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	hartrees
Energy at 0K	-283.881076
Energy at 298.15K	-283.888879
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	2993	19.41
2	A'	3045	2927	10.77
3	A'	2994	2878	34.85
4	A'	2989	2873	16.15
5	A'	2300	2211	4.32
6	A'	1607	1544	2.45
7	A'	1587	1526	2.70
8	A'	1579	1518	6.97
9	A'	1475	1418	9.36
10	A'	1469	1412	0.88
11	A'	1400	1346	61.09
12	A'	1162	1117	25.35
13	A'	1093	1050	101.55
14	A'	994	955	4.44
15	A'	937	900	18.51
16	A'	875	841	3.88
17	A'	567	545	0.76
18	A'	410	394	1.52
19	A'	302	290	1.76
20	A'	132	126	1.99
21	A"	3123	3002	20.81
22	A"	3019	2902	24.47
23	A"	3017	2900	47.00
24	A"	1563	1503	5.02
25	A"	1331	1279	0.08
26	A"	1281	1231	0.64
27	A"	1208	1161	8.00
28	A"	1075	1033	1.69
29	A"	866	832	0.90
30	A"	429	412	0.21
31	A"	243	234	0.79
32	A"	109	104	7.35
33	A"	79	76	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)