	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	-169.841327
Energy at 298.15K	-169.845349
HF Energy	-169.841327
Nuclear repulsion energy	71.046131

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'	3940	3940	93.90
2	A'	3576	3576	12.61
3	A'	3074	3074	52.94
4	A'	1810	1810	213.37
5	A'	1451	1451	15.67
6	A'	1351	1351	185.47
7	A'	1213	1213	40.09
8	A'	1079	1079	208.22
9	A'	630	630	1.05
10	A"	1072	1072	4.71
11	A"	845	845	62.84
12	A"	401	401	76.66

Unscaled Zero Point Vibrational Energy (zpe) 10221.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10221.0 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
2.66295	0.37241	0.32672

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	1.194	-0.010
H4	-0.342	1.414
H5	-1.845	-0.085
H6	1.812	0.797

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3499	1.2540	1.0963	1.9004	1.8611
O2	1.3499		2.2550	2.0578	0.9591	3.1105
N3	1.2540	2.2550		2.0945	3.0398	1.0159
H4	1.0963	2.0578	2.0945		2.1224	2.2406
H5	1.9004	0.9591	3.0398	2.1224		3.7614
H6	1.8611	3.1105	1.0159	2.2406	3.7614

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.613	C1	N3	H6	109.701
O2	C1	N3	119.944	O2	C1	H4	114.140
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	0.166
2	O	-0.322
3	N	-0.385
4	H	0.091
5	H	0.262
6	H	0.188

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

	x	y	z	Total
	-2.058	3.313	0.000	3.900
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.910	1.194	0.000
y	1.194	-17.784	0.000
z	0.000	0.000	-18.690

Traceless
	x	y	z
x	4.326	1.194	0.000
y	1.194	-1.483	0.000
z	0.000	0.000	-2.843

Polar
3z²-r²	-5.686
x²-y²	3.873
xy	1.194
xz	0.000
yz	0.000

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

	x	y	z
x	4.811	0.004	0.000
y	0.004	2.888	0.000
z	0.000	0.000	1.788

<r²> (average value of r²) Å²

<r²>	41.025
(<r²>)^1/2	6.405

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

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

	hartrees
Energy at 0K	-169.851857
Energy at 298.15K	-169.856036
HF Energy	-169.851857
Nuclear repulsion energy	71.405858

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'	3822	3822	64.73
2	A'	3559	3559	13.67
3	A'	3162	3162	28.12
4	A'	1779	1779	286.31
5	A'	1425	1425	25.21
6	A'	1391	1391	1.84
7	A'	1218	1218	122.85
8	A'	1093	1093	176.54
9	A'	606	606	51.55
10	A"	1085	1085	0.05
11	A"	845	845	31.97
12	A"	623	623	196.13

Unscaled Zero Point Vibrational Energy (zpe) 10304.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10304.1 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
2.38765	0.38676	0.33285

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	-1.107	-0.340
N3	1.152	-0.089
H4	-0.264	1.475
H5	-0.810	-1.260
H6	1.865	0.634

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3407	1.2581	1.0912	1.8618	1.8780
O2	1.3407		2.2735	2.0010	0.9669	3.1280
N3	1.2581	2.2735		2.1099	2.2856	1.0154
H4	1.0912	2.0010	2.1099		2.7889	2.2894
H5	1.8618	0.9669	2.2856	2.7889		3.2783
H6	1.8780	3.1280	1.0154	2.2894	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	106.445	C1	N3	H6	110.934
O2	C1	N3	122.012	O2	C1	H4	110.312
N3	C1	H4	127.675

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.199
2	O	-0.344
3	N	-0.440
4	H	0.120
5	H	0.267
6	H	0.198

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

	x	y	z	Total
	0.143	1.067	0.000	1.077
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.599	3.264	0.000
y	3.264	-13.946	0.000
z	0.000	0.000	-18.694

Traceless
	x	y	z
x	-3.279	3.264	0.000
y	3.264	5.201	0.000
z	0.000	0.000	-1.922

Polar
3z²-r²	-3.845
x²-y²	-5.653
xy	3.264
xz	0.000
yz	0.000

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

	x	y	z
x	4.326	0.060	0.000
y	0.060	3.299	0.000
z	0.000	0.000	1.779

<r²> (average value of r²) Å²

<r²>	40.368
(<r²>)^1/2	6.354

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

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

	hartrees
Energy at 0K	-169.846142
Energy at 298.15K	-169.850246
HF Energy	-169.846142
Nuclear repulsion energy	71.041460

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'	3855	3855	43.52
2	A'	3482	3482	4.99
3	A'	3207	3207	11.27
4	A'	1787	1787	290.45
5	A'	1423	1423	1.56
6	A'	1365	1365	28.14
7	A'	1147	1147	275.49
8	A'	1103	1103	30.89
9	A'	607	607	39.55
10	A"	1100	1100	65.71
11	A"	867	867	66.06
12	A"	504	504	84.77

Unscaled Zero Point Vibrational Energy (zpe) 10223.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10223.4 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/6-311G**

A	B	C
2.24643	0.38167	0.32624

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	0.440
O2	-1.093	-0.353
N3	1.217	0.124
H4	-0.302	1.485
H5	-0.821	-1.278
H6	1.352	-0.889

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3513	1.2574	1.0874	1.9045	1.8962
O2	1.3513		2.3593	2.0014	0.9640	2.5035
N3	1.2574	2.3593		2.0396	2.4736	1.0222
H4	1.0874	2.0014	2.0396		2.8113	2.8936
H5	1.9045	0.9640	2.4736	2.8113		2.2074
H6	1.8962	2.5035	1.0222	2.8936	2.2074

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.549	C1	N3	H6	112.165
O2	C1	N3	129.449	O2	C1	H4	109.837
N3	C1	H4	120.714

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.186
2	O	-0.341
3	N	-0.408
4	H	0.147
5	H	0.250
6	H	0.166

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

	x	y	z	Total
	-0.936	-1.858	0.000	2.080
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.124	-1.969	0.000
y	-1.969	-12.908	0.000
z	0.000	0.000	-18.672

Traceless
	x	y	z
x	-7.334	-1.969	0.000
y	-1.969	7.990	0.000
z	0.000	0.000	-0.656

Polar
3z²-r²	-1.312
x²-y²	-10.215
xy	-1.969
xz	0.000
yz	0.000

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

	x	y	z
x	4.115	-0.181	0.000
y	-0.181	3.464	0.000
z	0.000	0.000	1.803

<r²> (average value of r²) Å²

<r²>	40.815
(<r²>)^1/2	6.389