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	hartrees
Energy at 0K	-282.886009
Energy at 298.15K	-282.893464
HF Energy	-282.886009
Nuclear repulsion energy	211.509159

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3540	3112	0.05
2	A'	3366	2959	0.10
3	A'	3294	2895	11.12
4	A'	3267	2871	6.55
5	A'	2434	2139	21.67
6	A'	1703	1497	3.23
7	A'	1682	1479	4.69
8	A'	1648	1448	2.43
9	A'	1583	1391	5.30
10	A'	1526	1341	8.19
11	A'	1449	1273	62.07
12	A'	1261	1108	20.24
13	A'	1209	1062	15.10
14	A'	1123	987	3.16
15	A'	1007	885	1.96
16	A'	971	853	1.74
17	A'	563	494	0.20
18	A'	438	385	0.72
19	A'	307	270	1.24
20	A'	133	117	1.88
21	A"	3544	3115	0.14
22	A"	3397	2985	10.82
23	A"	3357	2950	2.58
24	A"	1681	1477	3.76
25	A"	1383	1215	0.17
26	A"	1291	1135	1.65
27	A"	1236	1086	8.33
28	A"	1066	937	0.22
29	A"	887	780	2.01
30	A"	378	332	0.73
31	A"	209	184	0.16
32	A"	125	110	4.20
33	A"	85	75	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-1.429	2.379	0.000
C2	-1.406	0.835	0.000
O3	0.000	0.416	0.000
C4	-0.007	-1.049	0.000
C5	1.414	-1.527	0.000
N6	2.541	-1.913	0.000
H7	-2.467	2.735	0.000
H8	-0.921	2.769	0.891
H9	-0.921	2.769	-0.891
H10	-1.936	0.445	-0.896
H11	-1.936	0.445	0.896
H12	-0.520	-1.467	-0.898
H13	-0.520	-1.467	0.898

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5440	2.4282	3.7114	4.8309	5.8468	1.0976	1.0972	1.0972	2.1912	2.1912	4.0526	4.0526
C2	1.5440		1.4674	2.3470	3.6787	4.8099	2.1762	2.1834	2.1834	1.1115	1.1115	2.6251	2.6251
O3	2.4282	1.4674		1.4649	2.4027	3.4470	3.3862	2.6793	2.6793	2.1331	2.1331	2.1498	2.1498
C4	3.7114	2.3470	1.4649		1.4992	2.6907	4.5137	4.0255	4.0255	2.5988	2.5988	1.1157	1.1157
C5	4.8309	3.6787	2.4027	1.4992		1.1915	5.7644	4.9697	4.9697	3.9887	3.9887	2.1336	2.1336
N6	5.8468	4.8099	3.4470	2.6907	1.1915		6.8330	5.8908	5.8908	5.1385	5.1385	3.2215	3.2215
H7	1.0976	2.1762	3.3862	4.5137	5.7644	6.8330		1.7846	1.7846	2.5164	2.5164	4.7175	4.7175
H8	1.0972	2.1834	2.6793	4.0255	4.9697	5.8908	1.7846		1.7829	3.1022	2.5355	4.6154	4.2543
H9	1.0972	2.1834	2.6793	4.0255	4.9697	5.8908	1.7846	1.7829		2.5355	3.1022	4.2543	4.6154
H10	2.1912	1.1115	2.1331	2.5988	3.9887	5.1385	2.5164	3.1022	2.5355		1.7917	2.3785	2.9793
H11	2.1912	1.1115	2.1331	2.5988	3.9887	5.1385	2.5164	2.5355	3.1022	1.7917		2.9793	2.3785
H12	4.0526	2.6251	2.1498	1.1157	2.1336	3.2215	4.7175	4.6154	4.2543	2.3785	2.9793		1.7967
H13	4.0526	2.6251	2.1498	1.1157	2.1336	3.2215	4.7175	4.2543	4.6154	2.9793	2.3785	1.7967

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.453	C1	C2	H10	110.140
C1	C2	H11	110.140	C2	C1	H7	109.783
C2	C1	H8	110.368	C2	C1	H9	110.368
C2	O3	C4	106.335	O3	C2	H10	110.860
O3	C2	H11	110.860	O3	C4	C5	108.301
O3	C4	H12	112.122	O3	C4	H13	112.122
C4	C5	N6	179.652	C5	C4	H12	108.464
C5	C4	H13	108.464	H7	C1	H8	108.802
H7	C1	H9	108.802	H8	C1	H9	108.677
H10	C2	H11	107.407	H12	C4	H13	107.253

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: mPW1PW91/STO-3G

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: mPW1PW91/STO-3G

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)