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	hartrees
Energy at 0K	-209.071951
Energy at 298.15K	-209.077919
HF Energy	-209.071951
Nuclear repulsion energy	116.708253

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3761	3707	77.83
2	A'	3079	3035	20.04
3	A'	3027	2983	23.42
4	A'	2970	2927	27.80
5	A'	1665	1641	0.76
6	A'	1455	1434	12.17
7	A'	1410	1390	9.93
8	A'	1370	1351	19.69
9	A'	1257	1239	50.98
10	A'	1125	1109	3.13
11	A'	969	956	123.80
12	A'	879	867	39.45
13	A'	553	545	16.25
14	A'	318	313	3.03
15	A"	3020	2977	23.58
16	A"	1450	1430	8.88
17	A"	1047	1032	0.48
18	A"	885	872	9.13
19	A"	423	417	132.73
20	A"	276	272	0.63
21	A"	200	197	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	-1.303	1.306	0.000
C2	0.000	0.570	0.000
N3	0.004	-0.711	0.000
O4	1.324	-1.219	0.000
H5	1.164	-2.172	0.000
H6	-2.139	0.600	0.000
H7	-1.383	1.955	0.884
H8	-1.383	1.955	-0.884
H9	0.942	1.132	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4966	2.4032	3.6440	4.2642	1.0943	1.0992	1.0992	2.2515
C2	1.4966		1.2805	2.2257	2.9787	2.1391	2.1478	2.1478	1.0968
N3	2.4032	1.2805		1.4146	1.8659	2.5118	3.1322	3.1322	2.0676
O4	3.6440	2.2257	1.4146		0.9658	3.9116	4.2645	4.2645	2.3823
H5	4.2642	2.9787	1.8659	0.9658		4.3120	4.9296	4.9296	3.3115
H6	1.0943	2.1391	2.5118	3.9116	4.3120		1.7855	1.7855	3.1263
H7	1.0992	2.1478	3.1322	4.2645	4.9296	1.7855		1.7673	2.6199
H8	1.0992	2.1478	3.1322	4.2645	4.9296	1.7855	1.7673		2.6199
H9	2.2515	1.0968	2.0676	2.3823	3.3115	3.1263	2.6199	2.6199

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	120.246	C1	C2	H9	119.016
C2	C1	H6	110.292	C2	C1	H7	110.635
C2	C1	H8	110.635	C2	N3	O4	113.096
N3	C2	H9	120.738	N3	O4	H5	102.617
H6	C1	H7	109.007	H6	C1	H8	109.007
H7	C1	H8	107.189

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: B97D3/6-311G**

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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Number	Element	Mulliken
1	C	-0.298
2	C	0.027
3	N	-0.143
4	O	-0.303
5	H	0.256
6	H	0.126
7	H	0.123
8	H	0.123
9	H	0.090

	x	y	z	Total
	-0.368	0.463	0.000	0.592
CHELPG
AIM
ESP

	x	y	z
x	5.727	-1.487	0.000
y	-1.487	7.302	0.000
z	0.000	0.000	3.426

<r²>	92.402
(<r²>)^1/2	9.613

All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: B97D3/6-311G**

States and conformations

All results from a given calculation for CH₃CHNOH (Acetaldoxime)