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	hartrees
Energy at 0K	-284.648294
Energy at 298.15K	-284.656042
HF Energy	-284.648294
Nuclear repulsion energy	212.764491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3081	3053	14.66
2	A'	3003	2976	8.83
3	A'	2912	2886	48.82
4	A'	2896	2870	20.00
5	A'	2271	2251	0.38
6	A'	1540	1526	3.95
7	A'	1523	1509	4.20
8	A'	1509	1495	10.49
9	A'	1410	1398	16.46
10	A'	1405	1392	0.99
11	A'	1328	1316	46.37
12	A'	1121	1111	31.41
13	A'	1041	1032	121.18
14	A'	983	974	13.83
15	A'	935	926	6.52
16	A'	857	849	6.64
17	A'	577	572	0.59
18	A'	402	399	1.24
19	A'	299	297	1.52
20	A'	128	127	1.86
21	A"	3087	3059	16.99
22	A"	2943	2916	46.36
23	A"	2915	2889	37.30
24	A"	1502	1489	8.66
25	A"	1276	1265	0.00
26	A"	1227	1216	0.51
27	A"	1149	1138	7.18
28	A"	1020	1011	0.13
29	A"	843	835	2.72
30	A"	453	449	0.00
31	A"	230	228	0.39
32	A"	115	114	6.03
33	A"	73	72	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	-1.113	2.495	0.000
C2	-1.346	0.982	0.000
O3	0.000	0.375	0.000
C4	-0.115	-1.085	0.000
C5	1.239	-1.637	0.000
N6	2.330	-2.077	0.000
H7	-2.076	3.031	0.000
H8	-0.537	2.780	0.895
H9	-0.537	2.780	-0.895
H10	-1.916	0.666	-0.900
H11	-1.916	0.666	0.900
H12	-0.660	-1.459	-0.896
H13	-0.660	-1.459	0.896

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5302	2.3937	3.7159	4.7539	5.7231	1.1030	1.1020	1.1020	2.1905	2.1905	4.0787	4.0787
C2	1.5302		1.4763	2.4058	3.6798	4.7823	2.1756	2.1652	2.1652	1.1112	1.1112	2.6891	2.6891
O3	2.3937	1.4763		1.4647	2.3630	3.3828	3.3714	2.6216	2.6216	2.1368	2.1368	2.1452	2.1452
C4	3.7159	2.4058	1.4647		1.4624	2.6385	4.5597	3.9897	3.9897	2.6683	2.6683	1.1133	1.1133
C5	4.7539	3.6798	2.3630	1.4624		1.1761	5.7258	4.8441	4.8441	4.0087	4.0087	2.1074	2.1074
N6	5.7231	4.7823	3.3828	2.6385	1.1761		6.7463	5.7110	5.7110	5.1346	5.1346	3.1816	3.1816
H7	1.1030	2.1756	3.3714	4.5597	5.7258	6.7463		1.7982	1.7982	2.5358	2.5358	4.7928	4.7928
H8	1.1020	2.1652	2.6216	3.9897	4.8441	5.7110	1.7982		1.7905	3.0972	2.5240	4.6034	4.2405
H9	1.1020	2.1652	2.6216	3.9897	4.8441	5.7110	1.7982	1.7905		2.5240	3.0972	4.2405	4.6034
H10	2.1905	1.1112	2.1368	2.6683	4.0087	5.1346	2.5358	3.0972	2.5240		1.7995	2.4684	3.0526
H11	2.1905	1.1112	2.1368	2.6683	4.0087	5.1346	2.5358	2.5240	3.0972	1.7995		3.0526	2.4684
H12	4.0787	2.6891	2.1452	1.1133	2.1074	3.1816	4.7928	4.6034	4.2405	2.4684	3.0526		1.7923
H13	4.0787	2.6891	2.1452	1.1133	2.1074	3.1816	4.7928	4.2405	4.6034	3.0526	2.4684	1.7923

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	105.514	C1	C2	H10	111.055
C1	C2	H11	111.055	C2	C1	H7	110.372
C2	C1	H8	109.610	C2	C1	H9	109.610
C2	O3	C4	109.767	O3	C2	H10	110.548
O3	C2	H11	110.548	O3	C4	C5	107.663
O3	C4	H12	111.905	O3	C4	H13	111.905
C4	C5	N6	179.836	C5	C4	H12	109.053
C5	C4	H13	109.053	H7	C1	H8	109.280
H7	C1	H9	109.280	H8	C1	H9	108.660
H10	C2	H11	108.137	H12	C4	H13	107.208

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: PBEPBE/3-21G

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: PBEPBE/3-21G

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)