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	hartrees
Energy at 0K	-285.721419
Energy at 298.15K	-285.729222
HF Energy	-284.828825
Nuclear repulsion energy	215.545798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	2987	21.09
2	A'	3084	2912	12.72
3	A'	3030	2862	39.50
4	A'	3019	2851	25.57
5	A'	2371	2239	1.95
6	A'	1585	1497	1.99
7	A'	1559	1472	3.26
8	A'	1550	1464	4.15
9	A'	1495	1411	10.72
10	A'	1457	1376	15.25
11	A'	1420	1341	69.09
12	A'	1204	1137	173.90
13	A'	1185	1119	20.41
14	A'	1085	1024	17.19
15	A'	978	924	12.43
16	A'	927	875	4.02
17	A'	555	525	0.98
18	A'	431	407	1.15
19	A'	302	285	2.33
20	A'	133	126	3.29
21	A"	3173	2996	21.10
22	A"	3064	2894	14.57
23	A"	3055	2885	60.91
24	A"	1535	1449	5.45
25	A"	1330	1256	1.95
26	A"	1287	1215	3.25
27	A"	1223	1155	6.94
28	A"	1064	1005	1.82
29	A"	847	800	0.39
30	A"	360	340	2.02
31	A"	262	247	0.46
32	A"	112	106	7.17
33	A"	77	72	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.931	2.543	0.000
C2	-1.243	1.059	0.000
O3	0.000	0.358	0.000
C4	-0.193	-1.038	0.000
C5	1.132	-1.689	0.000
N6	2.161	-2.238	0.000
H7	-1.859	3.127	0.000
H8	-0.349	2.806	0.889
H9	-0.349	2.806	-0.889
H10	-1.831	0.778	-0.890
H11	-1.831	0.778	0.890
H12	-0.750	-1.373	-0.890
H13	-0.750	-1.373	0.890

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5155	2.3747	3.6561	4.7083	5.6934	1.0964	1.0949	1.0949	2.1710	2.1710	4.0194	4.0194
C2	1.5155		1.4276	2.3461	3.6333	4.7395	2.1572	2.1544	2.1544	1.1029	1.1029	2.6366	2.6366
O3	2.3747	1.4276		1.4096	2.3398	3.3778	3.3351	2.6277	2.6277	2.0787	2.0787	2.0860	2.0860
C4	3.6561	2.3461	1.4096		1.4766	2.6421	4.4861	3.9489	3.9489	2.6031	2.6031	1.1024	1.1024
C5	4.7083	3.6333	2.3398	1.4766		1.1659	5.6698	4.8161	4.8161	3.9577	3.9577	2.1065	2.1065
N6	5.6934	4.7395	3.3778	2.6421	1.1659		6.7039	5.7036	5.7036	5.0820	5.0820	3.1651	3.1651
H7	1.0964	2.1572	3.3351	4.4861	5.6698	6.7039		1.7815	1.7815	2.5116	2.5116	4.7191	4.7191
H8	1.0949	2.1544	2.6277	3.9489	4.8161	5.7036	1.7815		1.7776	3.0778	2.5115	4.5597	4.1983
H9	1.0949	2.1544	2.6277	3.9489	4.8161	5.7036	1.7815	1.7776		2.5115	3.0778	4.1983	4.5597
H10	2.1710	1.1029	2.0787	2.6031	3.9577	5.0820	2.5116	3.0778	2.5115		1.7804	2.4074	2.9943
H11	2.1710	1.1029	2.0787	2.6031	3.9577	5.0820	2.5116	2.5115	3.0778	1.7804		2.9943	2.4074
H12	4.0194	2.6366	2.0860	1.1024	2.1065	3.1651	4.7191	4.5597	4.1983	2.4074	2.9943		1.7804
H13	4.0194	2.6366	2.0860	1.1024	2.1065	3.1651	4.7191	4.1983	4.5597	2.9943	2.4074	1.7804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.545	C1	C2	H10	111.034
C1	C2	H11	111.034	C2	C1	H7	110.328
C2	C1	H8	110.194	C2	C1	H9	110.194
C2	O3	C4	111.565	O3	C2	H10	109.799
O3	C2	H11	109.799	O3	C4	C5	108.309
O3	C4	H12	111.708	O3	C4	H13	111.708
C4	C5	N6	178.121	C5	C4	H12	108.664
C5	C4	H13	108.664	H7	C1	H8	108.771
H7	C1	H9	108.771	H8	C1	H9	108.535
H10	C2	H11	107.634	H12	C4	H13	107.708

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

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

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)