041
Energy at 298.15K	-286.246855
HF Energy	-286.239041
Nuclear repulsion energy	216.609431

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3016	17.21
2	A'	3089	2935	11.70
3	A'	3011	2861	60.37
4	A'	3004	2855	14.84
5	A'	2413	2293	0.63
6	A'	1559	1481	3.82
7	A'	1528	1452	1.12
8	A'	1523	1447	7.99
9	A'	1471	1398	10.22
10	A'	1429	1358	20.84
11	A'	1399	1329	61.25
12	A'	1208	1148	205.92
13	A'	1172	1113	20.99
14	A'	1081	1027	17.66
15	A'	974	926	6.85
16	A'	922	876	3.70
17	A'	566	538	1.03
18	A'	428	406	1.13
19	A'	304	289	2.26
20	A'	134	127	3.30
21	A"	3178	3020	18.16
22	A"	3043	2892	13.70
23	A"	3035	2885	66.90
24	A"	1510	1435	6.98
25	A"	1318	1253	2.47
26	A"	1274	1211	3.68
27	A"	1202	1142	7.27
28	A"	1045	993	0.76
29	A"	834	792	1.02
30	A"	385	366	1.75
31	A"	251	238	0.33
32	A"	117	111	6.57
33	A"	79	76	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.957	2.527	0.000
C2	-1.239	1.043	0.000
O3	0.000	0.360	0.000
C4	-0.172	-1.026	0.000
C5	1.140	-1.678	0.000
N6	2.162	-2.221	0.000
H7	-1.894	3.091	0.000
H8	-0.381	2.807	0.887
H9	-0.381	2.807	-0.887
H10	-1.826	0.755	-0.888
H11	-1.826	0.755	0.888
H12	-0.731	-1.370	-0.887
H13	-0.731	-1.370	0.887

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5107	2.3688	3.6387	4.6985	5.6812	1.0945	1.0939	1.0939	2.1643	2.1643	4.0035	4.0035
C2	1.5107		1.4146	2.3278	3.6139	4.7143	2.1508	2.1528	2.1528	1.1030	1.1030	2.6210	2.6210
O3	2.3688	1.4146		1.3967	2.3349	3.3674	3.3240	2.6306	2.6306	2.0689	2.0689	2.0773	2.0773
C4	3.6387	2.3278	1.3967		1.4650	2.6228	4.4631	3.9399	3.9399	2.5881	2.5881	1.1034	1.1034
C5	4.6985	3.6139	2.3349	1.4650		1.1580	5.6526	4.8180	4.8180	3.9379	3.9379	2.0930	2.0930
N6	5.6812	4.7143	3.3674	2.6228	1.1580		6.6846	5.7045	5.7045	5.0556	5.0556	3.1433	3.1433
H7	1.0945	2.1508	3.3240	4.4631	5.6526	6.6846		1.7772	1.7772	2.5001	2.5001	4.6956	4.6956
H8	1.0939	2.1528	2.6306	3.9399	4.8180	5.7045	1.7772		1.7741	3.0740	2.5096	4.5520	4.1920
H9	1.0939	2.1528	2.6306	3.9399	4.8180	5.7045	1.7772	1.7741		2.5096	3.0740	4.1920	4.5520
H10	2.1643	1.1030	2.0689	2.5881	3.9379	5.0556	2.5001	3.0740	2.5096		1.7764	2.3915	2.9785
H11	2.1643	1.1030	2.0689	2.5881	3.9379	5.0556	2.5001	2.5096	3.0740	1.7764		2.9785	2.3915
H12	4.0035	2.6210	2.0773	1.1034	2.0930	3.1433	4.6956	4.5520	4.1920	2.3915	2.9785		1.7745
H13	4.0035	2.6210	2.0773	1.1034	2.0930	3.1433	4.6956	4.1920	4.5520	2.9785	2.3915	1.7745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.100	C1	C2	H10	110.831
C1	C2	H11	110.831	C2	C1	H7	110.268
C2	C1	H8	110.470	C2	C1	H9	110.470
C2	O3	C4	111.786	O3	C2	H10	109.908
O3	C2	H11	109.908	O3	C4	C5	109.329
O3	C4	H12	111.840	O3	C4	H13	111.840
C4	C5	N6	178.405	C5	C4	H12	108.328
C5	C4	H13	108.328	H7	C1	H8	108.599
H7	C1	H9	108.599	H8	C1	H9	108.374
H10	C2	H11	107.268	H12	C4	H13	107.043

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: PBE1PBE/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: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)