	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: LSDA/6-31G*

19 10 17 12 22

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS H all up	¹A^'
1	2	yes	CS OH down	¹A^'
1	3	no	CS CH up	¹A^'

Conformer 1 (CS H all up)

Jump to S1C2 S1C3

Energy calculated at LSDA/6-31G*

	hartrees
Energy at 0K	-168.977965
Energy at 298.15K	-168.981940
HF Energy	-168.977965
Nuclear repulsion energy	70.804441

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at LSDA/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3696	3627	53.27
2	A'	3459	3394	5.23
3	A'	2934	2879	79.37
4	A'	1783	1750	187.51
5	A'	1401	1375	16.51
6	A'	1314	1289	165.86
7	A'	1178	1156	37.16
8	A'	1045	1025	226.36
9	A'	613	601	2.48
10	A"	999	980	4.86
11	A"	809	794	76.35
12	A"	419	411	66.06

Unscaled Zero Point Vibrational Energy (zpe) 9824.3 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 9640.6 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at LSDA/6-31G*

A	B	C
2.61278	0.37255	0.32606

See section I.F.4 to change rotational constant units

Geometric Data calculated at LSDA/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.373
O2	-1.002	-0.522
N3	1.196	-0.031
H4	-0.341	1.432
H5	-1.854	-0.043
H6	1.840	0.769

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3438	1.2625	1.1128	1.8996	1.8821
O2	1.3438		2.2527	2.0630	0.9769	3.1218
N3	1.2625	2.2527		2.1222	3.0498	1.0269
H4	1.1128	2.0630	2.1222		2.1124	2.2796
H5	1.8996	0.9769	3.0498	2.1124		3.7817
H6	1.8821	3.1218	1.0269	2.2796	3.7817

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.853	C1	N3	H6	110.168
O2	C1	N3	119.587	O2	C1	H4	113.905
N3	C1	H4	126.509

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.144
2	O	-0.485
3	N	-0.518
4	H	0.130
5	H	0.420
6	H	0.309

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-2.084	3.090	0.000	3.727
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.233	1.318	0.000
y	1.318	-17.828	0.000
z	0.000	0.000	-18.597

Traceless
	x	y	z
x	4.980	1.318	0.000
y	1.318	-1.913	0.000
z	0.000	0.000	-3.067

Polar
3z²-r²	-6.133
x²-y²	4.595
xy	1.318
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.986	0.008	0.000
y	0.008	2.973	0.000
z	0.000	0.000	1.475

<r²> (average value of r²) Å²

<r²>	40.996
(<r²>)^1/2	6.403

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at LSDA/6-31G*

	hartrees
Energy at 0K	-168.989270
Energy at 298.15K	-168.993401
HF Energy	-168.989270
Nuclear repulsion energy	71.201339

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at LSDA/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3542	3476	29.75
2	A'	3456	3392	4.58
3	A'	3043	2986	36.51
4	A'	1749	1716	235.67
5	A'	1376	1350	25.86
6	A'	1349	1324	0.61
7	A'	1176	1154	142.69
8	A'	1059	1039	126.85
9	A'	571	561	58.41
10	A"	1008	989	0.98
11	A"	812	797	14.97
12	A"	672	659	209.38

Unscaled Zero Point Vibrational Energy (zpe) 9906.3 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 9721.1 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at LSDA/6-31G*

A	B	C
2.33481	0.38827	0.33291

See section I.F.4 to change rotational constant units

Geometric Data calculated at LSDA/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.419
O2	-1.111	-0.318
N3	1.149	-0.115
H4	-0.259	1.494
H5	-0.790	-1.253
H6	1.893	0.593

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3339	1.2676	1.1052	1.8495	1.9012
O2	1.3339		2.2699	2.0027	0.9883	3.1399
N3	1.2676	2.2699		2.1381	2.2487	1.0270
H4	1.1052	2.0027	2.1381		2.7977	2.3329
H5	1.8495	0.9883	2.2487	2.7977		3.2571
H6	1.9012	3.1399	1.0270	2.3329	3.2571

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	104.602	C1	N3	H6	111.475
O2	C1	N3	121.496	O2	C1	H4	110.029
N3	C1	H4	128.475

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.170
2	O	-0.496
3	N	-0.566
4	H	0.165
5	H	0.414
6	H	0.313

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.135	0.872	0.000	0.882
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.850	3.337	0.000
y	3.337	-14.116	0.000
z	0.000	0.000	-18.597

Traceless
	x	y	z
x	-2.493	3.337	0.000
y	3.337	4.607	0.000
z	0.000	0.000	-2.114

Polar
3z²-r²	-4.228
x²-y²	-4.734
xy	3.337
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.389	0.147	0.000
y	0.147	3.440	0.000
z	0.000	0.000	1.471

<r²> (average value of r²) Å²

<r²>	40.252
(<r²>)^1/2	6.344

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at LSDA/6-31G*

	hartrees
Energy at 0K	-168.982976
Energy at 298.15K	-168.987048
HF Energy	-168.982976
Nuclear repulsion energy	70.682967

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at LSDA/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3596	3529	13.83
2	A'	3347	3285	7.75
3	A'	3109	3051	10.42
4	A'	1751	1718	247.00
5	A'	1364	1339	0.19
6	A'	1324	1300	22.03
7	A'	1118	1097	169.03
8	A'	1054	1035	136.31
9	A'	577	566	37.44
10	A"	1030	1011	73.13
11	A"	824	809	55.27
12	A"	565	554	75.19

Unscaled Zero Point Vibrational Energy (zpe) 9830.0 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 9646.1 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at LSDA/6-31G*

A	B	C
2.24972	0.37731	0.32312

See section I.F.4 to change rotational constant units

Geometric Data calculated at LSDA/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.433
O2	-1.104	-0.339
N3	1.226	0.115
H4	-0.296	1.493
H5	-0.824	-1.282
H6	1.370	-0.909

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3466	1.2660	1.1006	1.9025	1.9185
O2	1.3466		2.3729	2.0018	0.9838	2.5391
N3	1.2660	2.3729		2.0526	2.4803	1.0351
H4	1.1006	2.0018	2.0526		2.8246	2.9240
H5	1.9025	0.9838	2.4803	2.8246		2.2257
H6	1.9185	2.5391	1.0351	2.9240	2.2257

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.444	C1	N3	H6	112.584
O2	C1	N3	130.506	O2	C1	H4	109.357
N3	C1	H4	120.137

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.127
2	O	-0.488
3	N	-0.511
4	H	0.191
5	H	0.401
6	H	0.281

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-1.005	-2.044	0.000	2.278
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.511	-1.752	0.000
y	-1.752	-12.894	0.000
z	0.000	0.000	-18.606

Traceless
	x	y	z
x	-6.761	-1.752	0.000
y	-1.752	7.665	0.000
z	0.000	0.000	-0.904

Polar
3z²-r²	-1.807
x²-y²	-9.617
xy	-1.752
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.140	-0.147	0.000
y	-0.147	3.675	0.000
z	0.000	0.000	1.492

<r²> (average value of r²) Å²

<r²>	40.981
(<r²>)^1/2	6.402