	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: M06-2X/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 M06-2X/6-31G

	hartrees
Energy at 0K	-169.715942
Energy at 298.15K	-169.719970
HF Energy	-169.715942
Nuclear repulsion energy	70.178249

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 M06-2X/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3755	3755	56.07
2	A'	3521	3521	9.85
3	A'	3103	3103	51.24
4	A'	1817	1817	177.38
5	A'	1459	1459	10.21
6	A'	1296	1296	173.14
7	A'	1190	1190	30.02
8	A'	1024	1024	285.27
9	A'	630	630	2.66
10	A"	1097	1097	7.25
11	A"	857	857	90.94
12	A"	425	425	117.43

Unscaled Zero Point Vibrational Energy (zpe) 10086.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10086.2 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 M06-2X/6-31G

A	B	C
2.61860	0.36264	0.31853

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

Geometric Data calculated at M06-2X/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.389
O2	-1.008	-0.544
N3	1.202	-0.001
H4	-0.346	1.426
H5	-1.894	-0.144
H6	1.891	0.752

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3735	1.2636	1.0939	1.9672	1.9257
O2	1.3735		2.2758	2.0787	0.9721	3.1758
N3	1.2636	2.2758		2.1059	3.0990	1.0209
H4	1.0939	2.0787	2.1059		2.2045	2.3367
H5	1.9672	0.9721	3.0990	2.2045		3.8894
H6	1.9257	3.1758	1.0209	2.3367	3.8894

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	112.882	C1	N3	H6	114.480
O2	C1	N3	119.245	O2	C1	H4	114.328
N3	C1	H4	126.427

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.201
2	O	-0.569
3	N	-0.455
4	H	0.146
5	H	0.395
6	H	0.283

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

	x	y	z	Total
	-1.904	3.889	0.000	4.330
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-12.870	1.512	0.000
y	1.512	-18.528	0.000
z	0.000	0.000	-18.736

Traceless
	x	y	z
x	5.762	1.512	0.000
y	1.512	-2.725	0.000
z	0.000	0.000	-3.037

Polar
3z²-r²	-6.073
x²-y²	5.658
xy	1.512
xz	0.000
yz	0.000

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

	x	y	z
x	4.912	0.027	0.000
y	0.027	2.662	0.000
z	0.000	0.000	1.168

<r²> (average value of r²) Å²

<r²>	41.860
(<r²>)^1/2	6.470

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at M06-2X/6-31G

	hartrees
Energy at 0K	-169.728801
Energy at 298.15K	-169.732966
HF Energy	-169.728801
Nuclear repulsion energy	70.508449

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 M06-2X/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3691	3691	43.10
2	A'	3544	3544	10.46
3	A'	3219	3219	23.26
4	A'	1769	1769	221.92
5	A'	1423	1423	25.57
6	A'	1388	1388	17.93
7	A'	1178	1178	131.03
8	A'	1040	1040	200.56
9	A'	587	587	59.33
10	A"	1104	1104	0.00
11	A"	857	857	66.48
12	A"	645	645	279.02

Unscaled Zero Point Vibrational Energy (zpe) 10221.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10221.9 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 M06-2X/6-31G

A	B	C
2.33131	0.37652	0.32417

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

Geometric Data calculated at M06-2X/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.431
O2	-1.116	-0.353
N3	1.163	-0.076
H4	-0.284	1.480
H5	-0.865	-1.300
H6	1.937	0.588

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3639	1.2684	1.0869	1.9345	1.9428
O2	1.3639		2.2956	2.0134	0.9793	3.1942
N3	1.2684	2.2956		2.1245	2.3681	1.0192
H4	1.0869	2.0134	2.1245		2.8398	2.3930
H5	1.9345	0.9793	2.3681	2.8398		3.3775
H6	1.9428	3.1942	1.0192	2.3930	3.3775

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	110.219	C1	N3	H6	115.839
O2	C1	N3	121.354	O2	C1	H4	109.963
N3	C1	H4	128.683

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.231
2	O	-0.590
3	N	-0.519
4	H	0.183
5	H	0.404
6	H	0.292

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

	x	y	z	Total
	0.665	1.143	0.000	1.322
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.753	3.811	0.000
y	3.811	-13.834	0.000
z	0.000	0.000	-18.735

Traceless
	x	y	z
x	-3.469	3.811	0.000
y	3.811	5.410	0.000
z	0.000	0.000	-1.941

Polar
3z²-r²	-3.882
x²-y²	-5.919
xy	3.811
xz	0.000
yz	0.000

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

	x	y	z
x	4.301	0.090	0.000
y	0.090	3.072	0.000
z	0.000	0.000	1.160

<r²> (average value of r²) Å²

<r²>	41.276
(<r²>)^1/2	6.425

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at M06-2X/6-31G

	hartrees
Energy at 0K	-169.722327
Energy at 298.15K	-169.726392
HF Energy	-169.722327
Nuclear repulsion energy	69.914396

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 M06-2X/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3706	3706	22.28
2	A'	3469	3469	9.45
3	A'	3285	3285	7.45
4	A'	1762	1762	217.25
5	A'	1431	1431	0.06
6	A'	1314	1314	19.32
7	A'	1091	1091	321.27
8	A'	1063	1063	80.77
9	A'	584	584	38.34
10	A"	1113	1113	98.86
11	A"	881	881	71.65
12	A"	497	497	151.30

Unscaled Zero Point Vibrational Energy (zpe) 10098.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10098.2 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 M06-2X/6-31G

A	B	C
2.21848	0.36586	0.31407

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

Geometric Data calculated at M06-2X/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.446
O2	-1.110	-0.374
N3	1.232	0.145
H4	-0.318	1.480
H5	-0.898	-1.328
H6	1.472	-0.853

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3801	1.2682	1.0816	1.9884	1.9637
O2	1.3801		2.3984	2.0159	0.9768	2.6262
N3	1.2682	2.3984		2.0460	2.5894	1.0264
H4	1.0816	2.0159	2.0460		2.8669	2.9411
H5	1.9884	0.9768	2.5894	2.8669		2.4176
H6	1.9637	2.6262	1.0264	2.9411	2.4176

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	113.965	C1	N3	H6	117.311
O2	C1	N3	129.770	O2	C1	H4	109.354
N3	C1	H4	120.876

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.208
2	O	-0.589
3	N	-0.480
4	H	0.207
5	H	0.386
6	H	0.268

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

	x	y	z	Total
	-0.539	-2.336	0.000	2.398
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.770	-2.358	0.000
y	-2.358	-12.788	0.000
z	0.000	0.000	-18.747

Traceless
	x	y	z
x	-8.002	-2.358	0.000
y	-2.358	8.470	0.000
z	0.000	0.000	-0.468

Polar
3z²-r²	-0.937
x²-y²	-10.981
xy	-2.358
xz	0.000
yz	0.000

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

	x	y	z
x	4.102	-0.179	0.000
y	-0.179	3.291	0.000
z	0.000	0.000	1.211

<r²> (average value of r²) Å²

<r²>	42.207
(<r²>)^1/2	6.497