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	hartrees
Energy at 0K	-286.486324
Energy at 298.15K	-286.494110
HF Energy	-286.486324
Nuclear repulsion energy	216.537818

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3023	16.37
2	A'	3059	2941	12.13
3	A'	2976	2861	58.45
4	A'	2968	2854	16.71
5	A'	2380	2289	0.67
6	A'	1525	1466	5.21
7	A'	1494	1436	0.53
8	A'	1487	1430	7.70
9	A'	1444	1388	8.36
10	A'	1398	1344	15.80
11	A'	1374	1321	53.96
12	A'	1181	1135	209.31
13	A'	1149	1105	19.28
14	A'	1061	1020	15.91
15	A'	959	922	5.12
16	A'	906	871	3.97
17	A'	562	541	1.30
18	A'	422	405	1.05
19	A'	303	292	2.44
20	A'	133	128	3.39
21	A"	3148	3026	17.72
22	A"	3006	2890	11.17
23	A"	2998	2882	61.47
24	A"	1476	1419	5.56
25	A"	1298	1248	2.75
26	A"	1253	1205	3.92
27	A"	1184	1138	6.08
28	A"	1029	989	0.60
29	A"	820	788	0.97
30	A"	388	373	1.96
31	A"	241	231	0.24
32	A"	115	110	5.70
33	A"	78	75	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.962	2.531	0.000
C2	-1.239	1.043	0.000
O3	0.000	0.359	0.000
C4	-0.167	-1.027	0.000
C5	1.144	-1.678	0.000
N6	2.162	-2.223	0.000
H7	-1.902	3.089	0.000
H8	-0.389	2.814	0.887
H9	-0.389	2.814	-0.887
H10	-1.828	0.755	-0.887
H11	-1.828	0.755	0.887
H12	-0.726	-1.375	-0.886
H13	-0.726	-1.375	0.886

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5131	2.3751	3.6459	4.7064	5.6887	1.0937	1.0932	1.0932	2.1657	2.1657	4.0120	4.0120
C2	1.5131		1.4154	2.3317	3.6173	4.7158	2.1505	2.1555	2.1555	1.1031	1.1031	2.6263	2.6263
O3	2.3751	1.4154		1.3968	2.3366	3.3681	3.3273	2.6391	2.6391	2.0699	2.0699	2.0783	2.0783
C4	3.6459	2.3317	1.3968		1.4637	2.6183	4.4672	3.9491	3.9491	2.5926	2.5926	1.1037	1.1037
C5	4.7064	3.6173	2.3366	1.4637		1.1549	5.6574	4.8289	4.8289	3.9418	3.9418	2.0910	2.0910
N6	5.6887	4.7158	3.3681	2.6183	1.1549		6.6889	5.7159	5.7159	5.0572	5.0572	3.1374	3.1374
H7	1.0937	2.1505	3.3273	4.4672	5.6574	6.6889		1.7757	1.7757	2.4981	2.4981	4.7008	4.7008
H8	1.0932	2.1555	2.6391	3.9491	4.8289	5.7159	1.7757		1.7732	3.0755	2.5124	4.5615	4.2029
H9	1.0932	2.1555	2.6391	3.9491	4.8289	5.7159	1.7757	1.7732		2.5124	3.0755	4.2029	4.5615
H10	2.1657	1.1031	2.0699	2.5926	3.9418	5.0572	2.4981	3.0755	2.5124		1.7747	2.3982	2.9829
H11	2.1657	1.1031	2.0699	2.5926	3.9418	5.0572	2.4981	2.5124	3.0755	1.7747		2.9829	2.3982
H12	4.0120	2.6263	2.0783	1.1037	2.0910	3.1374	4.7008	4.5615	4.2029	2.3982	2.9829		1.7728
H13	4.0120	2.6263	2.0783	1.1037	2.0910	3.1374	4.7008	4.2029	4.5615	2.9829	2.3982	1.7728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.348	C1	C2	H10	110.772
C1	C2	H11	110.772	C2	C1	H7	110.133
C2	C1	H8	110.554	C2	C1	H9	110.554
C2	O3	C4	112.023	O3	C2	H10	109.925
O3	C2	H11	109.925	O3	C4	C5	109.515
O3	C4	H12	111.910	O3	C4	H13	111.910
C4	C5	N6	178.223	C5	C4	H12	108.249
C5	C4	H13	108.249	H7	C1	H8	108.578
H7	C1	H9	108.578	H8	C1	H9	108.382
H10	C2	H11	107.100	H12	C4	H13	106.860

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: B3PW91/6-31G(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: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)