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	hartrees
Energy at 0K	-209.029912
Energy at 298.15K	-209.035828
HF Energy	-209.029912
Nuclear repulsion energy	116.355648

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3747	3683	81.26
2	A'	3095	3042	16.64
3	A'	3049	2996	20.33
4	A'	2981	2930	26.46
5	A'	1670	1641	0.37
6	A'	1456	1431	11.36
7	A'	1407	1383	4.32
8	A'	1371	1347	19.03
9	A'	1254	1233	50.46
10	A'	1125	1106	3.67
11	A'	964	947	118.24
12	A'	871	856	53.28
13	A'	551	542	17.08
14	A'	317	312	3.27
15	A"	3038	2986	17.49
16	A"	1453	1428	10.38
17	A"	1047	1029	0.95
18	A"	882	867	10.50
19	A"	409	402	144.38
20	A"	275	270	0.49
21	A"	189	186	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	-1.300	1.315	0.000
C2	0.000	0.571	0.000
N3	-0.003	-0.715	0.000
O4	1.324	-1.226	0.000
H5	1.172	-2.184	0.000
H6	-2.145	0.617	0.000
H7	-1.373	1.966	0.885
H8	-1.373	1.966	-0.885
H9	0.947	1.127	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4983	2.4092	3.6530	4.2848	1.0961	1.1007	1.1007	2.2547
C2	1.4983		1.2853	2.2318	2.9940	2.1458	2.1483	2.1483	1.0981
N3	2.4092	1.2853		1.4218	1.8815	2.5228	3.1377	3.1377	2.0721
O4	3.6530	2.2318	1.4218		0.9704	3.9285	4.2714	4.2714	2.3833
H5	4.2848	2.9940	1.8815	0.9704		4.3420	4.9482	4.9482	3.3193
H6	1.0961	2.1458	2.5228	3.9285	4.3420		1.7881	1.7881	3.1337
H7	1.1007	2.1483	3.1377	4.2714	4.9482	1.7881		1.7700	2.6207
H8	1.1007	2.1483	3.1377	4.2714	4.9482	1.7881	1.7700		2.6207
H9	2.2547	1.0981	2.0721	2.3833	3.3193	3.1337	2.6207	2.6207

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	120.340	C1	C2	H9	119.007
C2	C1	H6	110.543	C2	C1	H7	110.520
C2	C1	H8	110.520	C2	N3	O4	113.268
N3	C2	H9	120.653	N3	O4	H5	103.605
H6	C1	H7	108.988	H6	C1	H8	108.988
H7	C1	H8	107.201

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: B97D3/6-31+G**

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	-0.523
2	C	-0.017
3	N	-0.203
4	O	-0.281
5	H	0.353
6	H	0.182
7	H	0.170
8	H	0.170
9	H	0.150

	x	y	z	Total
	-0.468	0.697	0.000	0.839
CHELPG
AIM
ESP

	x	y	z
x	6.241	-1.486	0.000
y	-1.486	7.675	0.000
z	0.000	0.000	4.132

<r²>	93.096
(<r²>)^1/2	9.649

All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: B97D3/6-31+G**

States and conformations

All results from a given calculation for CH₃CHNOH (Acetaldoxime)