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	hartrees
Energy at 0K	-286.493967
Energy at 298.15K	-286.501844
HF Energy	-286.493967
Nuclear repulsion energy	216.298132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3156	15.44
2	A'	3076	3076	11.56
3	A'	3045	3045	31.48
4	A'	3023	3023	42.15
5	A'	2418	2418	0.87
6	A'	1505	1505	6.71
7	A'	1478	1478	4.01
8	A'	1473	1473	4.24
9	A'	1441	1441	6.92
10	A'	1390	1390	29.35
11	A'	1364	1364	38.89
12	A'	1210	1210	196.51
13	A'	1163	1163	25.50
14	A'	1087	1087	15.91
15	A'	971	971	6.36
16	A'	915	915	2.86
17	A'	563	563	1.05
18	A'	430	430	1.08
19	A'	307	307	2.44
20	A'	137	137	3.59
21	A"	3173	3173	17.97
22	A"	3084	3084	8.88
23	A"	3058	3058	44.80
24	A"	1457	1457	7.40
25	A"	1300	1300	2.86
26	A"	1255	1255	2.89
27	A"	1179	1179	5.75
28	A"	1024	1024	0.93
29	A"	827	827	0.63
30	A"	369	369	1.71
31	A"	253	253	0.24
32	A"	123	123	6.71
33	A"	92	92	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	-0.988	2.522	0.000
C2	-1.252	1.032	0.000
O3	0.000	0.363	0.000
C4	-0.163	-1.029	0.000
C5	1.162	-1.670	0.000
N6	2.185	-2.205	0.000
H7	-1.938	3.069	0.000
H8	-0.416	2.805	0.890
H9	-0.416	2.805	-0.890
H10	-1.828	0.733	-0.893
H11	-1.828	0.733	0.893
H12	-0.712	-1.371	-0.893
H13	-0.712	-1.371	0.893

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5126	2.3745	3.6449	4.7112	5.6932	1.0961	1.0956	1.0956	2.1681	2.1681	4.0030	4.0030
C2	1.5126		1.4200	2.3311	3.6238	4.7219	2.1494	2.1527	2.1527	1.1035	1.1035	2.6199	2.6199
O3	2.3745	1.4200		1.4007	2.3415	3.3717	3.3289	2.6327	2.6327	2.0677	2.0677	2.0758	2.0758
C4	3.6449	2.3311	1.4007		1.4722	2.6263	4.4658	3.9438	3.9438	2.5831	2.5831	1.1030	1.1030
C5	4.7112	3.6238	2.3415	1.4722		1.1544	5.6632	4.8280	4.8280	3.9386	3.9386	2.0977	2.0977
N6	5.6932	4.7219	3.3717	2.6263	1.1544		6.6947	5.7150	5.7150	5.0531	5.0531	3.1444	3.1444
H7	1.0961	2.1494	3.3289	4.4658	5.6632	6.6947		1.7826	1.7826	2.5034	2.5034	4.6919	4.6919
H8	1.0956	2.1527	2.6327	3.9438	4.8280	5.7150	1.7826		1.7807	3.0765	2.5071	4.5503	4.1861
H9	1.0956	2.1527	2.6327	3.9438	4.8280	5.7150	1.7826	1.7807		2.5071	3.0765	4.1861	4.5503
H10	2.1681	1.1035	2.0677	2.5831	3.9386	5.0531	2.5034	3.0765	2.5071		1.7852	2.3814	2.9767
H11	2.1681	1.1035	2.0677	2.5831	3.9386	5.0531	2.5034	2.5071	3.0765	1.7852		2.9767	2.3814
H12	4.0030	2.6199	2.0758	1.1030	2.0977	3.1444	4.6919	4.5503	4.1861	2.3814	2.9767		1.7868
H13	4.0030	2.6199	2.0758	1.1030	2.0977	3.1444	4.6919	4.1861	4.5503	2.9767	2.3814	1.7868

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.087	C1	C2	H10	110.978
C1	C2	H11	110.978	C2	C1	H7	109.929
C2	C1	H8	110.229	C2	C1	H9	110.229
C2	O3	C4	111.459	O3	C2	H10	109.401
O3	C2	H11	109.401	O3	C4	C5	109.155
O3	C4	H12	111.460	O3	C4	H13	111.460
C4	C5	N6	178.218	C5	C4	H12	108.237
C5	C4	H13	108.237	H7	C1	H8	108.851
H7	C1	H9	108.851	H8	C1	H9	108.715
H10	C2	H11	107.979	H12	C4	H13	108.187

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: M06-2X/aug-cc-pVDZ

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: M06-2X/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)