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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS trans	¹A^'
1	2	yes	CS cis	¹A^'

	hartrees
Energy at 0K	-207.164589
Energy at 298.15K	-207.170465
HF Energy	-206.720335
Nuclear repulsion energy	114.415014

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3507	3409	9.42
2	A	3139	3052	13.64
3	A	3123	3037	2.63
4	A	3043	2959	12.07
5	A	1673	1626	4.27
6	A	1566	1523	5.68
7	A	1478	1437	8.21
8	A	1429	1389	16.36
9	A	1295	1259	57.49
10	A	1161	1129	7.41
11	A	982	955	39.84
12	A	896	871	5.32
13	A	539	524	15.26
14	A	312	304	1.42
15	A	3099	3013	14.94
16	A	1568	1525	9.40
17	A	1132	1100	0.31
18	A	927	901	23.42
19	A	329	320	152.26
20	A	273	266	13.54
21	A	190	185	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	-1.281	1.375	0.000
C2	0.000	0.560	0.000
N3	-0.058	-0.729	0.000
O4	1.344	-1.260	0.000
H5	1.171	-2.238	0.000
H6	-2.143	0.698	0.000
H7	-1.327	2.017	0.891
H8	-1.327	2.017	-0.891
H9	0.960	1.080	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5179	2.4339	3.7196	4.3665	1.0968	1.0991	1.0991	2.2596
C2	1.5179		1.2907	2.2631	3.0336	2.1479	2.1626	2.1626	1.0913
N3	2.4339	1.2907		1.4991	1.9459	2.5272	3.1539	3.1539	2.0757
O4	3.7196	2.2631	1.4991		0.9931	3.9998	4.3210	4.3210	2.3719
H5	4.3665	3.0336	1.9459	0.9931		4.4277	5.0141	5.0141	3.3251
H6	1.0968	2.1479	2.5272	3.9998	4.4277		1.7892	1.7892	3.1265
H7	1.0991	2.1626	3.1539	4.3210	5.0141	1.7892		1.7816	2.6267
H8	1.0991	2.1626	3.1539	4.3210	5.0141	1.7892	1.7816		2.6267
H9	2.2596	1.0913	2.0757	2.3719	3.3251	3.1265	2.6267	2.6267

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: CCD/3-21G

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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	119.904	C1	C2	H9	119.087
C2	C1	H6	109.402	C2	C1	H7	110.428
C2	C1	H8	110.428	C2	N3	O4	108.192
N3	C2	H9	121.009	N3	O4	H5	100.698
H6	C1	H7	109.132	H6	C1	H8	109.132
H7	C1	H8	108.287

	hartrees
Energy at 0K	-207.165231
Energy at 298.15K	-207.171047
HF Energy	-206.720866
Nuclear repulsion energy	117.237219

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3517	3420	10.42
2	A'	3179	3091	3.98
3	A'	3145	3057	14.20
4	A'	3048	2964	11.39
5	A'	1684	1637	2.10
6	A'	1564	1520	10.35
7	A'	1471	1430	17.58
8	A'	1400	1361	2.59
9	A'	1344	1307	61.88
10	A'	1162	1130	21.70
11	A'	921	896	34.73
12	A'	873	849	14.39
13	A'	656	638	13.19
14	A'	322	313	3.10
15	A"	3096	3010	14.80
16	A"	1583	1539	11.78
17	A"	1130	1099	0.37
18	A"	886	861	10.87
19	A"	465	452	14.87
20	A"	324	315	141.58
21	A"	15	14	1.42

Atom	x (Å)	y (Å)	z (Å)
C1	-1.458	0.470	0.000
C2	0.000	0.892	0.000
N3	1.047	0.134	0.000
O4	0.640	-1.307	0.000
H5	1.531	-1.743	0.000
H6	-1.525	-0.620	0.000
H7	-1.965	0.870	0.890
H8	-1.965	0.870	-0.890
H9	0.223	1.960	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5179	2.5280	2.7495	3.7197	1.0922	1.0994	1.0994	2.2462
C2	1.5179		1.2931	2.2904	3.0483	2.1478	2.1572	2.1572	1.0906
N3	2.5280	1.2931		1.4975	1.9389	2.6808	3.2262	3.2262	2.0031
O4	2.7495	2.2904	1.4975		0.9925	2.2713	3.5094	3.5094	3.2932
H5	3.7197	3.0483	1.9389	0.9925		3.2562	4.4548	4.4548	3.9275
H6	1.0922	2.1478	2.6808	2.2713	3.2562		1.7904	1.7904	3.1164
H7	1.0994	2.1572	3.2262	3.5094	4.4548	1.7904		1.7799	2.6015
H8	1.0994	2.1572	3.2262	3.5094	4.4548	1.7904	1.7799		2.6015
H9	2.2462	1.0906	2.0031	3.2932	3.9275	3.1164	2.6015	2.6015

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.954	C1	C2	H9	117.956
C2	C1	H6	109.664	C2	C1	H7	109.983
C2	C1	H8	109.983	C2	N3	O4	110.108
N3	C2	H9	114.090	N3	O4	H5	100.307
H6	C1	H7	109.552	H6	C1	H8	109.552
H7	C1	H8	108.084

All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: CCD/3-21G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)