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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	-169.415901
Energy at 298.15K	-169.419875
HF Energy	-168.916868
Nuclear repulsion energy	70.577963

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3940	3734	75.68
2	A'	3561	3376	1.73
3	A'	3105	2943	55.65
4	A'	1820	1726	165.46
5	A'	1461	1385	24.41
6	A'	1378	1307	156.54
7	A'	1229	1165	49.05
8	A'	1100	1043	181.77
9	A'	621	589	0.54
10	A"	1062	1007	5.59
11	A"	848	804	48.20
12	A"	355	336	71.76

Atom	x (Å)	y (Å)
C1	0.000	0.375
O2	-1.008	-0.532
N3	1.204	-0.025
H4	-0.332	1.430
H5	-1.841	-0.051
H6	1.811	0.801

	C1	O2	N3	H4	H5	H6
C1		1.3561	1.2684	1.1063	1.8894	1.8602
O2	1.3561		2.2697	2.0757	0.9617	3.1182
N3	1.2684	2.2697		2.1152	3.0450	1.0243
H4	1.1063	2.0757	2.1152		2.1146	2.2328
H5	1.8894	0.9617	3.0450	2.1146		3.7496
H6	1.8602	3.1182	1.0243	2.2328	3.7496

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: MP3/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	108.005	C1	N3	H6	107.977
O2	C1	N3	119.685	O2	C1	H4	114.528
N3	C1	H4	125.787

	hartrees
Energy at 0K	-169.420865
Energy at 298.15K	-169.424975
HF Energy	-168.922155
Nuclear repulsion energy	70.616081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3871	3669	32.89
2	A'	3475	3294	6.57
3	A'	3236	3067	12.99
4	A'	1798	1704	231.63
5	A'	1433	1358	5.27
6	A'	1404	1331	20.66
7	A'	1173	1112	223.67
8	A'	1131	1072	51.38
9	A'	596	565	38.64
10	A"	1103	1045	67.10
11	A"	866	821	43.19
12	A"	512	485	81.15

Atom	x (Å)	y (Å)
C1	0.000	0.442
O2	-1.103	-0.349
N3	1.228	0.117
H4	-0.294	1.500
H5	-0.807	-1.269
H6	1.325	-0.909

	C1	O2	N3	H4	H5	H6
C1		1.3573	1.2705	1.0973	1.8926	1.8927
O2	1.3573		2.3769	2.0178	0.9663	2.4915
N3	1.2705	2.3769		2.0563	2.4628	1.0306
H4	1.0973	2.0178	2.0563		2.8161	2.9023
H5	1.8926	0.9663	2.4628	2.8161		2.1628
H6	1.8927	2.4915	1.0306	2.9023	2.1628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	107.893	C1	N3	H6	110.240
O2	C1	N3	129.484	O2	C1	H4	110.135
N3	C1	H4	120.381