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	hartrees
Energy at 0K	-285.898734
Energy at 298.15K	-285.906518
HF Energy	-284.927529
Nuclear repulsion energy	216.517990

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3001	23.29
2	A'	3085	2925	14.18
3	A'	3048	2889	39.53
4	A'	3031	2873	34.41
5	A'	2396	2271	1.63
6	A'	1570	1488	3.03
7	A'	1541	1461	4.37
8	A'	1533	1453	3.07
9	A'	1492	1414	4.85
10	A'	1450	1375	40.50
11	A'	1431	1356	46.27
12	A'	1207	1144	181.16
13	A'	1184	1122	24.02
14	A'	1083	1027	17.78
15	A'	976	925	12.75
16	A'	926	878	4.00
17	A'	561	532	0.70
18	A'	431	408	1.11
19	A'	304	288	1.61
20	A'	134	127	3.33
21	A"	3175	3010	24.25
22	A"	3084	2923	15.02
23	A"	3069	2909	50.21
24	A"	1510	1431	5.07
25	A"	1330	1261	4.21
26	A"	1290	1223	2.68
27	A"	1219	1155	5.86
28	A"	1056	1001	2.93
29	A"	844	800	0.05
30	A"	348	330	1.45
31	A"	252	239	0.40
32	A"	107	101	6.57
33	A"	59	56	0.48

Atom	x (Å)	y (Å)	z (Å)
C1	-1.015	2.512	0.000
C2	-1.259	1.019	0.000
O3	0.000	0.362	0.000
C4	-0.153	-1.032	0.000
C5	1.176	-1.660	0.000
N6	2.204	-2.181	0.000
H7	-1.968	3.044	0.000
H8	-0.451	2.804	0.886
H9	-0.451	2.804	-0.886
H10	-1.831	0.720	-0.888
H11	-1.831	0.720	0.888
H12	-0.696	-1.378	-0.888
H13	-0.696	-1.378	0.888

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5132	2.3771	3.6470	4.7125	5.6910	1.0913	1.0900	1.0900	2.1603	2.1603	4.0025	4.0025
C2	1.5132		1.4196	2.3295	3.6201	4.7150	2.1458	2.1507	2.1507	1.0976	1.0976	2.6167	2.6167
O3	2.3771	1.4196		1.4026	2.3397	3.3657	3.3260	2.6364	2.6364	2.0658	2.0658	2.0739	2.0739
C4	3.6470	2.3295	1.4026		1.4702	2.6226	4.4614	3.9482	3.9482	2.5826	2.5826	1.0966	1.0966
C5	4.7125	3.6201	2.3397	1.4702		1.1527	5.6580	4.8337	4.8337	3.9361	3.9361	2.0911	2.0911
N6	5.6910	4.7150	3.3657	2.6226	1.1527		6.6862	5.7175	5.7175	5.0481	5.0481	3.1378	3.1378
H7	1.0913	2.1458	3.3260	4.4614	5.6580	6.6862		1.7727	1.7727	2.4919	2.4919	4.6857	4.6857
H8	1.0900	2.1507	2.6364	3.9482	4.8337	5.7175	1.7727		1.7720	3.0651	2.4998	4.5491	4.1891
H9	1.0900	2.1507	2.6364	3.9482	4.8337	5.7175	1.7727	1.7720		2.4998	3.0651	4.1891	4.5491
H10	2.1603	1.0976	2.0658	2.5826	3.9361	5.0481	2.4919	3.0651	2.4998		1.7755	2.3846	2.9729
H11	2.1603	1.0976	2.0658	2.5826	3.9361	5.0481	2.4919	2.4998	3.0651	1.7755		2.9729	2.3846
H12	4.0025	2.6167	2.0739	1.0966	2.0911	3.1378	4.6857	4.5491	4.1891	2.3846	2.9729		1.7754
H13	4.0025	2.6167	2.0739	1.0966	2.0911	3.1378	4.6857	4.1891	4.5491	2.9729	2.3846	1.7754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.248	C1	C2	H10	110.667
C1	C2	H11	110.667	C2	C1	H7	109.888
C2	C1	H8	110.361	C2	C1	H9	110.361
C2	O3	C4	111.262	O3	C2	H10	109.644
O3	C2	H11	109.644	O3	C4	C5	109.046
O3	C4	H12	111.571	O3	C4	H13	111.571
C4	C5	N6	178.456	C5	C4	H12	108.228
C5	C4	H13	108.228	H7	C1	H8	108.715
H7	C1	H9	108.715	H8	C1	H9	108.757
H10	C2	H11	107.965	H12	C4	H13	108.085

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: CCD/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)