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	hartrees
Energy at 0K	-209.098646
Energy at 298.15K	-209.104584
HF Energy	-209.098646
Nuclear repulsion energy	116.762245

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3741	3683	75.21
2	A'	3079	3031	15.18
3	A'	3028	2982	19.62
4	A'	2973	2927	23.83
5	A'	1663	1637	0.34
6	A'	1451	1428	10.26
7	A'	1404	1382	6.19
8	A'	1370	1349	14.93
9	A'	1254	1235	47.82
10	A'	1125	1107	3.59
11	A'	959	945	110.24
12	A'	866	853	58.01
13	A'	551	543	16.65
14	A'	318	313	3.47
15	A"	3020	2974	16.05
16	A"	1447	1425	7.72
17	A"	1050	1034	1.04
18	A"	886	873	8.30
19	A"	407	401	118.26
20	A"	276	271	0.27
21	A"	190	187	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	-1.293	1.315	0.000
C2	0.000	0.568	0.000
N3	-0.003	-0.709	0.000
O4	1.318	-1.228	0.000
H5	1.157	-2.181	0.000
H6	-2.139	0.624	0.000
H7	-1.362	1.964	0.881
H8	-1.362	1.964	-0.881
H9	0.944	1.123	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4931	2.3997	3.6443	4.2688	1.0922	1.0970	1.0970	2.2446
C2	1.4931		1.2767	2.2275	2.9825	2.1393	2.1406	2.1406	1.0947
N3	2.3997	1.2767		1.4191	1.8744	2.5173	3.1256	3.1256	2.0619
O4	3.6443	2.2275	1.4191		0.9662	3.9211	4.2602	4.2602	2.3807
H5	4.2688	2.9825	1.8744	0.9662		4.3277	4.9302	4.9302	3.3108
H6	1.0922	2.1393	2.5173	3.9211	4.3277		1.7823	1.7823	3.1223
H7	1.0970	2.1406	3.1256	4.2602	4.9302	1.7823		1.7628	2.6078
H8	1.0970	2.1406	3.1256	4.2602	4.9302	1.7823	1.7628		2.6078
H9	2.2446	1.0947	2.0619	2.3807	3.3108	3.1223	2.6078	2.6078

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	119.882	C1	C2	H9	119.513
C2	C1	H6	110.735	C2	C1	H7	110.539
C2	C1	H8	110.539	C2	N3	O4	111.332
N3	C2	H9	120.605	N3	O4	H5	101.911
H6	C1	H7	109.005	H6	C1	H8	109.005
H7	C1	H8	106.922

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: B97D3/aug-cc-pVTZ

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	-0.276
2	C	-0.069
3	N	-0.330
4	O	-0.272
5	H	0.138
6	H	0.177
7	H	0.133
8	H	0.133
9	H	0.366

	x	y	z	Total
	-0.422	0.732	0.000	0.845
CHELPG
AIM
ESP

	x	y	z
x	6.842	-1.557	0.000
y	-1.557	8.146	0.000
z	0.000	0.000	4.690

<r²>	92.643
(<r²>)^1/2	9.625

All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHNOH (Acetaldoxime)