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	hartrees
Energy at 0K	-209.157838
Energy at 298.15K	-209.163855
HF Energy	-209.157838
Nuclear repulsion energy	117.101170

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3786	3654	66.55
2	A'	3137	3028	15.94
3	A'	3096	2987	16.31
4	A'	3025	2919	23.68
5	A'	1718	1658	0.85
6	A'	1494	1442	6.95
7	A'	1443	1393	12.35
8	A'	1402	1353	12.98
9	A'	1285	1240	53.92
10	A'	1150	1109	4.21
11	A'	1013	977	138.04
12	A'	905	873	15.39
13	A'	556	536	13.32
14	A'	312	301	2.99
15	A"	3078	2970	18.78
16	A"	1490	1438	5.77
17	A"	1076	1038	0.81
18	A"	914	882	6.95
19	A"	421	406	118.71
20	A"	283	273	0.79
21	A"	214	207	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	-1.305	1.302	0.000
C2	0.000	0.568	0.000
N3	0.018	-0.707	0.000
O4	1.314	-1.217	0.000
H5	1.163	-2.169	0.000
H6	-2.136	0.594	0.000
H7	-1.385	1.948	0.882
H8	-1.385	1.948	-0.882
H9	0.932	1.140	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4974	2.4052	3.6338	4.2589	1.0918	1.0963	1.0963	2.2432
C2	1.4974		1.2746	2.2161	2.9733	2.1366	2.1449	2.1449	1.0943
N3	2.4052	1.2746		1.3932	1.8572	2.5166	3.1293	3.1293	2.0613
O4	3.6338	2.2161	1.3932		0.9640	3.8971	4.2517	4.2517	2.3877
H5	4.2589	2.9733	1.8572	0.9640		4.3038	4.9210	4.9210	3.3171
H6	1.0918	2.1366	2.5166	3.8971	4.3038		1.7820	1.7820	3.1170
H7	1.0963	2.1449	3.1293	4.2517	4.9210	1.7820		1.7645	2.6076
H8	1.0963	2.1449	3.1293	4.2517	4.9210	1.7820	1.7645		2.6076
H9	2.2432	1.0943	2.0613	2.3877	3.3171	3.1170	2.6076	2.6076

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	120.168	C1	C2	H9	119.070
C2	C1	H6	110.227	C2	C1	H7	110.630
C2	C1	H8	110.630	C2	N3	O4	112.257
N3	C2	H9	120.762	N3	O4	H5	102.443
H6	C1	H7	109.054	H6	C1	H8	109.054
H7	C1	H8	107.173

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: TPSSh/6-31G(2df,p)

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 CH3CHNOH (Acetaldoxime)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CHNOH (Acetaldoxime)