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	hartrees
Energy at 0K	-282.653298
Energy at 298.15K	-282.660759
HF Energy	-282.653298
Nuclear repulsion energy	211.596980

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3542	3128	0.05
2	A'	3367	2974	0.10
3	A'	3292	2907	11.44
4	A'	3264	2882	6.87
5	A'	2435	2151	21.21
6	A'	1702	1503	3.29
7	A'	1681	1485	4.69
8	A'	1647	1454	2.50
9	A'	1582	1397	5.57
10	A'	1525	1347	8.17
11	A'	1448	1278	61.39
12	A'	1261	1114	20.73
13	A'	1210	1068	15.33
14	A'	1125	994	3.30
15	A'	1008	891	1.87
16	A'	972	859	1.52
17	A'	563	497	0.20
18	A'	439	388	0.70
19	A'	307	271	1.24
20	A'	133	118	1.87
21	A"	3545	3131	0.14
22	A"	3395	2998	11.02
23	A"	3353	2961	2.74
24	A"	1679	1483	3.83
25	A"	1382	1221	0.17
26	A"	1290	1140	1.70
27	A"	1236	1092	8.36
28	A"	1065	941	0.20
29	A"	887	783	2.06
30	A"	379	335	0.72
31	A"	209	185	0.15
32	A"	126	111	4.15
33	A"	85	75	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	-1.435	2.374	0.000
C2	-1.407	0.831	0.000
O3	0.000	0.417	0.000
C4	-0.004	-1.047	0.000
C5	1.416	-1.523	0.000
N6	2.544	-1.907	0.000
H7	-2.474	2.727	0.000
H8	-0.928	2.765	0.892
H9	-0.928	2.765	-0.892
H10	-1.935	0.438	-0.896
H11	-1.935	0.438	0.896
H12	-0.518	-1.465	-0.898
H13	-0.518	-1.465	0.898

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5430	2.4265	3.7082	4.8283	5.8449	1.0977	1.0974	1.0974	2.1910	2.1910	4.0484	4.0484
C2	1.5430		1.4666	2.3444	3.6759	4.8076	2.1756	2.1825	2.1825	1.1119	1.1119	2.6217	2.6217
O3	2.4265	1.4666		1.4642	2.4018	3.4463	3.3849	2.6776	2.6776	2.1326	2.1326	2.1491	2.1491
C4	3.7082	2.3444	1.4642		1.4981	2.6898	4.5106	4.0226	4.0226	2.5958	2.5958	1.1161	1.1161
C5	4.8283	3.6759	2.4018	1.4981		1.1917	5.7616	4.9674	4.9674	3.9851	3.9851	2.1333	2.1333
N6	5.8449	4.8076	3.4463	2.6898	1.1917		6.8311	5.8894	5.8894	5.1353	5.1353	3.2215	3.2215
H7	1.0977	2.1756	3.3849	4.5106	5.7616	6.8311		1.7849	1.7849	2.5164	2.5164	4.7131	4.7131
H8	1.0974	2.1825	2.6776	4.0226	4.9674	5.8894	1.7849		1.7832	3.1021	2.5352	4.6119	4.2504
H9	1.0974	2.1825	2.6776	4.0226	4.9674	5.8894	1.7849	1.7832		2.5352	3.1021	4.2504	4.6119
H10	2.1910	1.1119	2.1326	2.5958	3.9851	5.1353	2.5164	3.1021	2.5352		1.7919	2.3736	2.9755
H11	2.1910	1.1119	2.1326	2.5958	3.9851	5.1353	2.5164	2.5352	3.1021	1.7919		2.9755	2.3736
H12	4.0484	2.6217	2.1491	1.1161	2.1333	3.2215	4.7131	4.6119	4.2504	2.3736	2.9755		1.7967
H13	4.0484	2.6217	2.1491	1.1161	2.1333	3.2215	4.7131	4.2504	4.6119	2.9755	2.3736	1.7967

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.440	C1	C2	H10	110.173
C1	C2	H11	110.173	C2	C1	H7	109.797
C2	C1	H8	110.359	C2	C1	H9	110.359
C2	O3	C4	106.247	O3	C2	H10	110.849
O3	C2	H11	110.849	O3	C4	C5	108.338
O3	C4	H12	112.092	O3	C4	H13	112.092
C4	C5	N6	179.660	C5	C4	H12	108.503
C5	C4	H13	108.503	H7	C1	H8	108.806
H7	C1	H9	108.806	H8	C1	H9	108.674
H10	C2	H11	107.378	H12	C4	H13	107.204

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: HSEh1PBE/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)