	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: B97D3/TZVP

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 B97D3/TZVP

	hartrees
Energy at 0K	-169.842266
Energy at 298.15K	-169.846389
HF Energy	-169.842266
Nuclear repulsion energy	70.836255

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 B97D3/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3636	3583	30.02
2	A'	3451	3401	4.27
3	A'	3039	2996	41.83
4	A'	1676	1651	253.86
5	A'	1370	1350	15.76
6	A'	1346	1326	5.94
7	A'	1163	1147	86.45
8	A'	1035	1020	189.71
9	A'	577	568	46.70
10	A"	1019	1004	1.82
11	A"	805	793	30.07
12	A"	631	622	184.75

Unscaled Zero Point Vibrational Energy (zpe) 9873.2 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 9731.0 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 B97D3/TZVP

A	B	C
2.35713	0.38003	0.32726

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

Geometric Data calculated at B97D3/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.419
O2	-1.116	-0.344
N3	1.163	-0.087
H4	-0.275	1.480
H5	-0.815	-1.271
H6	1.879	0.639

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3525	1.2685	1.0961	1.8768	1.8921
O2	1.3525		2.2938	2.0091	0.9751	3.1528
N3	1.2685	2.2938		2.1274	2.3051	1.0198
H4	1.0961	2.0091	2.1274		2.8041	2.3131
H5	1.8768	0.9751	2.3051	2.8041		3.3024
H6	1.8921	3.1528	1.0198	2.3131	3.3024

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.346	C1	N3	H6	111.083
O2	C1	N3	122.095	O2	C1	H4	109.827
N3	C1	H4	128.078

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.024
2	O	-0.267
3	N	-0.310
4	H	0.088
5	H	0.278
6	H	0.187

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

	x	y	z	Total
	0.085	1.006	0.000	1.010
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.773	3.407	0.000
y	3.407	-14.307	0.000
z	0.000	0.000	-18.929

Traceless
	x	y	z
x	-3.155	3.407	0.000
y	3.407	5.044	0.000
z	0.000	0.000	-1.889

Polar
3z²-r²	-3.778
x²-y²	-5.466
xy	3.407
xz	0.000
yz	0.000

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

	x	y	z
x	4.949	0.051	0.000
y	0.051	3.790	0.000
z	0.000	0.000	2.236

<r²> (average value of r²) Å²

<r²>	41.018
(<r²>)^1/2	6.405

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-169.842266
Energy at 298.15K	-169.846387
HF Energy	-169.842266
Nuclear repulsion energy	70.836620

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 B97D3/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3642	3589	30.13
2	A'	3451	3401	4.28
3	A'	3042	2998	41.77
4	A'	1676	1652	253.60
5	A'	1370	1350	15.71
6	A'	1345	1326	5.88
7	A'	1162	1145	85.79
8	A'	1034	1019	190.58
9	A'	576	568	46.87
10	A"	1018	1003	1.75
11	A"	805	793	30.68
12	A"	627	618	184.27

Unscaled Zero Point Vibrational Energy (zpe) 9873.3 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 9731.2 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 B97D3/TZVP

A	B	C
2.35787	0.37997	0.32723

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

Geometric Data calculated at B97D3/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.419
O2	-1.116	-0.345
N3	1.163	-0.087
H4	-0.275	1.480
H5	-0.815	-1.271
H6	1.879	0.639

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3528	1.2683	1.0959	1.8768	1.8920
O2	1.3528		2.2940	2.0094	0.9746	3.1530
N3	1.2683	2.2940		2.1268	2.3054	1.0198
H4	1.0959	2.0094	2.1268		2.8039	2.3125
H5	1.8768	0.9746	2.3054	2.8039		3.3027
H6	1.8920	3.1530	1.0198	2.3125	3.3027

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.353	C1	N3	H6	111.093
O2	C1	N3	122.099	O2	C1	H4	109.846
N3	C1	H4	128.055

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.024
2	O	-0.267
3	N	-0.310
4	H	0.088
5	H	0.278
6	H	0.187

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

	x	y	z	Total
	0.087	1.007	0.000	1.011
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.775	3.406	0.000
y	3.406	-14.305	0.000
z	0.000	0.000	-18.928

Traceless
	x	y	z
x	-3.158	3.406	0.000
y	3.406	5.047	0.000
z	0.000	0.000	-1.889

Polar
3z²-r²	-3.777
x²-y²	-5.470
xy	3.406
xz	0.000
yz	0.000

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

	x	y	z
x	4.948	0.052	0.000
y	0.052	3.788	0.000
z	0.000	0.000	2.236

<r²> (average value of r²) Å²

<r²>	41.020
(<r²>)^1/2	6.405

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-169.836930
Energy at 298.15K	-169.840984
HF Energy	-169.836930
Nuclear repulsion energy	70.333001

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 B97D3/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3678	3625	19.63
2	A'	3363	3315	10.32
3	A'	3112	3068	14.46
4	A'	1675	1651	256.39
5	A'	1396	1376	0.14
6	A'	1302	1283	30.94
7	A'	1092	1076	209.75
8	A'	1029	1014	94.33
9	A'	572	564	33.32
10	A"	1046	1031	74.91
11	A"	819	807	45.32
12	A"	528	520	76.07

Unscaled Zero Point Vibrational Energy (zpe) 9805.3 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 9664.1 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 B97D3/TZVP

A	B	C
2.24938	0.37076	0.31829

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

Geometric Data calculated at B97D3/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.439
O2	-1.108	-0.365
N3	1.231	0.139
H4	-0.316	1.483
H5	-0.828	-1.295
H6	1.394	-0.874

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3687	1.2666	1.0908	1.9215	1.9152
O2	1.3687		2.3921	2.0104	0.9717	2.5534
N3	1.2666	2.3921		2.0487	2.5087	1.0263
H4	1.0908	2.0104	2.0487		2.8250	2.9121
H5	1.9215	0.9717	2.5087	2.8250		2.2615
H6	1.9152	2.5534	1.0263	2.9121	2.2615

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.202	C1	N3	H6	112.872
O2	C1	N3	130.348	O2	C1	H4	109.132
N3	C1	H4	120.521

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.002
2	O	-0.265
3	N	-0.261
4	H	0.119
5	H	0.256
6	H	0.149

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

	x	y	z	Total
	-0.905	-1.934	0.000	2.135
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.260	-2.086	0.000
y	-2.086	-13.300	0.000
z	0.000	0.000	-18.890

Traceless
	x	y	z
x	-7.165	-2.086	0.000
y	-2.086	7.776	0.000
z	0.000	0.000	-0.610

Polar
3z²-r²	-1.220
x²-y²	-9.961
xy	-2.086
xz	0.000
yz	0.000

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

	x	y	z
x	4.813	-0.051	0.000
y	-0.051	3.906	0.000
z	0.000	0.000	2.234

<r²> (average value of r²) Å²

<r²>	41.689
(<r²>)^1/2	6.457