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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	-207.139075
Energy at 298.15K	-207.144945
HF Energy	-206.719211
Nuclear repulsion energy	114.268718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3495	3325	19.37
2	A	3182	3027	13.35
3	A	3166	3012	1.39
4	A	3087	2937	10.42
5	A	1626	1547	6.47
6	A	1568	1491	3.11
7	A	1488	1416	8.76
8	A	1417	1348	10.92
9	A	1276	1214	57.99
10	A	1166	1109	7.69
11	A	980	932	46.16
12	A	881	838	12.63
13	A	537	511	16.84
14	A	309	294	1.62
15	A	3151	2998	12.32
16	A	1587	1510	9.83
17	A	1142	1087	0.23
18	A	935	889	23.95
19	A	331	315	144.70
20	A	271	258	19.87
21	A	198	189	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	-1.278	1.375	0.000
C2	0.000	0.566	0.000
N3	-0.064	-0.731	0.000
O4	1.348	-1.261	0.000
H5	1.161	-2.239	0.000
H6	-2.135	0.695	0.000
H7	-1.327	2.015	0.888
H8	-1.327	2.015	-0.888
H9	0.959	1.081	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5127	2.4312	3.7208	4.3597	1.0936	1.0956	1.0956	2.2568
C2	1.5127		1.2988	2.2704	3.0353	2.1387	2.1561	2.1561	1.0886
N3	2.4312	1.2988		1.5077	1.9421	2.5146	3.1504	3.1504	2.0807
O4	3.7208	2.2704	1.5077		0.9950	3.9943	4.3215	4.3215	2.3737
H5	4.3597	3.0353	1.9421	0.9950		4.4122	5.0070	5.0070	3.3252
H6	1.0936	2.1387	2.5146	3.9943	4.4122		1.7841	1.7841	3.1180
H7	1.0956	2.1561	3.1504	4.3215	5.0070	1.7841		1.7758	2.6246
H8	1.0956	2.1561	3.1504	4.3215	5.0070	1.7841	1.7758		2.6246
H9	2.2568	1.0886	2.0807	2.3737	3.3252	3.1180	2.6246	2.6246

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: MP2/3-21G*

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	119.514	C1	C2	H9	119.462
C2	C1	H6	109.230	C2	C1	H7	110.487
C2	C1	H8	110.487	C2	N3	O4	107.766
N3	C2	H9	121.023	N3	O4	H5	99.763
H6	C1	H7	109.165	H6	C1	H8	109.165
H7	C1	H8	108.278

	hartrees
Energy at 0K	-207.139981
Energy at 298.15K
HF Energy	-206.719688
Nuclear repulsion energy	117.102027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3503	3332	20.71
2	A'	3222	3065	2.81
3	A'	3189	3034	12.95
4	A'	3093	2943	9.49
5	A'	1629	1550	0.06
6	A'	1571	1494	11.87
7	A'	1479	1407	17.71
8	A'	1400	1332	1.06
9	A'	1318	1253	59.01
10	A'	1166	1109	25.07
11	A'	920	875	33.91
12	A'	857	815	28.53
13	A'	654	622	14.49
14	A'	320	305	3.09
15	A"	3149	2995	11.98
16	A"	1602	1524	12.24
17	A"	1139	1083	0.35
18	A"	891	848	12.90
19	A"	468	445	15.22
20	A"	323	308	138.66
21	A"	39i	37i	2.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.453	0.477	0.000
C2	0.000	0.897	0.000
N3	1.053	0.131	0.000
O4	0.628	-1.314	0.000
H5	1.524	-1.746	0.000
H6	-1.513	-0.611	0.000
H7	-1.960	0.874	0.887
H8	-1.960	0.874	-0.887
H9	0.234	1.959	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5124	2.5295	2.7460	3.7156	1.0895	1.0959	1.0959	2.2448
C2	1.5124		1.3015	2.2981	3.0502	2.1354	2.1514	2.1514	1.0874
N3	2.5295	1.3015		1.5062	1.9350	2.6704	3.2270	3.2270	2.0026
O4	2.7460	2.2981	1.5062		0.9945	2.2535	3.5030	3.5030	3.2962
H5	3.7156	3.0502	1.9350	0.9945		3.2421	4.4482	4.4482	3.9225
H6	1.0895	2.1354	2.6704	2.2535	3.2421		1.7861	1.7861	3.1065
H7	1.0959	2.1514	3.2270	3.5030	4.4482	1.7861		1.7743	2.6029
H8	1.0959	2.1514	3.2270	3.5030	4.4482	1.7861	1.7743		2.6029
H9	2.2448	1.0874	2.0026	3.2962	3.9225	3.1065	2.6029	2.6029

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.880	C1	C2	H9	118.499
C2	C1	H6	109.233	C2	C1	H7	110.119
C2	C1	H8	110.119	C2	N3	O4	109.657
N3	C2	H9	113.621	N3	O4	H5	99.349
H6	C1	H7	109.627	H6	C1	H8	109.627
H7	C1	H8	108.098

All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: MP2/3-21G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)