	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-pVTZ

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-pVTZ

	hartrees
Energy at 0K	-169.864306
Energy at 298.15K	-169.868334
HF Energy	-169.864306
Nuclear repulsion energy	71.096699

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3915	3739	100.03
2	A'	3565	3405	15.89
3	A'	3085	2946	49.91
4	A'	1801	1720	220.14
5	A'	1433	1368	17.78
6	A'	1340	1280	182.32
7	A'	1205	1151	31.14
8	A'	1072	1024	209.74
9	A'	627	599	1.32
10	A"	1063	1015	4.04
11	A"	840	803	60.88
12	A"	412	394	70.97

Unscaled Zero Point Vibrational Energy (zpe) 10179.3 cm^-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 9722.2 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/cc-pVTZ

A	B	C
2.67687	0.37256	0.32704

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.372
O2	-0.998	-0.536
N3	1.193	-0.008
H4	-0.341	1.411
H5	-1.847	-0.091
H6	1.814	0.794

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3491	1.2524	1.0936	1.9045	1.8629
O2	1.3491		2.2537	2.0554	0.9595	3.1108
N3	1.2524	2.2537		2.0898	3.0419	1.0145
H4	1.0936	2.0554	2.0898		2.1277	2.2416
H5	1.9045	0.9595	3.0419	2.1277		3.7672
H6	1.8629	3.1108	1.0145	2.2416	3.7672

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	110.021	C1	N3	H6	110.084
O2	C1	N3	120.019	O2	C1	H4	114.174
N3	C1	H4	125.807

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.110
2	O	-0.261
3	N	-0.303
4	H	0.053
5	H	0.240
6	H	0.161

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

	x	y	z	Total
	-2.078	3.174	0.000	3.793
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.005	1.196	0.000
y	1.196	-17.842	0.000
z	0.000	0.000	-18.830

Traceless
	x	y	z
x	4.331	1.196	0.000
y	1.196	-1.424	0.000
z	0.000	0.000	-2.906

Polar
3z²-r²	-5.813
x²-y²	3.837
xy	1.196
xz	0.000
yz	0.000

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

	x	y	z
x	5.022	0.018	0.000
y	0.018	3.256	0.000
z	0.000	0.000	2.221

<r²> (average value of r²) Å²

<r²>	41.064
(<r²>)^1/2	6.408

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at M06-2X/cc-pVTZ

	hartrees
Energy at 0K	-169.873565
Energy at 298.15K	-169.877732
HF Energy	-169.873565
Nuclear repulsion energy	71.438063

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3805	3634	69.68
2	A'	3548	3388	16.49
3	A'	3164	3022	26.13
4	A'	1770	1691	291.52
5	A'	1416	1353	25.42
6	A'	1382	1320	2.56
7	A'	1205	1151	117.28
8	A'	1090	1041	175.00
9	A'	605	578	48.88
10	A"	1081	1032	0.04
11	A"	843	805	33.04
12	A"	604	577	177.07

Unscaled Zero Point Vibrational Energy (zpe) 10255.7 cm^-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 9795.2 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/cc-pVTZ

A	B	C
2.39682	0.38668	0.33296

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.415
O2	-1.107	-0.342
N3	1.152	-0.086
H4	-0.260	1.473
H5	-0.816	-1.264
H6	1.864	0.636

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3406	1.2564	1.0890	1.8667	1.8772
O2	1.3406		2.2732	2.0021	0.9672	3.1275
N3	1.2564	2.2732		2.1031	2.2935	1.0141
H4	1.0890	2.0021	2.1031		2.7924	2.2827
H5	1.8667	0.9672	2.2935	2.7924		3.2851
H6	1.8772	3.1275	1.0141	2.2827	3.2851

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.854	C1	N3	H6	111.087
O2	C1	N3	122.134	O2	C1	H4	110.558
N3	C1	H4	127.308

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.130
2	O	-0.306
3	N	-0.345
4	H	0.093
5	H	0.259
6	H	0.169

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

	x	y	z	Total
	0.037	1.024	0.000	1.024
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.561	3.198	0.000
y	3.198	-14.077	0.000
z	0.000	0.000	-18.844

Traceless
	x	y	z
x	-3.100	3.198	0.000
y	3.198	5.125	0.000
z	0.000	0.000	-2.024

Polar
3z²-r²	-4.049
x²-y²	-5.484
xy	3.198
xz	0.000
yz	0.000

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

	x	y	z
x	4.595	0.063	0.000
y	0.063	3.581	0.000
z	0.000	0.000	2.226

<r²> (average value of r²) Å²

<r²>	40.413
(<r²>)^1/2	6.357

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at M06-2X/cc-pVTZ

	hartrees
Energy at 0K	-169.867978
Energy at 298.15K	-169.872068
HF Energy	-169.867978
Nuclear repulsion energy	71.099863

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3841	3669	49.93
2	A'	3471	3315	6.87
3	A'	3205	3062	10.74
4	A'	1778	1698	291.39
5	A'	1413	1350	2.96
6	A'	1361	1300	29.37
7	A'	1138	1087	275.59
8	A'	1094	1045	36.35
9	A'	607	580	34.88
10	A"	1094	1045	58.24
11	A"	868	829	64.65
12	A"	487	465	76.33

Unscaled Zero Point Vibrational Energy (zpe) 10178.6 cm^-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 9721.6 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-pVTZ

A	B	C
2.24243	0.38276	0.32695

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.442
O2	-1.092	-0.354
N3	1.215	0.124
H4	-0.301	1.485
H5	-0.821	-1.279
H6	1.355	-0.887

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3510	1.2555	1.0858	1.9065	1.8978
O2	1.3510		2.3554	2.0016	0.9642	2.5042
N3	1.2555	2.3554		2.0373	2.4718	1.0205
H4	1.0858	2.0016	2.0373		2.8125	2.8929
H5	1.9065	0.9642	2.4718	2.8125		2.2105
H6	1.8978	2.5042	1.0205	2.8929	2.2105

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.733	C1	N3	H6	112.575
O2	C1	N3	129.250	O2	C1	H4	109.978
N3	C1	H4	120.772

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.138
2	O	-0.308
3	N	-0.359
4	H	0.141
5	H	0.241
6	H	0.148

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

	x	y	z	Total
	-0.970	-1.765	0.000	2.014
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.948	-1.943	0.000
y	-1.943	-13.041	0.000
z	0.000	0.000	-18.801

Traceless
	x	y	z
x	-7.026	-1.943	0.000
y	-1.943	7.833	0.000
z	0.000	0.000	-0.807

Polar
3z²-r²	-1.614
x²-y²	-9.906
xy	-1.943
xz	0.000
yz	0.000

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

	x	y	z
x	4.406	-0.141	0.000
y	-0.141	3.734	0.000
z	0.000	0.000	2.245

<r²> (average value of r²) Å²

<r²>	40.779
(<r²>)^1/2	6.386