CCCBDB calculation results Page

using model chemistry: B2PLYP/6-31G

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS H all up	¹A^'
1	3	yes	CS CH up	¹A^'

State

Conformation

minimum conformation

conformer description

state description

CS H all up

¹A^'

yes

CS CH up

¹A^'

Conformer 1 (CS H all up)

Jump to S1C2 S1C3

Energy calculated at B2PLYP/6-31G

	hartrees
Energy at 0K	-169.573347
Energy at 298.15K	-169.577298
HF Energy	-169.460589
Nuclear repulsion energy	69.682133

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 B2PLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3686	3686	35.63
2	A'	3497	3497	4.22
3	A'	3084	3084	63.05
4	A'	1751	1751	139.68
5	A'	1441	1441	11.18
6	A'	1293	1293	140.88
7	A'	1174	1174	52.45
8	A'	1000	1000	286.88
9	A'	615	615	2.55
10	A"	1059	1059	5.56
11	A"	839	839	85.70
12	A"	373	373	105.29

Unscaled Zero Point Vibrational Energy (zpe) 9906.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9906.2 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 B2PLYP/6-31G

A	B	C
2.55749	0.35801	0.31405

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

Geometric Data calculated at B2PLYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.395
O2	-1.015	-0.550
N3	1.211	-0.003
H4	-0.353	1.431
H5	-1.897	-0.133
H6	1.894	0.758

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3872	1.2749	1.0949	1.9690	1.9286
O2	1.3872		2.2927	2.0892	0.9753	3.1900
N3	1.2749	2.2927		2.1225	3.1108	1.0227
H4	1.0949	2.0892	2.1225		2.1979	2.3460
H5	1.9690	0.9753	3.1108	2.1979		3.8943
H6	1.9286	3.1900	1.0227	2.3460	3.8943

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	111.730	C1	N3	H6	113.695
O2	C1	N3	118.850	O2	C1	H4	114.132
N3	C1	H4	127.017

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.220
2	O	-0.554
3	N	-0.450
4	H	0.132
5	H	0.381
6	H	0.270

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

	x	y	z	Total
	-1.867	3.790	0.000	4.225
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.184	1.452	0.000
y	1.452	-18.621	0.000
z	0.000	0.000	-18.764

Traceless
	x	y	z
x	5.508	1.452	0.000
y	1.452	-2.646	0.000
z	0.000	0.000	-2.862

Polar
3z²-r²	-5.724
x²-y²	5.436
xy	1.452
xz	0.000
yz	0.000

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

	x	y	z
x	5.045	0.065	0.000
y	0.065	2.770	0.000
z	0.000	0.000	1.174

<r²> (average value of r²) Å²

<r²>	42.353
(<r²>)^1/2	6.508

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at B2PLYP/6-31G

	hartrees
Energy at 0K	-169.573347
Energy at 298.15K	-169.577298
HF Energy	-169.460589
Nuclear repulsion energy	69.682133

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 B2PLYP/6-31G

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/6-31G

A	B	C
2.55749	0.35801	0.31405

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

Geometric Data calculated at B2PLYP/6-31G

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at B2PLYP/6-31G

	hartrees
Energy at 0K	-169.580415
Energy at 298.15K	-169.584458
HF Energy	-169.466936
Nuclear repulsion energy	69.314472

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 B2PLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3618	3618	13.82
2	A'	3425	3425	11.11
3	A'	3282	3282	8.45
4	A'	1684	1684	173.98
5	A'	1434	1434	0.03
6	A'	1308	1308	19.06
7	A'	1102	1102	268.41
8	A'	1013	1013	131.71
9	A'	563	563	34.82
10	A"	1092	1092	98.57
11	A"	844	844	58.34
12	A"	513	513	137.30

Unscaled Zero Point Vibrational Energy (zpe) 9938.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9938.5 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 B2PLYP/6-31G

A	B	C
2.21377	0.35712	0.30751

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

Geometric Data calculated at B2PLYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.448
O2	-1.123	-0.383
N3	1.246	0.155
H4	-0.329	1.478
H5	-0.891	-1.335
H6	1.484	-0.845

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3968	1.2796	1.0814	1.9930	1.9685
O2	1.3968		2.4289	2.0233	0.9803	2.6480
N3	1.2796	2.4289		2.0565	2.6045	1.0282
H4	1.0814	2.0233	2.0565		2.8687	2.9469
H5	1.9930	0.9803	2.6045	2.8687		2.4248
H6	1.9685	2.6480	1.0282	2.9469	2.4248

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	112.766	C1	N3	H6	116.650
O2	C1	N3	130.284	O2	C1	H4	108.789
N3	C1	H4	120.927

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.219
2	O	-0.569
3	N	-0.467
4	H	0.190
5	H	0.371
6	H	0.256

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

	x	y	z	Total
	-0.495	-2.259	0.000	2.313
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.754	-2.378	0.000
y	-2.378	-13.060	0.000
z	0.000	0.000	-18.787

Traceless
	x	y	z
x	-7.831	-2.378	0.000
y	-2.378	8.211	0.000
z	0.000	0.000	-0.380

Polar
3z²-r²	-0.760
x²-y²	-10.695
xy	-2.378
xz	0.000
yz	0.000

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

	x	y	z
x	4.228	-0.102	0.000
y	-0.102	3.369	0.000
z	0.000	0.000	1.217

<r²> (average value of r²) Å²

<r²>	42.855
(<r²>)^1/2	6.546

	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: B2PLYP/6-31G

States and conformations

Conformer 1 (CS H all up)

Conformer 2 (CS OH down)

Conformer 3 (CS CH up)