	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	-169.781135
Energy at 298.15K	-169.785142
HF Energy	-169.781135
Nuclear repulsion energy	70.894421

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'	3853	3649	78.50
2	A'	3554	3366	4.60
3	A'	3100	2936	62.53
4	A'	1833	1736	208.99
5	A'	1466	1389	22.53
6	A'	1365	1293	191.93
7	A'	1229	1164	39.93
8	A'	1089	1031	202.75
9	A'	628	594	1.48
10	A"	1070	1013	8.18
11	A"	844	799	65.73
12	A"	400	379	79.39

Unscaled Zero Point Vibrational Energy (zpe) 10215.5 cm^-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 9674.0 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 M06-2X/6-31G*

A	B	C
2.64706	0.37131	0.32563

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	0.373
O2	-1.001	-0.533
N3	1.197	-0.015
H4	-0.340	1.418
H5	-1.852	-0.077
H6	1.819	0.791

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3503	1.2583	1.0981	1.9061	1.8667
O2	1.3503		2.2578	2.0599	0.9657	3.1155
N3	1.2583	2.2578		2.1007	3.0495	1.0186
H4	1.0981	2.0599	2.1007		2.1268	2.2479
H5	1.9061	0.9657	3.0495	2.1268		3.7727
H6	1.8667	3.1155	1.0186	2.2479	3.7727

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.660	C1	N3	H6	109.691
O2	C1	N3	119.846	O2	C1	H4	114.166
N3	C1	H4	125.988

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.251
2	O	-0.569
3	N	-0.556
4	H	0.135
5	H	0.429
6	H	0.311

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

	x	y	z	Total
	-2.077	3.314	0.000	3.911
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.554	1.243	0.000
y	1.243	-17.742	0.000
z	0.000	0.000	-18.570

Traceless
	x	y	z
x	4.602	1.243	0.000
y	1.243	-1.681	0.000
z	0.000	0.000	-2.921

Polar
3z²-r²	-5.843
x²-y²	4.189
xy	1.243
xz	0.000
yz	0.000

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

	x	y	z
x	4.721	0.027	0.000
y	0.027	2.790	0.000
z	0.000	0.000	1.447

<r²> (average value of r²) Å²

<r²>	41.030
(<r²>)^1/2	6.405

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

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

	hartrees
Energy at 0K	-169.791980
Energy at 298.15K	-169.796149
HF Energy	-169.791980
Nuclear repulsion energy	71.246267

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'	3748	3549	58.63
2	A'	3541	3353	5.99
3	A'	3192	3023	34.44
4	A'	1801	1705	282.01
5	A'	1441	1364	33.57
6	A'	1402	1328	2.23
7	A'	1225	1160	127.00
8	A'	1106	1048	161.73
9	A'	602	570	52.62
10	A"	1084	1027	0.11
11	A"	849	804	30.95
12	A"	632	598	210.63

Unscaled Zero Point Vibrational Energy (zpe) 10310.3 cm^-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 9763.9 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
2.37221	0.38555	0.33165

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	0.417
O2	-1.110	-0.336
N3	1.154	-0.094
H4	-0.263	1.478
H5	-0.809	-1.262
H6	1.872	0.629

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3416	1.2626	1.0926	1.8645	1.8836
O2	1.3416		2.2775	2.0019	0.9739	3.1340
N3	1.2626	2.2775		2.1163	2.2852	1.0181
H4	1.0926	2.0019	2.1163		2.7941	2.2971
H5	1.8645	0.9739	2.2852	2.7941		3.2809
H6	1.8836	3.1340	1.0181	2.2971	3.2809

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.179	C1	N3	H6	110.900
O2	C1	N3	121.954	O2	C1	H4	110.244
N3	C1	H4	127.802

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.278
2	O	-0.586
3	N	-0.608
4	H	0.166
5	H	0.433
6	H	0.317

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

	x	y	z	Total
	0.157	1.013	0.000	1.026
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.325	3.341	0.000
y	3.341	-13.842	0.000
z	0.000	0.000	-18.569

Traceless
	x	y	z
x	-3.119	3.341	0.000
y	3.341	5.104	0.000
z	0.000	0.000	-1.985

Polar
3z²-r²	-3.970
x²-y²	-5.483
xy	3.341
xz	0.000
yz	0.000

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

	x	y	z
x	4.226	0.073	0.000
y	0.073	3.174	0.000
z	0.000	0.000	1.442

<r²> (average value of r²) Å²

<r²>	40.369
(<r²>)^1/2	6.354

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

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

	hartrees
Energy at 0K	-169.786140
Energy at 298.15K	-169.790236
HF Energy	-169.786140
Nuclear repulsion energy	70.843890

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'	3791	3590	32.47
2	A'	3452	3269	5.34
3	A'	3249	3077	14.35
4	A'	1806	1710	281.73
5	A'	1428	1352	1.74
6	A'	1385	1312	21.00
7	A'	1157	1096	264.88
8	A'	1110	1051	53.16
9	A'	606	573	39.62
10	A"	1101	1042	62.23
11	A"	862	816	71.32
12	A"	515	487	91.20

Unscaled Zero Point Vibrational Energy (zpe) 10229.6 cm^-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 9687.4 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
2.24595	0.37898	0.32426

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	0.439
O2	-1.098	-0.351
N3	1.221	0.123
H4	-0.300	1.486
H5	-0.827	-1.283
H6	1.360	-0.892

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3527	1.2617	1.0884	1.9103	1.9031
O2	1.3527		2.3674	2.0026	0.9707	2.5166
N3	1.2617	2.3674		2.0419	2.4843	1.0249
H4	1.0884	2.0026	2.0419		2.8183	2.8996
H5	1.9103	0.9707	2.4843	2.8183		2.2209
H6	1.9031	2.5166	1.0249	2.8996	2.2209

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.509	C1	N3	H6	112.257
O2	C1	N3	129.753	O2	C1	H4	109.767
N3	C1	H4	120.480

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.251
2	O	-0.580
3	N	-0.565
4	H	0.191
5	H	0.417
6	H	0.287

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

	x	y	z	Total
	-0.945	-1.958	0.000	2.174
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.887	-1.920	0.000
y	-1.920	-12.792	0.000
z	0.000	0.000	-18.569

Traceless
	x	y	z
x	-7.207	-1.920	0.000
y	-1.920	7.936	0.000
z	0.000	0.000	-0.729

Polar
3z²-r²	-1.458
x²-y²	-10.096
xy	-1.920
xz	0.000
yz	0.000

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

	x	y	z
x	3.990	-0.222	0.000
y	-0.222	3.405	0.000
z	0.000	0.000	1.461

<r²> (average value of r²) Å²

<r²>	40.902
(<r²>)^1/2	6.395