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	hartrees
Energy at 0K	-52.648945
Energy at 298.15K	-52.656565
HF Energy	-52.648945
Nuclear repulsion energy	116.898066

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	3022	41.33
2	A'	3059	2954	22.39
3	A'	3000	2897	73.89
4	A'	2987	2885	44.08
5	A'	2358	2277	1.45
6	A'	1527	1475	3.73
7	A'	1498	1447	1.15
8	A'	1493	1442	6.30
9	A'	1446	1396	5.71
10	A'	1403	1355	24.04
11	A'	1373	1326	62.98
12	A'	1141	1102	103.34
13	A'	1132	1093	131.58
14	A'	1034	999	18.87
15	A'	939	907	11.92
16	A'	887	857	3.63
17	A'	536	518	0.17
18	A'	410	396	1.66
19	A'	292	282	1.60
20	A'	129	124	2.60
21	A"	3140	3033	43.33
22	A"	3036	2932	15.30
23	A"	3026	2922	87.51
24	A"	1482	1431	6.62
25	A"	1290	1246	1.57
26	A"	1249	1206	1.38
27	A"	1170	1130	7.16
28	A"	1018	983	1.50
29	A"	808	781	2.09
30	A"	357	345	0.40
31	A"	242	233	0.50
32	A"	112	108	7.58
33	A"	68	66	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.993	2.562	0.000
C2	-1.271	1.051	0.000
O3	0.000	0.369	0.000
C4	-0.171	-1.040	0.000
C5	1.173	-1.699	0.000
N6	2.214	-2.249	0.000
H7	-1.946	3.120	0.000
H8	-0.416	2.846	0.895
H9	-0.416	2.846	-0.895
H10	-1.854	0.755	-0.898
H11	-1.854	0.755	0.898
H12	-0.721	-1.391	-0.898
H13	-0.721	-1.391	0.898

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5365	2.4077	3.6946	4.7798	5.7822	1.1043	1.1026	1.1026	2.1932	2.1932	4.0625	4.0625
C2	1.5365		1.4422	2.3623	3.6784	4.7994	2.1767	2.1809	2.1809	1.1103	1.1103	2.6589	2.6589
O3	2.4077	1.4422		1.4191	2.3770	3.4287	3.3701	2.6670	2.6670	2.0954	2.0954	2.1027	2.1027
C4	3.6946	2.3623	1.4191		1.4966	2.6743	4.5230	3.9956	3.9956	2.6191	2.6191	1.1098	1.1098
C5	4.7798	3.6784	2.3770	1.4966		1.1780	5.7402	4.8973	4.8973	3.9983	3.9983	2.1181	2.1181
N6	5.7822	4.7994	3.4287	2.6743	1.1780		6.7924	5.8035	5.8035	5.1361	5.1361	3.1872	3.1872
H7	1.1043	2.1767	3.3701	4.5230	5.7402	6.7924		1.7940	1.7940	2.5311	2.5311	4.7597	4.7597
H8	1.1026	2.1809	2.6670	3.9956	4.8973	5.8035	1.7940		1.7905	3.1070	2.5375	4.6109	4.2479
H9	1.1026	2.1809	2.6670	3.9956	4.8973	5.8035	1.7940	1.7905		2.5375	3.1070	4.2479	4.6109
H10	2.1932	1.1103	2.0954	2.6191	3.9983	5.1361	2.5311	3.1070	2.5375		1.7954	2.4266	3.0188
H11	2.1932	1.1103	2.0954	2.6191	3.9983	5.1361	2.5311	2.5375	3.1070	1.7954		3.0188	2.4266
H12	4.0625	2.6589	2.1027	1.1098	2.1181	3.1872	4.7597	4.6109	4.2479	2.4266	3.0188		1.7961
H13	4.0625	2.6589	2.1027	1.1098	2.1181	3.1872	4.7597	4.2479	4.6109	3.0188	2.4266	1.7961

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.817	C1	C2	H10	110.885
C1	C2	H11	110.885	C2	C1	H7	109.947
C2	C1	H8	110.377	C2	C1	H9	110.377
C2	O3	C4	111.299	O3	C2	H10	109.672
O3	C2	H11	109.672	O3	C4	C5	109.198
O3	C4	H12	111.925	O3	C4	H13	111.925
C4	C5	N6	178.287	C5	C4	H12	107.796
C5	C4	H13	107.796	H7	C1	H8	108.760
H7	C1	H9	108.760	H8	C1	H9	108.574
H10	C2	H11	107.905	H12	C4	H13	108.034

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: B3LYP/CEP-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: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)