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	hartrees
Energy at 0K	-209.219003
Energy at 298.15K	-209.225021
Nuclear repulsion energy	117.384931

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3843	3717	95.51
2	A	3121	3018	12.35
3	A	3081	2980	12.38
4	A	3021	2921	17.58
5	A	1732	1675	1.16
6	A	1484	1435	11.78
7	A	1439	1392	6.47
8	A	1404	1357	19.13
9	A	1290	1248	53.91
10	A	1150	1112	4.02
11	A	1002	969	139.81
12	A	904	875	25.18
13	A	566	548	14.69
14	A	327	316	3.32
15	A	3065	2964	13.20
16	A	1480	1431	8.85
17	A	1082	1047	1.34
18	A	916	886	8.87
19	A	402	389	130.11
20	A	288	278	0.50
21	A	199	192	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	-1.287	1.314	0.000
C2	0.000	0.561	0.000
N3	-0.000	-0.706	0.000
O4	1.307	-1.223	0.000
H5	1.164	-2.174	0.000
H6	-2.133	0.630	0.000
H7	-1.353	1.961	0.878
H8	-1.353	1.961	-0.878
H9	0.944	1.107	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4910	2.3949	3.6283	4.2628	1.0879	1.0925	1.0925	2.2400
C2	1.4910		1.2671	2.2116	2.9723	2.1342	2.1358	2.1358	1.0903
N3	2.3949	1.2671		1.4059	1.8736	2.5168	3.1166	3.1166	2.0443
O4	3.6283	2.2116	1.4059		0.9615	3.9076	4.2409	4.2409	2.3584
H5	4.2628	2.9723	1.8736	0.9615		4.3283	4.9197	4.9197	3.2884
H6	1.0879	2.1342	2.5168	3.9076	4.3283		1.7745	1.7745	3.1134
H7	1.0925	2.1358	3.1166	4.2409	4.9197	1.7745		1.7558	2.6029
H8	1.0925	2.1358	3.1166	4.2409	4.9197	1.7745	1.7558		2.6029
H9	2.2400	1.0903	2.0443	2.3584	3.2884	3.1134	2.6029	2.6029

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	120.315	C1	C2	H9	119.603
C2	C1	H6	110.730	C2	C1	H7	110.581
C2	C1	H8	110.581	C2	N3	O4	111.557
N3	C2	H9	120.082	N3	O4	H5	103.021
H6	C1	H7	108.952	H6	C1	H8	108.952
H7	C1	H8	106.946

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: B3LYP/6-311+G(3df,2p)

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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Number	Element	Mulliken
1	C	-0.405
2	C	0.373
3	N	-0.408
4	O	-0.452
5	H	0.270
6	H	0.157
7	H	0.157
8	H	0.157
9	H	0.154

	x	y	z	Total
	-0.436	0.767	0.000	0.882
CHELPG
AIM
ESP

	x	y	z
x	6.381	-1.440	0.000
y	-1.440	7.676	0.000
z	0.000	0.000	4.417

<r²>	92.035
(<r²>)^1/2	9.593

All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CHNOH (Acetaldoxime)