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	hartrees
Energy at 0K	-286.688556
Energy at 298.15K	-286.696324
HF Energy	-286.688556
Nuclear repulsion energy	216.206979

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3107	3003	21.16
2	A'	3041	2940	14.12
3	A'	2970	2872	63.03
4	A'	2963	2864	18.33
5	A'	2369	2290	0.63
6	A'	1529	1478	4.13
7	A'	1503	1453	0.74
8	A'	1497	1448	6.54
9	A'	1446	1398	8.48
10	A'	1413	1366	8.69
11	A'	1381	1335	51.05
12	A'	1150	1112	77.56
13	A'	1137	1099	162.94
14	A'	1038	1003	16.81
15	A'	953	921	8.34
16	A'	896	866	6.26
17	A'	558	539	1.08
18	A'	419	405	1.03
19	A'	300	290	2.18
20	A'	133	128	3.44
21	A"	3113	3009	23.38
22	A"	2993	2893	7.91
23	A"	2987	2887	62.66
24	A"	1485	1436	6.54
25	A"	1302	1259	2.36
26	A"	1259	1217	3.66
27	A"	1185	1146	6.17
28	A"	1033	998	1.21
29	A"	828	800	0.57
30	A"	372	359	1.58
31	A"	245	236	0.32
32	A"	110	107	6.23
33	A"	76	73	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.948	2.544	0.000
C2	-1.240	1.060	0.000
O3	0.000	0.357	0.000
C4	-0.171	-1.038	0.000
C5	1.139	-1.691	0.000
N6	2.150	-2.237	0.000
H7	-1.880	3.110	0.000
H8	-0.374	2.822	0.884
H9	-0.374	2.822	-0.884
H10	-1.824	0.777	-0.885
H11	-1.824	0.777	0.885
H12	-0.727	-1.377	-0.885
H13	-0.727	-1.377	0.885

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5129	2.3834	3.6653	4.7216	5.6970	1.0905	1.0895	1.0895	2.1625	2.1625	4.0258	4.0258
C2	1.5129		1.4252	2.3545	3.6370	4.7288	2.1474	2.1531	2.1531	1.0978	1.0978	2.6428	2.6428
O3	2.3834	1.4252		1.4056	2.3439	3.3694	3.3332	2.6450	2.6450	2.0704	2.0704	2.0781	2.0781
C4	3.6653	2.3545	1.4056		1.4636	2.6124	4.4859	3.9650	3.9650	2.6093	2.6093	1.0986	1.0986
C5	4.7216	3.6370	2.3439	1.4636		1.1491	5.6713	4.8417	4.8417	3.9562	3.9562	2.0885	2.0885
N6	5.6970	4.7288	3.3694	2.6124	1.1491		6.6955	5.7226	5.7226	5.0654	5.0654	3.1303	3.1303
H7	1.0905	2.1474	3.3332	4.4859	5.6713	6.6955		1.7696	1.7696	2.4961	2.4961	4.7162	4.7162
H8	1.0895	2.1531	2.6450	3.9650	4.8417	5.7226	1.7696		1.7676	3.0685	2.5070	4.5698	4.2137
H9	1.0895	2.1531	2.6450	3.9650	4.8417	5.7226	1.7696	1.7676		2.5070	3.0685	4.2137	4.5698
H10	2.1625	1.0978	2.0704	2.6093	3.9562	5.0654	2.4961	3.0685	2.5070		1.7710	2.4168	2.9959
H11	2.1625	1.0978	2.0704	2.6093	3.9562	5.0654	2.4961	2.5070	3.0685	1.7710		2.9959	2.4168
H12	4.0258	2.6428	2.0781	1.0986	2.0885	3.1303	4.7162	4.5698	4.2137	2.4168	2.9959		1.7698
H13	4.0258	2.6428	2.0781	1.0986	2.0885	3.1303	4.7162	4.2137	4.5698	2.9959	2.4168	1.7698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.392	C1	C2	H10	110.852
C1	C2	H11	110.852	C2	C1	H7	110.086
C2	C1	H8	110.603	C2	C1	H9	110.603
C2	O3	C4	112.549	O3	C2	H10	109.604
O3	C2	H11	109.604	O3	C4	C5	109.534
O3	C4	H12	111.581	O3	C4	H13	111.581
C4	C5	N6	178.172	C5	C4	H12	108.355
C5	C4	H13	108.355	H7	C1	H8	108.528
H7	C1	H9	108.528	H8	C1	H9	108.430
H10	C2	H11	107.528	H12	C4	H13	107.316

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)