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	hartrees
Energy at 0K	-40.006602
Energy at 298.15K	-40.012547
Nuclear repulsion energy	64.940640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3765	3605	55.43
2	A	3195	3060	27.44
3	A	3146	3012	14.17
4	A	3070	2939	23.94
5	A	1692	1620	1.14
6	A	1489	1426	15.80
7	A	1438	1377	2.69
8	A	1392	1333	37.11
9	A	1252	1198	48.61
10	A	1157	1108	10.01
11	A	1008	966	117.80
12	A	897	859	27.38
13	A	542	519	18.09
14	A	306	293	2.57
15	A	3149	3015	33.16
16	A	1489	1425	21.04
17	A	1084	1038	1.27
18	A	920	881	27.08
19	A	430	411	209.02
20	A	283	271	0.41
21	A	182	174	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	-1.308	1.341	0.000
C2	0.000	0.577	0.000
N3	-0.016	-0.726	0.000
O4	1.338	-1.244	0.000
H5	1.213	-2.215	0.000
H6	-2.156	0.642	0.000
H7	-1.378	1.990	0.889
H8	-1.378	1.990	-0.889
H9	0.955	1.120	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5145	2.4368	3.6983	4.3590	1.0989	1.1032	1.1032	2.2740
C2	1.5145		1.3027	2.2591	3.0444	2.1569	2.1644	2.1644	1.0988
N3	2.4368	1.3027		1.4496	1.9315	2.5394	3.1650	3.1650	2.0855
O4	3.6983	2.2591	1.4496		0.9797	3.9699	4.3148	4.3148	2.3939
H5	4.3590	3.0444	1.9315	0.9797		4.4176	5.0185	5.0185	3.3448
H6	1.0989	2.1569	2.5394	3.9699	4.4176		1.7927	1.7927	3.1478
H7	1.1032	2.1644	3.1650	4.3148	5.0185	1.7927		1.7787	2.6440
H8	1.1032	2.1644	3.1650	4.3148	5.0185	1.7927	1.7787		2.6440
H9	2.2740	1.0988	2.0855	2.3939	3.3448	3.1478	2.6440	2.6440

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	119.571	C1	C2	H9	120.118
C2	C1	H6	110.226	C2	C1	H7	110.563
C2	C1	H8	110.563	C2	N3	O4	110.217
N3	C2	H9	120.311	N3	O4	H5	103.635
H6	C1	H7	108.989	H6	C1	H8	108.989
H7	C1	H8	107.445

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: B1B95/CEP-31G

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	-0.325
2	C	-0.417
3	N	0.098
4	O	-0.419
5	H	0.355
6	H	0.172
7	H	0.147
8	H	0.147
9	H	0.243

	x	y	z	Total
	-0.528	0.904	0.000	1.047
CHELPG
AIM
ESP

	x	y	z
x	4.916	-1.562	0.000
y	-1.562	6.689	0.000
z	0.000	0.000	2.780

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: B1B95/CEP-31G

States and conformations

All results from a given calculation for CH₃CHNOH (Acetaldoxime)