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	hartrees
Energy at 0K	-286.263420
Energy at 298.15K	-286.271232
HF Energy	-286.263420
Nuclear repulsion energy	216.590624

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3016	18.16
2	A'	3087	2936	12.15
3	A'	3008	2861	62.65
4	A'	3001	2854	14.49
5	A'	2412	2293	0.65
6	A'	1559	1482	3.70
7	A'	1528	1453	1.00
8	A'	1523	1448	8.02
9	A'	1471	1399	10.39
10	A'	1429	1359	19.45
11	A'	1399	1330	62.41
12	A'	1204	1145	207.41
13	A'	1171	1113	20.75
14	A'	1078	1026	17.91
15	A'	974	926	6.93
16	A'	921	876	4.00
17	A'	566	538	1.07
18	A'	428	407	1.13
19	A'	305	290	2.27
20	A'	134	127	3.32
21	A"	3175	3020	19.18
22	A"	3040	2891	15.55
23	A"	3032	2884	67.49
24	A"	1510	1436	6.81
25	A"	1318	1254	2.46
26	A"	1274	1211	3.75
27	A"	1202	1143	7.25
28	A"	1045	994	0.78
29	A"	834	793	0.96
30	A"	385	366	1.79
31	A"	251	239	0.33
32	A"	117	111	6.54
33	A"	79	75	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.955	2.528	0.000
C2	-1.239	1.044	0.000
O3	0.000	0.360	0.000
C4	-0.173	-1.027	0.000
C5	1.139	-1.679	0.000
N6	2.161	-2.223	0.000
H7	-1.892	3.093	0.000
H8	-0.379	2.807	0.887
H9	-0.379	2.807	-0.887
H10	-1.826	0.757	-0.888
H11	-1.826	0.757	0.888
H12	-0.732	-1.371	-0.887
H13	-0.732	-1.371	0.887

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5106	2.3691	3.6398	4.6989	5.6811	1.0944	1.0938	1.0938	2.1643	2.1643	4.0044	4.0044
C2	1.5106		1.4152	2.3294	3.6149	4.7149	2.1506	2.1526	2.1526	1.1029	1.1029	2.6221	2.6221
O3	2.3691	1.4152		1.3973	2.3351	3.3672	3.3244	2.6307	2.6307	2.0692	2.0692	2.0775	2.0775
C4	3.6398	2.3294	1.3973		1.4647	2.6222	4.4644	3.9407	3.9407	2.5895	2.5895	1.1033	1.1033
C5	4.6989	3.6149	2.3351	1.4647		1.1578	5.6531	4.8181	4.8181	3.9388	3.9388	2.0930	2.0930
N6	5.6811	4.7149	3.3672	2.6222	1.1578		6.6846	5.7040	5.7040	5.0562	5.0562	3.1433	3.1433
H7	1.0944	2.1506	3.3244	4.4644	5.6531	6.6846		1.7769	1.7769	2.5002	2.5002	4.6967	4.6967
H8	1.0938	2.1526	2.6307	3.9407	4.8181	5.7040	1.7769		1.7739	3.0739	2.5096	4.5525	4.1926
H9	1.0938	2.1526	2.6307	3.9407	4.8181	5.7040	1.7769	1.7739		2.5096	3.0739	4.1926	4.5525
H10	2.1643	1.1029	2.0692	2.5895	3.9388	5.0562	2.5002	3.0739	2.5096		1.7762	2.3927	2.9793
H11	2.1643	1.1029	2.0692	2.5895	3.9388	5.0562	2.5002	2.5096	3.0739	1.7762		2.9793	2.3927
H12	4.0044	2.6221	2.0775	1.1033	2.0930	3.1433	4.6967	4.5525	4.1926	2.3927	2.9793		1.7741
H13	4.0044	2.6221	2.0775	1.1033	2.0930	3.1433	4.6967	4.1926	4.5525	2.9793	2.3927	1.7741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.097	C1	C2	H10	110.849
C1	C2	H11	110.849	C2	C1	H7	110.275
C2	C1	H8	110.472	C2	C1	H9	110.472
C2	O3	C4	111.833	O3	C2	H10	109.897
O3	C2	H11	109.897	O3	C4	C5	109.332
O3	C4	H12	111.822	O3	C4	H13	111.822
C4	C5	N6	178.419	C5	C4	H12	108.359
C5	C4	H13	108.359	H7	C1	H8	108.596
H7	C1	H9	108.596	H8	C1	H9	108.368
H10	C2	H11	107.257	H12	C4	H13	107.017

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: HSEh1PBE/6-31G*

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: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)