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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS H all up	¹A^'
1	3	yes	CS CH up	¹A^'

	hartrees
Energy at 0K	-169.714504
Energy at 298.15K	-169.718494
HF Energy	-169.551421
Nuclear repulsion energy	70.554632

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3841	3682	72.37
2	A'	3518	3372	2.91
3	A'	3052	2926	69.93
4	A'	1769	1696	175.34
5	A'	1424	1365	19.34
6	A'	1345	1289	155.61
7	A'	1199	1149	49.69
8	A'	1074	1029	195.77
9	A'	618	592	0.81
10	A"	1040	997	4.37
11	A"	831	797	53.16
12	A"	389	373	65.66

Atom	x (Å)	y (Å)
C1	0.000	0.377
O2	-1.007	-0.532
N3	1.203	-0.024
H4	-0.341	1.429
H5	-1.846	-0.055
H6	1.822	0.791

	C1	O2	N3	H4	H5	H6
C1		1.3568	1.2680	1.1057	1.8957	1.8681
O2	1.3568		2.2675	2.0714	0.9656	3.1229
N3	1.2680	2.2675		2.1199	3.0490	1.0236
H4	1.1057	2.0714	2.1199		2.1134	2.2543
H5	1.8957	0.9656	3.0490	2.1134		3.7638
H6	1.8681	3.1229	1.0236	2.2543	3.7638

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: B2PLYP=FULL/cc-pVDZ

States and conformations

Conformer 1 (CS H all up)

Conformer 2 (CS OH down)

Conformer 3 (CS CH up)

	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	O2	H5	108.248	C1	N3	H6	108.746
O2	C1	N3	119.470	O2	C1	H4	114.143
N3	C1	H4	126.388

	hartrees
Energy at 0K	-169.719950
Energy at 298.15K	-169.724056
HF Energy	-169.556398
Nuclear repulsion energy	70.508846

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3759	3603	30.10
2	A'	3425	3283	6.51
3	A'	3199	3066	12.66
4	A'	1739	1667	239.42
5	A'	1410	1351	1.64
6	A'	1366	1310	27.28
7	A'	1141	1094	228.46
8	A'	1102	1056	50.80
9	A'	584	559	34.96
10	A"	1077	1032	65.74
11	A"	848	813	43.85
12	A"	542	519	74.75

Atom	x (Å)	y (Å)
C1	0.000	0.440
O2	-1.105	-0.350
N3	1.230	0.121
H4	-0.301	1.494
H5	-0.815	-1.277
H6	1.347	-0.903

	C1	O2	N3	H4	H5	H6
C1		1.3586	1.2709	1.0960	1.8998	1.9015
O2	1.3586		2.3828	2.0115	0.9712	2.5136
N3	1.2709	2.3828		2.0564	2.4769	1.0305
H4	1.0960	2.0115	2.0564		2.8174	2.9082
H5	1.8998	0.9712	2.4769	2.8174		2.1932
H6	1.9015	2.5136	1.0305	2.9082	2.1932

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.114	C1	N3	H6	110.996
O2	C1	N3	129.937	O2	C1	H4	109.602
N3	C1	H4	120.460