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	hartrees
Energy at 0K	-286.328534
Energy at 298.15K	-286.336366
HF Energy	-286.328534
Nuclear repulsion energy	217.018775

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3020	24.38
2	A'	3067	2943	15.60
3	A'	3000	2879	59.44
4	A'	2991	2870	29.39
5	A'	2400	2303	0.70
6	A'	1545	1483	5.94
7	A'	1516	1455	0.68
8	A'	1511	1450	9.24
9	A'	1465	1406	7.36
10	A'	1418	1361	32.48
11	A'	1395	1339	41.39
12	A'	1189	1141	219.46
13	A'	1167	1119	21.16
14	A'	1073	1029	20.22
15	A'	973	933	6.88
16	A'	917	880	5.05
17	A'	570	547	1.13
18	A'	427	409	1.27
19	A'	305	293	1.87
20	A'	134	128	3.35
21	A"	3150	3022	27.08
22	A"	3028	2905	0.02
23	A"	3021	2899	86.93
24	A"	1497	1436	9.16
25	A"	1321	1267	3.40
26	A"	1279	1227	3.93
27	A"	1196	1148	7.54
28	A"	1040	998	1.16
29	A"	830	797	0.72
30	A"	386	370	1.36
31	A"	251	241	0.38
32	A"	117	112	6.57
33	A"	77	74	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-0.972	2.519	0.000
C2	-1.243	1.036	0.000
O3	0.000	0.360	0.000
C4	-0.162	-1.027	0.000
C5	1.148	-1.672	0.000
N6	2.166	-2.206	0.000
H7	-1.910	3.079	0.000
H8	-0.399	2.804	0.885
H9	-0.399	2.804	-0.885
H10	-1.826	0.743	-0.887
H11	-1.826	0.743	0.887
H12	-0.718	-1.372	-0.886
H13	-0.718	-1.372	0.886

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5071	2.3679	3.6374	4.6958	5.6722	1.0927	1.0919	1.0919	2.1606	2.1606	3.9988	3.9988
C2	1.5071		1.4149	2.3294	3.6118	4.7048	2.1487	2.1494	2.1494	1.1012	1.1012	2.6195	2.6195
O3	2.3679	1.4149		1.3962	2.3328	3.3581	3.3230	2.6300	2.6300	2.0656	2.0656	2.0734	2.0734
C4	3.6374	2.3294	1.3962		1.4594	2.6097	4.4626	3.9392	3.9392	2.5865	2.5865	1.1012	1.1012
C5	4.6958	3.6118	2.3328	1.4594		1.1505	5.6492	4.8170	4.8170	3.9317	3.9317	2.0864	2.0864
N6	5.6722	4.7048	3.3581	2.6097	1.1505		6.6744	5.6978	5.6978	5.0421	5.0421	3.1300	3.1300
H7	1.0927	2.1487	3.3230	4.4626	5.6492	6.6744		1.7727	1.7727	2.4996	2.4996	4.6924	4.6924
H8	1.0919	2.1494	2.6300	3.9392	4.8170	5.6978	1.7727		1.7693	3.0695	2.5065	4.5473	4.1885
H9	1.0919	2.1494	2.6300	3.9392	4.8170	5.6978	1.7727	1.7693		2.5065	3.0695	4.1885	4.5473
H10	2.1606	1.1012	2.0656	2.5865	3.9317	5.0421	2.4996	3.0695	2.5065		1.7741	2.3882	2.9744
H11	2.1606	1.1012	2.0656	2.5865	3.9317	5.0421	2.4996	2.5065	3.0695	1.7741		2.9744	2.3882
H12	3.9988	2.6195	2.0734	1.1012	2.0864	3.1300	4.6924	4.5473	4.1885	2.3882	2.9744		1.7719
H13	3.9988	2.6195	2.0734	1.1012	2.0864	3.1300	4.6924	4.1885	4.5473	2.9744	2.3882	1.7719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.220	C1	C2	H10	110.909
C1	C2	H11	110.909	C2	C1	H7	110.469
C2	C1	H8	110.564	C2	C1	H9	110.564
C2	O3	C4	111.920	O3	C2	H10	109.736
O3	C2	H11	109.736	O3	C4	C5	109.539
O3	C4	H12	111.696	O3	C4	H13	111.696
C4	C5	N6	178.492	C5	C4	H12	108.328
C5	C4	H13	108.328	H7	C1	H8	108.472
H7	C1	H9	108.472	H8	C1	H9	108.226
H10	C2	H11	107.326	H12	C4	H13	107.124

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: HSEh1PBE/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)