	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/6-311G*

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/6-311G*

	hartrees
Energy at 0K	-169.829663
Energy at 298.15K	-169.833694
HF Energy	-169.829663
Nuclear repulsion energy	71.029622

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3902	3902	62.87
2	A'	3572	3572	6.29
3	A'	3084	3084	60.56
4	A'	1815	1815	210.68
5	A'	1465	1465	17.06
6	A'	1364	1364	197.53
7	A'	1224	1224	50.02
8	A'	1082	1082	209.58
9	A'	631	631	1.23
10	A"	1072	1072	7.49
11	A"	847	847	71.32
12	A"	413	413	88.23

Unscaled Zero Point Vibrational Energy (zpe) 10236.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10236.0 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/6-311G*

A	B	C
2.66955	0.37200	0.32650

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

Geometric Data calculated at M06-2X/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.372
O2	-0.998	-0.536
N3	1.195	-0.008
H4	-0.343	1.414
H5	-1.850	-0.094
H6	1.815	0.796

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3497	1.2538	1.0969	1.9078	1.8636
O2	1.3497		2.2553	2.0573	0.9603	3.1125
N3	1.2538	2.2553		2.0949	3.0459	1.0159
H4	1.0969	2.0573	2.0949		2.1315	2.2447
H5	1.9078	0.9603	3.0459	2.1315		3.7713
H6	1.8636	3.1125	1.0159	2.2447	3.7713

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	110.224	C1	N3	H6	109.945
O2	C1	N3	120.011	O2	C1	H4	114.075
N3	C1	H4	125.915

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.123
2	O	-0.491
3	N	-0.508
4	H	0.178
5	H	0.408
6	H	0.290

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

	x	y	z	Total
	-2.128	3.453	0.000	4.056
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.679	1.251	0.000
y	1.251	-17.928	0.000
z	0.000	0.000	-18.843

Traceless
	x	y	z
x	4.706	1.251	0.000
y	1.251	-1.667	0.000
z	0.000	0.000	-3.039

Polar
3z²-r²	-6.078
x²-y²	4.249
xy	1.251
xz	0.000
yz	0.000

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

	x	y	z
x	4.769	0.004	0.000
y	0.004	2.831	0.000
z	0.000	0.000	1.698

<r²> (average value of r²) Å²

<r²>	41.071
(<r²>)^1/2	6.409

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at M06-2X/6-311G*

	hartrees
Energy at 0K	-169.841009
Energy at 298.15K	-169.845194
HF Energy	-169.841009
Nuclear repulsion energy	71.406627

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3791	3791	45.08
2	A'	3556	3556	7.33
3	A'	3180	3180	32.32
4	A'	1782	1782	297.78
5	A'	1433	1433	28.17
6	A'	1397	1397	1.83
7	A'	1230	1230	128.59
8	A'	1098	1098	178.86
9	A'	604	604	55.03
10	A"	1087	1087	0.00
11	A"	850	850	33.21
12	A"	640	640	224.06

Unscaled Zero Point Vibrational Energy (zpe) 10323.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10323.7 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/6-311G*

A	B	C
2.38665	0.38689	0.33292

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

Geometric Data calculated at M06-2X/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.416
O2	-1.106	-0.339
N3	1.152	-0.089
H4	-0.266	1.475
H5	-0.818	-1.263
H6	1.870	0.629

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3396	1.2583	1.0913	1.8681	1.8820
O2	1.3396		2.2722	1.9986	0.9679	3.1296
N3	1.2583	2.2722		2.1115	2.2936	1.0153
H4	1.0913	1.9986	2.1115		2.7927	2.2977
H5	1.8681	0.9679	2.2936	2.7927		3.2872
H6	1.8820	3.1296	1.0153	2.2977	3.2872

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	107.014	C1	N3	H6	111.293
O2	C1	N3	121.980	O2	C1	H4	110.193
N3	C1	H4	127.826

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.157
2	O	-0.514
3	N	-0.566
4	H	0.214
5	H	0.409
6	H	0.300

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

	x	y	z	Total
	0.208	1.053	0.000	1.074
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.697	3.446	0.000
y	3.446	-13.865	0.000
z	0.000	0.000	-18.835

Traceless
	x	y	z
x	-3.347	3.446	0.000
y	3.446	5.401	0.000
z	0.000	0.000	-2.053

Polar
3z²-r²	-4.107
x²-y²	-5.832
xy	3.446
xz	0.000
yz	0.000

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

	x	y	z
x	4.275	0.052	0.000
y	0.052	3.246	0.000
z	0.000	0.000	1.686

<r²> (average value of r²) Å²

<r²>	40.410
(<r²>)^1/2	6.357

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at M06-2X/6-311G*

	hartrees
Energy at 0K	-169.834825
Energy at 298.15K	-169.838932
HF Energy	-169.834825
Nuclear repulsion energy	70.990736

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3821	3821	26.97
2	A'	3474	3474	6.32
3	A'	3228	3228	13.13
4	A'	1788	1788	302.25
5	A'	1428	1428	1.47
6	A'	1372	1372	23.72
7	A'	1152	1152	295.03
8	A'	1100	1100	35.50
9	A'	607	607	40.84
10	A"	1102	1102	74.37
11	A"	870	870	70.10
12	A"	515	515	96.45

Unscaled Zero Point Vibrational Energy (zpe) 10227.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10227.7 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/6-311G*

A	B	C
2.25388	0.38043	0.32549

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

Geometric Data calculated at M06-2X/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.439
O2	-1.094	-0.354
N3	1.218	0.127
H4	-0.305	1.482
H5	-0.835	-1.284
H6	1.366	-0.885

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3512	1.2574	1.0872	1.9146	1.9025
O2	1.3512		2.3615	1.9989	0.9652	2.5170
N3	1.2574	2.3615		2.0390	2.4909	1.0223
H4	1.0872	1.9989	2.0390		2.8167	2.8978
H5	1.9146	0.9652	2.4909	2.8167		2.2373
H6	1.9025	2.5170	1.0223	2.8978	2.2373

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	110.374	C1	N3	H6	112.726
O2	C1	N3	129.683	O2	C1	H4	109.647
N3	C1	H4	120.670

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.150
2	O	-0.514
3	N	-0.537
4	H	0.242
5	H	0.393
6	H	0.267

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

	x	y	z	Total
	-0.905	-2.013	0.000	2.207
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.362	-1.994	0.000
y	-1.994	-12.804	0.000
z	0.000	0.000	-18.815

Traceless
	x	y	z
x	-7.553	-1.994	0.000
y	-1.994	8.285	0.000
z	0.000	0.000	-0.732

Polar
3z²-r²	-1.463
x²-y²	-10.558
xy	-1.994
xz	0.000
yz	0.000

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

	x	y	z
x	4.086	-0.174	0.000
y	-0.174	3.422	0.000
z	0.000	0.000	1.706

<r²> (average value of r²) Å²

<r²>	40.964
(<r²>)^1/2	6.400