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	hartrees
Energy at 0K	-286.258132
Energy at 298.15K	-286.265743
HF Energy	-286.258132
Nuclear repulsion energy	214.390653

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3070	3051	15.78
2	A'	2986	2968	13.14
3	A'	2903	2885	71.00
4	A'	2894	2876	19.35
5	A'	2272	2258	0.37
6	A'	1447	1438	4.51
7	A'	1424	1416	2.15
8	A'	1410	1401	5.56
9	A'	1371	1363	10.72
10	A'	1333	1325	8.39
11	A'	1300	1292	37.57
12	A'	1106	1099	48.82
13	A'	1098	1091	172.44
14	A'	1021	1015	21.38
15	A'	934	929	2.23
16	A'	868	863	7.52
17	A'	533	530	0.61
18	A'	409	407	0.93
19	A'	288	287	1.91
20	A'	127	126	3.24
21	A"	3075	3056	18.63
22	A"	2938	2920	26.79
23	A"	2923	2905	41.37
24	A"	1407	1399	6.90
25	A"	1240	1232	1.92
26	A"	1190	1183	3.09
27	A"	1128	1121	5.27
28	A"	974	968	0.70
29	A"	793	788	0.93
30	A"	351	349	0.91
31	A"	233	232	0.10
32	A"	115	115	5.97
33	A"	78	77	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.079	2.510	0.000
C2	-1.290	1.007	0.000
O3	0.000	0.373	0.000
C4	-0.123	-1.041	0.000
C5	1.213	-1.649	0.000
N6	2.264	-2.169	0.000
H7	-2.058	3.023	0.000
H8	-0.518	2.827	0.897
H9	-0.518	2.827	-0.897
H10	-1.862	0.682	-0.899
H11	-1.862	0.682	0.899
H12	-0.676	-1.402	-0.899
H13	-0.676	-1.402	0.899

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5176	2.3942	3.6770	4.7486	5.7503	1.1055	1.1047	1.1047	2.1819	2.1819	4.0340	4.0340
C2	1.5176		1.4373	2.3566	3.6492	4.7658	2.1580	2.1707	2.1707	1.1142	1.1142	2.6434	2.6434
O3	2.3942	1.4373		1.4188	2.3575	3.4035	3.3560	2.6637	2.6637	2.0908	2.0908	2.1011	2.1011
C4	3.6770	2.3566	1.4188		1.4682	2.6403	4.5013	3.9897	3.9897	2.6078	2.6078	1.1154	1.1154
C5	4.7486	3.6492	2.3575	1.4682		1.1724	5.7036	4.8817	4.8817	3.9622	3.9622	2.1066	2.1066
N6	5.7503	4.7658	3.4035	2.6403	1.1724		6.7557	5.7877	5.7877	5.0951	5.0951	3.1684	3.1684
H7	1.1055	2.1580	3.3560	4.5013	5.7036	6.7557		1.7934	1.7934	2.5155	2.5155	4.7226	4.7226
H8	1.1047	2.1707	2.6637	3.9897	4.8817	5.7877	1.7934		1.7942	3.1034	2.5306	4.5970	4.2317
H9	1.1047	2.1707	2.6637	3.9897	4.8817	5.7877	1.7934	1.7942		2.5306	3.1034	4.2317	4.5970
H10	2.1819	1.1142	2.0908	2.6078	3.9622	5.0951	2.5155	3.1034	2.5306		1.7987	2.3982	2.9975
H11	2.1819	1.1142	2.0908	2.6078	3.9622	5.0951	2.5155	2.5306	3.1034	1.7987		2.9975	2.3982
H12	4.0340	2.6434	2.1011	1.1154	2.1066	3.1684	4.7226	4.5970	4.2317	2.3982	2.9975		1.7979
H13	4.0340	2.6434	2.1011	1.1154	2.1066	3.1684	4.7226	4.2317	4.5970	2.9975	2.3982	1.7979

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.214	C1	C2	H10	111.076
C1	C2	H11	111.076	C2	C1	H7	109.713
C2	C1	H8	110.765	C2	C1	H9	110.765
C2	O3	C4	111.198	O3	C2	H10	109.406
O3	C2	H11	109.406	O3	C4	C5	109.476
O3	C4	H12	111.455	O3	C4	H13	111.455
C4	C5	N6	178.131	C5	C4	H12	108.476
C5	C4	H13	108.476	H7	C1	H8	108.466
H7	C1	H9	108.466	H8	C1	H9	108.601
H10	C2	H11	107.644	H12	C4	H13	107.402

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: PBEPBE/aug-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: PBEPBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)