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	hartrees
Energy at 0K	-286.614966
Energy at 298.15K	-286.622703
HF Energy	-286.614966
Nuclear repulsion energy	215.228739

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	3026	20.18
2	A'	3044	2954	14.52
3	A'	2980	2892	68.31
4	A'	2973	2885	15.96
5	A'	2356	2287	0.66
6	A'	1501	1456	4.39
7	A'	1474	1430	2.24
8	A'	1468	1425	4.43
9	A'	1426	1384	8.67
10	A'	1388	1347	10.87
11	A'	1356	1316	46.00
12	A'	1141	1107	135.00
13	A'	1136	1102	101.56
14	A'	1043	1012	18.54
15	A'	952	924	6.67
16	A'	893	866	6.69
17	A'	550	534	0.98
18	A'	418	406	1.11
19	A'	297	289	2.30
20	A'	132	128	3.53
21	A"	3126	3034	22.68
22	A"	3011	2922	10.98
23	A"	3005	2916	53.40
24	A"	1457	1414	6.44
25	A"	1287	1249	2.34
26	A"	1241	1204	3.17
27	A"	1170	1135	5.45
28	A"	1016	986	0.98
29	A"	819	794	0.59
30	A"	364	353	1.58
31	A"	242	235	0.20
32	A"	112	109	6.68
33	A"	77	75	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.976	2.544	0.000
C2	-1.252	1.052	0.000
O3	0.000	0.361	0.000
C4	-0.164	-1.040	0.000
C5	1.156	-1.686	0.000
N6	2.180	-2.231	0.000
H7	-1.925	3.098	0.000
H8	-0.404	2.832	0.891
H9	-0.404	2.832	-0.891
H10	-1.834	0.758	-0.893
H11	-1.834	0.758	0.893
H12	-0.720	-1.382	-0.893
H13	-0.720	-1.382	0.893

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5169	2.3913	3.6749	4.7372	5.7237	1.0988	1.0977	1.0977	2.1731	2.1731	4.0338	4.0338
C2	1.5169		1.4306	2.3586	3.6471	4.7499	2.1530	2.1635	2.1635	1.1054	1.1054	2.6465	2.6465
O3	2.3913	1.4306		1.4106	2.3511	3.3868	3.3460	2.6576	2.6576	2.0779	2.0779	2.0862	2.0862
C4	3.6749	2.3586	1.4106		1.4698	2.6292	4.4969	3.9804	3.9804	2.6113	2.6113	1.1059	1.1059
C5	4.7372	3.6471	2.3511	1.4698		1.1598	5.6903	4.8621	4.8621	3.9637	3.9637	2.1002	2.1002
N6	5.7237	4.7499	3.3868	2.6292	1.1598		6.7265	5.7534	5.7534	5.0835	5.0835	3.1513	3.1513
H7	1.0988	2.1530	3.3460	4.4969	5.6903	6.7265		1.7832	1.7832	2.5058	2.5058	4.7235	4.7235
H8	1.0977	2.1635	2.6576	3.9804	4.8621	5.7534	1.7832		1.7828	3.0869	2.5189	4.5864	4.2252
H9	1.0977	2.1635	2.6576	3.9804	4.8621	5.7534	1.7832	1.7828		2.5189	3.0869	4.2252	4.5864
H10	2.1731	1.1054	2.0779	2.6113	3.9637	5.0835	2.5058	3.0869	2.5189		1.7859	2.4119	3.0010
H11	2.1731	1.1054	2.0779	2.6113	3.9637	5.0835	2.5058	2.5189	3.0869	1.7859		3.0010	2.4119
H12	4.0338	2.6465	2.0862	1.1059	2.1002	3.1513	4.7235	4.5864	4.2252	2.4119	3.0010		1.7855
H13	4.0338	2.6465	2.0862	1.1059	2.1002	3.1513	4.7235	4.2252	4.5864	3.0010	2.4119	1.7855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.407	C1	C2	H10	110.955
C1	C2	H11	110.955	C2	C1	H7	109.760
C2	C1	H8	110.659	C2	C1	H9	110.659
C2	O3	C4	112.227	O3	C2	H10	109.370
O3	C2	H11	109.370	O3	C4	C5	109.404
O3	C4	H12	111.416	O3	C4	H13	111.416
C4	C5	N6	178.068	C5	C4	H12	108.426
C5	C4	H13	108.426	H7	C1	H8	108.554
H7	C1	H9	108.554	H8	C1	H9	108.598
H10	C2	H11	107.763	H12	C4	H13	107.655

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)