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	hartrees
Energy at 0K	-283.853286
Energy at 298.15K	-283.861113
HF Energy	-283.239855
Nuclear repulsion energy	212.458124

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3015	15.83
2	A'	3105	2943	9.21
3	A'	3045	2887	45.10
4	A'	3043	2885	6.49
5	A'	2157	2045	14.36
6	A'	1629	1544	2.29
7	A'	1608	1525	0.95
8	A'	1604	1520	8.58
9	A'	1495	1417	10.11
10	A'	1484	1407	1.52
11	A'	1416	1342	58.54
12	A'	1173	1112	20.10
13	A'	1090	1034	107.81
14	A'	1003	951	7.04
15	A'	941	892	13.51
16	A'	877	832	5.58
17	A'	566	536	0.68
18	A'	411	390	1.37
19	A'	302	286	1.85
20	A'	131	125	1.87
21	A"	3194	3027	17.19
22	A"	3081	2921	32.63
23	A"	3076	2916	39.41
24	A"	1588	1506	5.51
25	A"	1350	1280	0.02
26	A"	1292	1225	0.57
27	A"	1221	1158	7.82
28	A"	1087	1030	1.41
29	A"	879	834	1.15
30	A"	425	403	0.08
31	A"	253	240	0.75
32	A"	108	103	7.15
33	A"	79	75	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	-0.980	2.549	0.000
C2	-1.308	1.051	0.000
O3	0.000	0.362	0.000
C4	-0.182	-1.096	0.000
C5	1.165	-1.691	0.000
N6	2.251	-2.169	0.000
H7	-1.899	3.143	0.000
H8	-0.392	2.791	0.888
H9	-0.392	2.791	-0.888
H10	-1.887	0.771	-0.891
H11	-1.887	0.771	0.891
H12	-0.734	-1.431	-0.890
H13	-0.734	-1.431	0.890

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5331	2.3964	3.7308	4.7515	5.7184	1.0944	1.0924	1.0924	2.1856	2.1856	4.0860	4.0860
C2	1.5331		1.4784	2.4241	3.6925	4.7996	2.1737	2.1578	2.1578	1.0993	1.0993	2.6990	2.6990
O3	2.3964	1.4784		1.4690	2.3604	3.3873	3.3676	2.6162	2.6162	2.1268	2.1268	2.1325	2.1325
C4	3.7308	2.4241	1.4690		1.4728	2.6593	4.5732	3.9928	3.9928	2.6809	2.6809	1.0998	1.0998
C5	4.7515	3.6925	2.3604	1.4728		1.1865	5.7232	4.8275	4.8275	4.0216	4.0216	2.1134	2.1134
N6	5.7184	4.7996	3.3873	2.6593	1.1865		6.7411	5.6906	5.6906	5.1541	5.1541	3.2011	3.2011
H7	1.0944	2.1737	3.3676	4.5732	5.7232	6.7411		1.7844	1.7844	2.5336	2.5336	4.8035	4.8035
H8	1.0924	2.1578	2.6162	3.9928	4.8275	5.6906	1.7844		1.7762	3.0794	2.5133	4.5947	4.2368
H9	1.0924	2.1578	2.6162	3.9928	4.8275	5.6906	1.7844	1.7762		2.5133	3.0794	4.2368	4.5947
H10	2.1856	1.0993	2.1268	2.6809	4.0216	5.1541	2.5336	3.0794	2.5133		1.7826	2.4862	3.0584
H11	2.1856	1.0993	2.1268	2.6809	4.0216	5.1541	2.5336	2.5133	3.0794	1.7826		3.0584	2.4862
H12	4.0860	2.6990	2.1325	1.0998	2.1134	3.2011	4.8035	4.5947	4.2368	2.4862	3.0584		1.7797
H13	4.0860	2.6990	2.1325	1.0998	2.1134	3.2011	4.8035	4.2368	4.5947	3.0584	2.4862	1.7797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	105.439	C1	C2	H10	111.187
C1	C2	H11	111.187	C2	C1	H7	110.527
C2	C1	H8	109.393	C2	C1	H9	109.393
C2	O3	C4	110.666	O3	C2	H10	110.336
O3	C2	H11	110.336	O3	C4	C5	106.720
O3	C4	H12	111.422	O3	C4	H13	111.422
C4	C5	N6	179.941	C5	C4	H12	109.625
C5	C4	H13	109.625	H7	C1	H8	109.364
H7	C1	H9	109.364	H8	C1	H9	108.772
H10	C2	H11	108.356	H12	C4	H13	108.016

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: MP2=FULL/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: MP2=FULL/3-21G*

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)