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	hartrees
Energy at 0K	-285.936117
Energy at 298.15K	-285.943955
HF Energy	-284.861353
Nuclear repulsion energy	216.502053

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3013	15.95
2	A'	3096	2934	10.03
3	A'	3043	2883	34.93
4	A'	3030	2871	23.91
5	A'	2364	2240	0.77
6	A'	1566	1484	3.35
7	A'	1536	1455	2.65
8	A'	1531	1450	3.92
9	A'	1482	1404	7.56
10	A'	1438	1362	20.98
11	A'	1410	1336	59.92
12	A'	1209	1145	184.25
13	A'	1176	1114	18.79
14	A'	1082	1025	14.01
15	A'	967	916	9.93
16	A'	921	872	2.70
17	A'	559	530	1.43
18	A'	429	406	1.04
19	A'	306	290	2.60
20	A'	135	128	3.49
21	A"	3186	3019	16.15
22	A"	3076	2915	8.30
23	A"	3067	2906	51.73
24	A"	1514	1435	4.73
25	A"	1325	1255	3.11
26	A"	1287	1219	2.96
27	A"	1212	1148	5.82
28	A"	1057	1001	1.28
29	A"	834	790	0.48
30	A"	377	357	2.56
31	A"	252	239	0.35
32	A"	114	108	6.01
33	A"	78	73	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	-0.948	2.529	0.000
C2	-1.242	1.042	0.000
O3	0.000	0.358	0.000
C4	-0.183	-1.029	0.000
C5	1.139	-1.677	0.000
N6	2.163	-2.219	0.000
H7	-1.879	3.099	0.000
H8	-0.370	2.800	0.886
H9	-0.370	2.800	-0.886
H10	-1.826	0.757	-0.887
H11	-1.826	0.757	0.887
H12	-0.737	-1.368	-0.887
H13	-0.737	-1.368	0.887

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5161	2.3687	3.6391	4.6950	5.6765	1.0922	1.0914	1.0914	2.1676	2.1676	4.0022	4.0022
C2	1.5161		1.4174	2.3254	3.6137	4.7145	2.1538	2.1529	2.1529	1.0995	1.0995	2.6169	2.6169
O3	2.3687	1.4174		1.3991	2.3320	3.3648	3.3233	2.6239	2.6239	2.0685	2.0685	2.0757	2.0757
C4	3.6391	2.3254	1.3991		1.4727	2.6312	4.4627	3.9345	3.9345	2.5831	2.5831	1.0990	1.0990
C5	4.6950	3.6137	2.3320	1.4727		1.1588	5.6497	4.8067	4.8067	3.9369	3.9369	2.0980	2.0980
N6	5.6765	4.7145	3.3648	2.6312	1.1588		6.6802	5.6917	5.6917	5.0551	5.0551	3.1498	3.1498
H7	1.0922	2.1538	3.3233	4.4627	5.6497	6.6802		1.7750	1.7750	2.5051	2.5051	4.6953	4.6953
H8	1.0914	2.1529	2.6239	3.9345	4.8067	5.6917	1.7750		1.7716	3.0716	2.5085	4.5441	4.1841
H9	1.0914	2.1529	2.6239	3.9345	4.8067	5.6917	1.7750	1.7716		2.5085	3.0716	4.1841	4.5441
H10	2.1676	1.0995	2.0685	2.5831	3.9369	5.0551	2.5051	3.0716	2.5085		1.7737	2.3875	2.9743
H11	2.1676	1.0995	2.0685	2.5831	3.9369	5.0551	2.5051	2.5085	3.0716	1.7737		2.9743	2.3875
H12	4.0022	2.6169	2.0757	1.0990	2.0980	3.1498	4.6953	4.5441	4.1841	2.3875	2.9743		1.7736
H13	4.0022	2.6169	2.0757	1.0990	2.0980	3.1498	4.6953	4.1841	4.5441	2.9743	2.3875	1.7736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.655	C1	C2	H10	110.934
C1	C2	H11	110.934	C2	C1	H7	110.272
C2	C1	H8	110.249	C2	C1	H9	110.249
C2	O3	C4	111.309	O3	C2	H10	109.897
O3	C2	H11	109.897	O3	C4	C5	108.565
O3	C4	H12	111.833	O3	C4	H13	111.833
C4	C5	N6	178.183	C5	C4	H12	108.456
C5	C4	H13	108.456	H7	C1	H8	108.759
H7	C1	H9	108.759	H8	C1	H9	108.505
H10	C2	H11	107.533	H12	C4	H13	107.593

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: QCISD/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)