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	hartrees
Energy at 0K	-286.051877
Energy at 298.15K	-286.059719
HF Energy	-284.936037
Nuclear repulsion energy	216.820835

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	2948	18.66
2	A'	3076	2872	12.14
3	A'	3036	2835	32.79
4	A'	3019	2819	33.59
5	A'	2388	2230	0.75
6	A'	1556	1453	3.95
7	A'	1529	1427	1.81
8	A'	1523	1422	3.72
9	A'	1480	1382	6.39
10	A'	1432	1338	32.39
11	A'	1410	1316	45.54
12	A'	1214	1134	194.47
13	A'	1178	1100	20.66
14	A'	1087	1015	15.64
15	A'	972	908	9.61
16	A'	923	862	3.39
17	A'	562	525	1.00
18	A'	428	400	0.94
19	A'	304	284	2.21
20	A'	135	126	3.48
21	A"	3162	2952	19.91
22	A"	3071	2868	10.45
23	A"	3055	2853	46.43
24	A"	1507	1407	5.84
25	A"	1326	1238	3.37
26	A"	1291	1206	3.14
27	A"	1207	1127	6.02
28	A"	1056	986	1.96
29	A"	833	778	0.29
30	A"	368	344	1.80
31	A"	250	233	0.39
32	A"	112	104	6.15
33	A"	77	72	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	-0.993	2.516	0.000
C2	-1.251	1.026	0.000
O3	0.000	0.361	0.000
C4	-0.162	-1.027	0.000
C5	1.164	-1.665	0.000
N6	2.186	-2.196	0.000
H7	-1.936	3.060	0.000
H8	-0.424	2.802	0.883
H9	-0.424	2.802	-0.883
H10	-1.826	0.731	-0.885
H11	-1.826	0.731	0.885
H12	-0.708	-1.370	-0.885
H13	-0.708	-1.370	0.885

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5119	2.3721	3.6395	4.7043	5.6838	1.0893	1.0884	1.0884	2.1596	2.1596	3.9957	3.9957
C2	1.5119		1.4165	2.3247	3.6156	4.7110	2.1465	2.1482	2.1482	1.0959	1.0959	2.6116	2.6116
O3	2.3721	1.4165		1.3983	2.3369	3.3644	3.3215	2.6295	2.6295	2.0624	2.0624	2.0695	2.0695
C4	3.6395	2.3247	1.3983		1.4706	2.6221	4.4564	3.9384	3.9384	2.5778	2.5778	1.0950	1.0950
C5	4.7043	3.6156	2.3369	1.4706		1.1518	5.6514	4.8222	4.8222	3.9321	3.9321	2.0911	2.0911
N6	5.6838	4.7110	3.3644	2.6221	1.1518		6.6799	5.7071	5.7071	5.0442	5.0442	3.1366	3.1366
H7	1.0893	2.1465	3.3215	4.4564	5.6514	6.6799		1.7698	1.7698	2.4943	2.4943	4.6820	4.6820
H8	1.0884	2.1482	2.6295	3.9384	4.8222	5.7071	1.7698		1.7668	3.0624	2.5004	4.5398	4.1813
H9	1.0884	2.1482	2.6295	3.9384	4.8222	5.7071	1.7698	1.7668		2.5004	3.0624	4.1813	4.5398
H10	2.1596	1.0959	2.0624	2.5778	3.9321	5.0442	2.4943	3.0624	2.5004		1.7696	2.3800	2.9658
H11	2.1596	1.0959	2.0624	2.5778	3.9321	5.0442	2.4943	2.5004	3.0624	1.7696		2.9658	2.3800
H12	3.9957	2.6116	2.0695	1.0950	2.0911	3.1366	4.6820	4.5398	4.1813	2.3800	2.9658		1.7698
H13	3.9957	2.6116	2.0695	1.0950	2.0911	3.1366	4.6820	4.1813	4.5398	2.9658	2.3800	1.7698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.156	C1	C2	H10	110.806
C1	C2	H11	110.806	C2	C1	H7	110.155
C2	C1	H8	110.346	C2	C1	H9	110.346
C2	O3	C4	111.358	O3	C2	H10	109.692
O3	C2	H11	109.692	O3	C4	C5	109.064
O3	C4	H12	111.622	O3	C4	H13	111.622
C4	C5	N6	178.238	C5	C4	H12	108.298
C5	C4	H13	108.298	H7	C1	H8	108.718
H7	C1	H9	108.718	H8	C1	H9	108.507
H10	C2	H11	107.684	H12	C4	H13	107.826

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: CCD/cc-pVTZ

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: CCD/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)