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	hartrees
Energy at 0K	-286.591063
Energy at 298.15K	-286.598812
HF Energy	-286.591063
Nuclear repulsion energy	215.401378

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3123	3030	19.52
2	A'	3044	2952	14.29
3	A'	2965	2876	64.09
4	A'	2955	2867	19.14
5	A'	2372	2301	0.49
6	A'	1504	1459	3.82
7	A'	1474	1430	1.31
8	A'	1469	1425	5.61
9	A'	1433	1390	8.41
10	A'	1390	1348	13.55
11	A'	1363	1322	67.14
12	A'	1160	1125	217.92
13	A'	1141	1107	21.25
14	A'	1048	1017	18.34
15	A'	956	927	7.10
16	A'	900	873	6.50
17	A'	556	539	0.80
18	A'	420	407	1.02
19	A'	299	290	1.68
20	A'	132	128	2.93
21	A"	3127	3033	21.15
22	A"	2992	2902	5.66
23	A"	2985	2896	84.17
24	A"	1452	1409	6.06
25	A"	1286	1247	2.27
26	A"	1239	1202	3.88
27	A"	1171	1136	7.13
28	A"	1019	988	1.22
29	A"	823	799	0.65
30	A"	375	364	1.05
31	A"	247	240	0.41
32	A"	110	107	5.66
33	A"	74	72	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.919	2.556	0.000
C2	-1.232	1.072	0.000
O3	0.000	0.357	0.000
C4	-0.188	-1.036	0.000
C5	1.122	-1.704	0.000
N6	2.141	-2.259	0.000
H7	-1.850	3.143	0.000
H8	-0.333	2.827	0.892
H9	-0.333	2.827	-0.892
H10	-1.830	0.794	-0.893
H11	-1.830	0.794	0.893
H12	-0.753	-1.378	-0.892
H13	-0.753	-1.378	0.892

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5167	2.3828	3.6653	4.7235	5.7050	1.1013	1.1009	1.1009	2.1758	2.1758	4.0373	4.0373
C2	1.5167		1.4245	2.3523	3.6398	4.7409	2.1615	2.1641	2.1641	1.1100	1.1100	2.6511	2.6511
O3	2.3828	1.4245		1.4059	2.3469	3.3809	3.3444	2.6466	2.6466	2.0823	2.0823	2.0916	2.0916
C4	3.6653	2.3523	1.4059		1.4704	2.6308	4.4976	3.9669	3.9669	2.6152	2.6152	1.1101	1.1101
C5	4.7235	3.6398	2.3469	1.4704		1.1606	5.6860	4.8417	4.8417	3.9683	3.9683	2.1017	2.1017
N6	5.7050	4.7409	3.3809	2.6308	1.1606		6.7169	5.7257	5.7257	5.0876	5.0876	3.1540	3.1540
H7	1.1013	2.1615	3.3444	4.4976	5.6860	6.7169		1.7881	1.7881	2.5139	2.5139	4.7373	4.7373
H8	1.1009	2.1641	2.6466	3.9669	4.8417	5.7257	1.7881		1.7844	3.0921	2.5246	4.5870	4.2256
H9	1.1009	2.1641	2.6466	3.9669	4.8417	5.7257	1.7881	1.7844		2.5246	3.0921	4.2256	4.5870
H10	2.1758	1.1100	2.0823	2.6152	3.9683	5.0876	2.5139	3.0921	2.5246		1.7861	2.4238	3.0104
H11	2.1758	1.1100	2.0823	2.6152	3.9683	5.0876	2.5139	2.5246	3.0921	1.7861		3.0104	2.4238
H12	4.0373	2.6511	2.0916	1.1101	2.1017	3.1540	4.7373	4.5870	4.2256	2.4238	3.0104		1.7847
H13	4.0373	2.6511	2.0916	1.1101	2.1017	3.1540	4.7373	4.2256	4.5870	3.0104	2.4238	1.7847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.176	C1	C2	H10	110.905
C1	C2	H11	110.905	C2	C1	H7	110.298
C2	C1	H8	110.524	C2	C1	H9	110.524
C2	O3	C4	112.422	O3	C2	H10	109.863
O3	C2	H11	109.863	O3	C4	C5	109.343
O3	C4	H12	111.931	O3	C4	H13	111.931
C4	C5	N6	178.464	C5	C4	H12	108.251
C5	C4	H13	108.251	H7	C1	H8	108.579
H7	C1	H9	108.579	H8	C1	H9	108.270
H10	C2	H11	107.131	H12	C4	H13	106.989

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: B3LYP/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)