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

	hartrees
Energy at 0K	-39.812734
Energy at 298.15K	-39.818680
HF Energy	-39.197170
Nuclear repulsion energy	65.538615

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3787	3608	75.56
2	A	3193	3042	12.84
3	A	3150	3001	11.31
4	A	3070	2925	20.27
5	A	1668	1589	1.04
6	A	1523	1452	9.92
7	A	1462	1393	1.13
8	A	1416	1349	30.60
9	A	1279	1219	57.40
10	A	1165	1110	2.94
11	A	1007	960	100.39
12	A	908	865	17.32
13	A	557	531	17.32
14	A	319	304	1.59
15	A	3155	3006	17.54
16	A	1513	1441	10.52
17	A	1085	1034	2.23
18	A	896	853	13.03
19	A	383	365	156.67
20	A	274	261	5.34
21	A	196	187	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	-1.318	1.304	0.000
C2	0.000	0.575	0.000
N3	-0.005	-0.720	0.000
O4	1.343	-1.206	0.000
H5	1.198	-2.169	0.000
H6	-2.138	0.581	0.000
H7	-1.401	1.944	0.885
H8	-1.401	1.944	-0.885
H9	0.948	1.121	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5065	2.4126	3.6581	4.2893	1.0925	1.0956	1.0956	2.2740
C2	1.5065		1.2951	2.2305	2.9945	2.1379	2.1501	2.1501	1.0942
N3	2.4126	1.2951		1.4330	1.8840	2.4983	3.1358	3.1358	2.0733
O4	3.6581	2.2305	1.4330		0.9739	3.9128	4.2709	4.2709	2.3602
H5	4.2893	2.9945	1.8840	0.9739		4.3241	4.9464	4.9464	3.2997
H6	1.0925	2.1379	2.4983	3.9128	4.3241		1.7842	1.7842	3.1329
H7	1.0956	2.1501	3.1358	4.2709	4.9464	1.7842		1.7696	2.6425
H8	1.0956	2.1501	3.1358	4.2709	4.9464	1.7842	1.7696		2.6425
H9	2.2740	1.0942	2.0733	2.3602	3.2997	3.1329	2.6425	2.6425

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: MP2/CEP-121G*

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	118.703	C1	C2	H9	121.128
C2	C1	H6	109.662	C2	C1	H7	110.451
C2	C1	H8	110.451	C2	N3	O4	109.586
N3	C2	H9	120.169	N3	O4	H5	101.306
H6	C1	H7	109.257	H6	C1	H8	109.257
H7	C1	H8	107.726

	hartrees
Energy at 0K	-39.812062
Energy at 298.15K
HF Energy	-39.195794
Nuclear repulsion energy	67.038876

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3789	3610	77.00
2	A'	3224	3072	6.09
3	A'	3203	3052	7.67
4	A'	3076	2931	15.53
5	A'	1679	1600	3.23
6	A'	1519	1448	15.10
7	A'	1440	1372	14.91
8	A'	1378	1313	29.55
9	A'	1336	1273	51.53
10	A'	1161	1106	8.41
11	A'	936	892	85.35
12	A'	910	867	24.67
13	A'	662	631	14.35
14	A'	315	300	1.91
15	A"	3156	3007	14.99
16	A"	1523	1451	12.11
17	A"	1071	1021	2.03
18	A"	850	810	20.06
19	A"	476	454	52.75
20	A"	383	365	94.38
21	A"	94i	90i	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-1.457	0.482	0.000
C2	0.000	0.877	0.000
N3	1.038	0.097	0.000
O4	0.644	-1.280	0.000
H5	1.514	-1.718	0.000
H6	-1.568	-0.602	0.000
H7	-1.952	0.899	0.884
H8	-1.952	0.899	-0.884
H9	0.277	1.931	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5091	2.5242	2.7415	3.6960	1.0892	1.0956	1.0956	2.2590
C2	1.5091		1.2985	2.2508	3.0038	2.1549	2.1425	2.1425	1.0896
N3	2.5242	1.2985		1.4321	1.8758	2.6979	3.2191	3.2191	1.9856
O4	2.7415	2.2508	1.4321		0.9737	2.3134	3.5021	3.5021	3.2315
H5	3.6960	3.0038	1.8758	0.9737		3.2773	4.4312	4.4312	3.8523
H6	1.0892	2.1549	2.6979	2.3134	3.2773		1.7833	1.7833	3.1328
H7	1.0956	2.1425	3.2191	3.5021	4.4312	1.7833		1.7681	2.6099
H8	1.0956	2.1425	3.2191	3.5021	4.4312	1.7833	1.7681		2.6099
H9	2.2590	1.0896	1.9856	3.2315	3.8523	3.1328	2.6099	2.6099

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.911	C1	C2	H9	119.887
C2	C1	H6	111.032	C2	C1	H7	109.662
C2	C1	H8	109.662	C2	N3	O4	110.940
N3	C2	H9	112.202	N3	O4	H5	100.740
H6	C1	H7	109.416	H6	C1	H8	109.416
H7	C1	H8	107.583

All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: MP2/CEP-121G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)