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	hartrees
Energy at 0K	-286.530619
Energy at 298.15K	-286.538417
HF Energy	-286.530619
Nuclear repulsion energy	216.592588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	3014	25.09
2	A'	3054	2940	16.29
3	A'	2987	2875	65.25
4	A'	2977	2866	25.28
5	A'	2381	2292	0.60
6	A'	1542	1485	5.63
7	A'	1514	1457	0.95
8	A'	1508	1451	8.97
9	A'	1459	1405	7.30
10	A'	1415	1363	26.08
11	A'	1391	1339	45.41
12	A'	1171	1128	204.95
13	A'	1157	1114	35.15
14	A'	1059	1020	19.67
15	A'	965	929	7.34
16	A'	910	876	5.30
17	A'	565	544	1.10
18	A'	422	407	1.32
19	A'	303	291	1.88
20	A'	133	128	3.30
21	A"	3135	3018	27.81
22	A"	3013	2901	1.18
23	A"	3007	2894	86.44
24	A"	1495	1439	8.94
25	A"	1316	1267	3.10
26	A"	1273	1226	3.77
27	A"	1192	1147	7.42
28	A"	1036	998	1.14
29	A"	829	798	0.75
30	A"	382	368	1.33
31	A"	250	240	0.37
32	A"	115	111	6.67
33	A"	75	72	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.971	2.526	0.000
C2	-1.245	1.041	0.000
O3	0.000	0.359	0.000
C4	-0.162	-1.031	0.000
C5	1.149	-1.676	0.000
N6	2.168	-2.213	0.000
H7	-1.910	3.086	0.000
H8	-0.398	2.812	0.885
H9	-0.398	2.812	-0.885
H10	-1.828	0.750	-0.887
H11	-1.828	0.750	0.887
H12	-0.718	-1.376	-0.886
H13	-0.718	-1.376	0.886

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5100	2.3744	3.6480	4.7068	5.6845	1.0932	1.0923	1.0923	2.1629	2.1629	4.0098	4.0098
C2	1.5100		1.4191	2.3378	3.6210	4.7154	2.1508	2.1528	2.1528	1.1013	1.1013	2.6280	2.6280
O3	2.3744	1.4191		1.4000	2.3374	3.3641	3.3293	2.6374	2.6374	2.0693	2.0693	2.0770	2.0770
C4	3.6480	2.3378	1.4000		1.4612	2.6130	4.4730	3.9505	3.9505	2.5948	2.5948	1.1016	1.1016
C5	4.7068	3.6210	2.3374	1.4612		1.1521	5.6602	4.8289	4.8289	3.9413	3.9413	2.0880	2.0880
N6	5.6845	4.7154	3.3641	2.6130	1.1521		6.6867	5.7110	5.7110	5.0531	5.0531	3.1329	3.1329
H7	1.0932	2.1508	3.3293	4.4730	5.6602	6.6867		1.7731	1.7731	2.5010	2.5010	4.7034	4.7034
H8	1.0923	2.1528	2.6374	3.9505	4.8289	5.7110	1.7731		1.7701	3.0722	2.5094	4.5584	4.2002
H9	1.0923	2.1528	2.6374	3.9505	4.8289	5.7110	1.7731	1.7701		2.5094	3.0722	4.2002	4.5584
H10	2.1629	1.1013	2.0693	2.5948	3.9413	5.0531	2.5010	3.0722	2.5094		1.7747	2.3983	2.9829
H11	2.1629	1.1013	2.0693	2.5948	3.9413	5.0531	2.5010	2.5094	3.0722	1.7747		2.9829	2.3983
H12	4.0098	2.6280	2.0770	1.1016	2.0880	3.1329	4.7034	4.5584	4.2002	2.3983	2.9829		1.7727
H13	4.0098	2.6280	2.0770	1.1016	2.0880	3.1329	4.7034	4.2002	4.5584	2.9829	2.3983	1.7727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.276	C1	C2	H10	110.870
C1	C2	H11	110.870	C2	C1	H7	110.397
C2	C1	H8	110.616	C2	C1	H9	110.616
C2	O3	C4	112.048	O3	C2	H10	109.730
O3	C2	H11	109.730	O3	C4	C5	109.543
O3	C4	H12	111.699	O3	C4	H13	111.699
C4	C5	N6	178.448	C5	C4	H12	108.312
C5	C4	H13	108.312	H7	C1	H8	108.445
H7	C1	H9	108.445	H8	C1	H9	108.247
H10	C2	H11	107.362	H12	C4	H13	107.147

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: B3PW91/6-311G*

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: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)