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	hartrees
Energy at 0K	-283.881076
Energy at 298.15K	-283.888893
HF Energy	-283.242087
Nuclear repulsion energy	212.427787

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3114	3018	19.41
2	A'	3045	2952	10.77
3	A'	2994	2902	34.85
4	A'	2989	2897	16.15
5	A'	2300	2229	4.32
6	A'	1607	1557	2.45
7	A'	1587	1538	2.70
8	A'	1579	1531	6.97
9	A'	1475	1430	9.36
10	A'	1469	1424	0.88
11	A'	1400	1357	61.09
12	A'	1162	1126	25.35
13	A'	1093	1059	101.55
14	A'	994	963	4.44
15	A'	937	908	18.51
16	A'	875	848	3.88
17	A'	567	550	0.76
18	A'	410	397	1.52
19	A'	302	293	1.76
20	A'	132	127	1.99
21	A"	3123	3027	20.81
22	A"	3019	2926	24.47
23	A"	3017	2924	47.00
24	A"	1563	1515	5.02
25	A"	1331	1290	0.08
26	A"	1281	1242	0.64
27	A"	1208	1171	8.00
28	A"	1075	1042	1.69
29	A"	866	839	0.90
30	A"	429	416	0.21
31	A"	243	236	0.79
32	A"	109	105	7.35
33	A"	79	77	0.91

Atom	x (Å)	y (Å)	z (Å)
C1	-0.951	2.564	0.000
C2	-1.298	1.064	0.000
O3	0.000	0.358	0.000
C4	-0.193	-1.095	0.000
C5	1.155	-1.706	0.000
N6	2.223	-2.189	0.000
H7	-1.867	3.170	0.000
H8	-0.357	2.801	0.892
H9	-0.357	2.801	-0.892
H10	-1.882	0.790	-0.895
H11	-1.882	0.790	0.895
H12	-0.747	-1.431	-0.893
H13	-0.747	-1.431	0.893

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5397	2.4024	3.7372	4.7608	5.7151	1.0985	1.0970	1.0970	2.1942	2.1942	4.0988	4.0988
C2	1.5397		1.4772	2.4255	3.6993	4.7931	2.1819	2.1670	2.1670	1.1033	1.1033	2.7065	2.7065
O3	2.4024	1.4772		1.4660	2.3648	3.3803	3.3756	2.6250	2.6250	2.1283	2.1283	2.1346	2.1346
C4	3.7372	2.4255	1.4660		1.4792	2.6516	4.5824	4.0003	4.0003	2.6851	2.6851	1.1036	1.1036
C5	4.7608	3.6993	2.3648	1.4792		1.1724	5.7364	4.8364	4.8364	4.0314	4.0314	2.1191	2.1191
N6	5.7151	4.7931	3.3803	2.6516	1.1724		6.7414	5.6875	5.6875	5.1503	5.1503	3.1929	3.1929
H7	1.0985	2.1819	3.3756	4.5824	5.7364	6.7414		1.7919	1.7919	2.5427	2.5427	4.8190	4.8190
H8	1.0970	2.1670	2.6250	4.0003	4.8364	5.6875	1.7919		1.7833	3.0917	2.5233	4.6093	4.2497
H9	1.0970	2.1670	2.6250	4.0003	4.8364	5.6875	1.7919	1.7833		2.5233	3.0917	4.2497	4.6093
H10	2.1942	1.1033	2.1283	2.6851	4.0314	5.1503	2.5427	3.0917	2.5233		1.7897	2.4943	3.0690
H11	2.1942	1.1033	2.1283	2.6851	4.0314	5.1503	2.5427	2.5233	3.0917	1.7897		3.0690	2.4943
H12	4.0988	2.7065	2.1346	1.1036	2.1191	3.1929	4.8190	4.6093	4.2497	2.4943	3.0690		1.7864
H13	4.0988	2.7065	2.1346	1.1036	2.1191	3.1929	4.8190	4.2497	4.6093	3.0690	2.4943	1.7864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	105.540	C1	C2	H10	111.160
C1	C2	H11	111.160	C2	C1	H7	110.476
C2	C1	H8	109.393	C2	C1	H9	109.393
C2	O3	C4	110.995	O3	C2	H10	110.288
O3	C2	H11	110.288	O3	C4	C5	106.816
O3	C4	H12	111.563	O3	C4	H13	111.563
C4	C5	N6	179.950	C5	C4	H12	109.401
C5	C4	H13	109.401	H7	C1	H8	109.406
H7	C1	H9	109.406	H8	C1	H9	108.740
H10	C2	H11	108.403	H12	C4	H13	108.068

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: QCISD/3-21G

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: QCISD/3-21G

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)