	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/cc-pVDZ

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/cc-pVDZ

	hartrees
Energy at 0K	-169.806233
Energy at 298.15K	-169.810252
HF Energy	-169.806233
Nuclear repulsion energy	70.842019

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3887	3887	94.16
2	A'	3541	3541	7.99
3	A'	3075	3075	60.50
4	A'	1823	1823	208.57
5	A'	1436	1436	28.97
6	A'	1353	1353	172.63
7	A'	1214	1214	32.80
8	A'	1088	1088	191.59
9	A'	628	628	0.92
10	A"	1062	1062	4.41
11	A"	839	839	55.36
12	A"	401	401	70.16

Unscaled Zero Point Vibrational Energy (zpe) 10173.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10173.9 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/cc-pVDZ

A	B	C
2.62354	0.37163	0.32552

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

Geometric Data calculated at M06-2X/cc-pVDZ

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	-0.018
H4	-0.340	1.425
H5	-1.846	-0.069
H6	1.814	0.798

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3507	1.2596	1.1049	1.8988	1.8633
O2	1.3507		2.2579	2.0667	0.9644	3.1142
N3	1.2596	2.2579		2.1084	3.0441	1.0228
H4	1.1049	2.0667	2.1084		2.1215	2.2439
H5	1.8988	0.9644	3.0441	2.1215		3.7620
H6	1.8633	3.1142	1.0228	2.2439	3.7620

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.056	C1	N3	H6	109.000
O2	C1	N3	119.714	O2	C1	H4	114.246
N3	C1	H4	126.040

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.105
2	O	-0.184
3	N	-0.197
4	H	0.011
5	H	0.163
6	H	0.102

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

	x	y	z	Total
	-1.995	3.108	0.000	3.693
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.715	1.116	0.000
y	1.116	-17.588	0.000
z	0.000	0.000	-18.410

Traceless
	x	y	z
x	4.285	1.116	0.000
y	1.116	-1.526	0.000
z	0.000	0.000	-2.759

Polar
3z²-r²	-5.518
x²-y²	3.873
xy	1.116
xz	0.000
yz	0.000

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

	x	y	z
x	4.673	0.022	0.000
y	0.022	2.816	0.000
z	0.000	0.000	1.591

<r²> (average value of r²) Å²

<r²>	41.003
(<r²>)^1/2	6.403

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at M06-2X/cc-pVDZ

	hartrees
Energy at 0K	-169.816294
Energy at 298.15K	-169.820473
HF Energy	-169.816294
Nuclear repulsion energy	71.192163

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3769	3769	64.67
2	A'	3513	3513	9.48
3	A'	3163	3163	32.49
4	A'	1795	1795	276.88
5	A'	1417	1417	30.29
6	A'	1387	1387	0.13
7	A'	1213	1213	118.31
8	A'	1102	1102	157.63
9	A'	599	599	48.84
10	A"	1074	1074	0.10
11	A"	841	841	26.62
12	A"	634	634	178.26

Unscaled Zero Point Vibrational Energy (zpe) 10252.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10252.8 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/cc-pVDZ

A	B	C
2.36149	0.38547	0.33138

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

Geometric Data calculated at M06-2X/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.417
O2	-1.110	-0.337
N3	1.155	-0.095
H4	-0.266	1.484
H5	-0.805	-1.261
H6	1.866	0.640

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3419	1.2635	1.0999	1.8604	1.8792
O2	1.3419		2.2785	2.0073	0.9728	3.1325
N3	1.2635	2.2785		2.1242	2.2807	1.0226
H4	1.0999	2.0073	2.1242		2.7971	2.2924
H5	1.8604	0.9728	2.2807	2.7971		3.2783
H6	1.8792	3.1325	1.0226	2.2924	3.2783

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.876	C1	N3	H6	110.128
O2	C1	N3	121.948	O2	C1	H4	110.183
N3	C1	H4	127.868

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.135
2	O	-0.207
3	N	-0.241
4	H	0.036
5	H	0.172
6	H	0.106

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

	x	y	z	Total
	0.095	0.945	0.000	0.950
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.154	3.078	0.000
y	3.078	-13.912	0.000
z	0.000	0.000	-18.409

Traceless
	x	y	z
x	-2.993	3.078	0.000
y	3.078	4.870	0.000
z	0.000	0.000	-1.877

Polar
3z²-r²	-3.753
x²-y²	-5.242
xy	3.078
xz	0.000
yz	0.000

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

	x	y	z
x	4.192	0.092	0.000
y	0.092	3.225	0.000
z	0.000	0.000	1.590

<r²> (average value of r²) Å²

<r²>	40.336
(<r²>)^1/2	6.351

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at M06-2X/cc-pVDZ

	hartrees
Energy at 0K	-169.811329
Energy at 298.15K	-169.815453
HF Energy	-169.811329
Nuclear repulsion energy	70.869130

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3813	3813	42.02
2	A'	3434	3434	3.82
3	A'	3217	3217	12.66
4	A'	1805	1805	276.77
5	A'	1406	1406	3.39
6	A'	1379	1379	24.76
7	A'	1159	1159	253.91
8	A'	1125	1125	28.77
9	A'	604	604	36.76
10	A"	1087	1087	62.12
11	A"	860	860	55.95
12	A"	534	534	77.74

Unscaled Zero Point Vibrational Energy (zpe) 10211.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10211.7 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/cc-pVDZ

A	B	C
2.22555	0.38093	0.32526

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

Geometric Data calculated at M06-2X/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.441
O2	-1.096	-0.349
N3	1.221	0.119
H4	-0.300	1.496
H5	-0.812	-1.276
H6	1.334	-0.904

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3514	1.2626	1.0963	1.8997	1.8945
O2	1.3514		2.3638	2.0094	0.9697	2.4924
N3	1.2626	2.3638		2.0513	2.4654	1.0295
H4	1.0963	2.0094	2.0513		2.8188	2.9032
H5	1.8997	0.9697	2.4654	2.8188		2.1775
H6	1.8945	2.4924	1.0295	2.9032	2.1775

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.743	C1	N3	H6	111.081
O2	C1	N3	129.420	O2	C1	H4	109.918
N3	C1	H4	120.663

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.128
2	O	-0.204
3	N	-0.224
4	H	0.062
5	H	0.157
6	H	0.082

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

	x	y	z	Total
	-0.940	-1.794	0.000	2.025
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.543	-1.788	0.000
y	-1.788	-12.900	0.000
z	0.000	0.000	-18.393

Traceless
	x	y	z
x	-6.896	-1.788	0.000
y	-1.788	7.568	0.000
z	0.000	0.000	-0.671

Polar
3z²-r²	-1.343
x²-y²	-9.643
xy	-1.788
xz	0.000
yz	0.000

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

	x	y	z
x	3.930	-0.227	0.000
y	-0.227	3.445	0.000
z	0.000	0.000	1.613

<r²> (average value of r²) Å²

<r²>	40.707
(<r²>)^1/2	6.380