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	hartrees
Energy at 0K	-208.501311
Energy at 298.15K
HF Energy	-207.930510
Nuclear repulsion energy	120.782542

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4039	3753	80.04
2	A'	3282	3049	10.70
3	A'	3267	3035	6.17
4	A'	3144	2921	14.29
5	A'	1869	1737	8.98
6	A'	1560	1449	26.10
7	A'	1495	1389	37.22
8	A'	1479	1374	40.29
9	A'	1424	1323	28.27
10	A'	1206	1121	9.80
11	A'	1045	971	121.82
12	A'	961	892	1.88
13	A'	709	658	13.70
14	A'	330	307	1.87
15	A"	3202	2975	17.52
16	A"	1564	1453	12.60
17	A"	1132	1051	0.98
18	A"	917	852	11.81
19	A"	516	479	34.51
20	A"	404	375	133.04
21	A"	46i	42i	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	-1.447	0.474	0.000
C2	0.000	0.853	0.000
N3	1.007	0.089	0.000
O4	0.666	-1.247	0.000
H5	1.504	-1.692	0.000
H6	-1.576	-0.601	0.000
H7	-1.940	0.892	0.877
H8	-1.940	0.892	-0.877
H9	0.262	1.904	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4964	2.4844	2.7253	3.6605	1.0821	1.0891	1.0891	2.2286
C2	1.4964		1.2644	2.2039	2.9567	2.1445	2.1292	2.1292	1.0826
N3	2.4844	1.2644		1.3793	1.8492	2.6736	3.1777	3.1777	1.9620
O4	2.7253	2.2039	1.3793		0.9487	2.3331	3.4833	3.4833	3.1771
H5	3.6605	2.9567	1.8492	0.9487		3.2673	4.3935	4.3935	3.8046
H6	1.0821	2.1445	2.6736	2.3331	3.2673		1.7688	1.7688	3.1066
H7	1.0891	2.1292	3.1777	3.4833	4.3935	1.7688		1.7538	2.5769
H8	1.0891	2.1292	3.1777	3.4833	4.3935	1.7688	1.7538		2.5769
H9	2.2286	1.0826	1.9620	3.1771	3.8046	3.1066	2.5769	2.5769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.093	C1	C2	H9	118.694
C2	C1	H6	111.530	C2	C1	H7	109.874
C2	C1	H8	109.874	C2	N3	O4	112.872
N3	C2	H9	113.213	N3	O4	H5	103.637
H6	C1	H7	109.104	H6	C1	H8	109.104
H7	C1	H8	107.251

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: CID/6-311G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: CID/6-311G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)