CCCBDB calculation results Page

using model chemistry: B2PLYP/TZVP

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/TZVP

	hartrees
Energy at 0K	-169.777511
Energy at 298.15K	-169.781496
HF Energy	-169.605243
Nuclear repulsion energy	70.809443

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3849	3674	77.17
2	A'	3544	3382	9.04
3	A'	3066	2926	56.24
4	A'	1747	1668	192.70
5	A'	1442	1376	8.31
6	A'	1336	1275	161.98
7	A'	1192	1137	48.65
8	A'	1056	1007	222.08
9	A'	623	594	1.21
10	A"	1046	999	2.85
11	A"	832	794	71.06
12	A"	383	365	74.86

Unscaled Zero Point Vibrational Energy (zpe) 10057.8 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 9599.2 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/TZVP

A	B	C
2.63830	0.37003	0.32451

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

Geometric Data calculated at B2PLYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.376
O2	-1.002	-0.537
N3	1.198	-0.012
H4	-0.341	1.415
H5	-1.849	-0.080
H6	1.820	0.791

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3561	1.2594	1.0936	1.9043	1.8671
O2	1.3561		2.2624	2.0613	0.9625	3.1195
N3	1.2594	2.2624		2.0991	3.0479	1.0153
H4	1.0936	2.0613	2.0991		2.1230	2.2503
H5	1.9043	0.9625	3.0479	2.1230		3.7712
H6	1.8671	3.1195	1.0153	2.2503	3.7712

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.257	C1	N3	H6	109.863
O2	C1	N3	119.718	O2	C1	H4	114.160
N3	C1	H4	126.122

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.021
2	O	-0.265
3	N	-0.264
4	H	0.062
5	H	0.272
6	H	0.173

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

	x	y	z	Total
	-2.051	3.431	0.000	3.998
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.268	1.263	0.000
y	1.263	-18.349	0.000
z	0.000	0.000	-19.100

Traceless
	x	y	z
x	4.456	1.263	0.000
y	1.263	-1.665	0.000
z	0.000	0.000	-2.792

Polar
3z²-r²	-5.583
x²-y²	4.081
xy	1.263
xz	0.000
yz	0.000

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

	x	y	z
x	5.211	-0.026	0.000
y	-0.026	3.251	0.000
z	0.000	0.000	2.182

<r²> (average value of r²) Å²

<r²>	41.497
(<r²>)^1/2	6.442

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at B2PLYP/TZVP

	hartrees
Energy at 0K	-169.777511
Energy at 298.15K	-169.781496
HF Energy	-169.605243
Nuclear repulsion energy	70.809443

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/TZVP

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/TZVP

A	B	C
2.63830	0.37003	0.32451

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

Geometric Data calculated at B2PLYP/TZVP

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/TZVP

	hartrees
Energy at 0K	-169.781288
Energy at 298.15K	-169.785373
HF Energy	-169.608884
Nuclear repulsion energy	70.722895

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3781	3609	36.05
2	A'	3461	3303	7.94
3	A'	3211	3064	10.18
4	A'	1715	1637	263.95
5	A'	1438	1373	0.20
6	A'	1341	1280	33.31
7	A'	1126	1075	244.53
8	A'	1074	1025	67.18
9	A'	589	562	37.88
10	A"	1086	1037	73.91
11	A"	841	803	51.58
12	A"	516	492	84.36

Unscaled Zero Point Vibrational Energy (zpe) 10089.7 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 9629.6 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 B2PLYP/TZVP

A	B	C
2.24904	0.37646	0.32248

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

Geometric Data calculated at B2PLYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.441
O2	-1.101	-0.358
N3	1.224	0.129
H4	-0.305	1.480
H5	-0.827	-1.285
H6	1.372	-0.881

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3598	1.2625	1.0835	1.9139	1.9052
O2	1.3598		2.3746	2.0031	0.9670	2.5273
N3	1.2625	2.3746		2.0401	2.4910	1.0212
H4	1.0835	2.0031	2.0401		2.8146	2.8963
H5	1.9139	0.9670	2.4910	2.8146		2.2357
H6	1.9052	2.5273	1.0212	2.8963	2.2357

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.525	C1	N3	H6	112.644
O2	C1	N3	129.749	O2	C1	H4	109.620
N3	C1	H4	120.631

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.039
2	O	-0.294
3	N	-0.272
4	H	0.120
5	H	0.261
6	H	0.146

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

	x	y	z	Total
	-0.906	-1.926	0.000	2.129
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.725	-2.135	0.000
y	-2.135	-13.320	0.000
z	0.000	0.000	-19.047

Traceless
	x	y	z
x	-7.542	-2.135	0.000
y	-2.135	8.066	0.000
z	0.000	0.000	-0.524

Polar
3z²-r²	-1.048
x²-y²	-10.406
xy	-2.135
xz	0.000
yz	0.000

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

	x	y	z
x	4.627	-0.101	0.000
y	-0.101	3.708	0.000
z	0.000	0.000	2.187

<r²> (average value of r²) Å²

<r²>	41.433
(<r²>)^1/2	6.437

	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/TZVP

States and conformations

Conformer 1 (CS H all up)

Conformer 2 (CS OH down)

Conformer 3 (CS CH up)