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	-169.687053
Energy at 298.15K	-169.691036
HF Energy	-169.531816
Nuclear repulsion energy	70.596533

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'	3794	3601	59.83
2	A'	3532	3353	1.84
3	A'	3083	2927	67.89
4	A'	1781	1691	170.66
5	A'	1463	1389	15.71
6	A'	1360	1291	167.28
7	A'	1221	1159	63.24
8	A'	1080	1025	203.82
9	A'	619	588	1.32
10	A"	1048	995	7.43
11	A"	841	798	64.21
12	A"	388	368	74.08

Unscaled Zero Point Vibrational Energy (zpe) 10105.3 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 9591.9 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 B2PLYP/6-31G*

A	B	C
2.61085	0.36850	0.32293

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	0.378
O2	-1.006	-0.534
N3	1.202	-0.019
H4	-0.340	1.420
H5	-1.854	-0.067
H6	1.827	0.786

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3575	1.2659	1.0971	1.9064	1.8721
O2	1.3575		2.2674	2.0646	0.9682	3.1253
N3	1.2659	2.2674		2.1100	3.0565	1.0191
H4	1.0971	2.0646	2.1100		2.1219	2.2583
H5	1.9064	0.9682	3.0565	2.1219		3.7784
H6	1.8721	3.1253	1.0191	2.2583	3.7784

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.964	C1	N3	H6	109.550
O2	C1	N3	119.562	O2	C1	H4	114.104
N3	C1	H4	126.335

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.239
2	O	-0.551
3	N	-0.536
4	H	0.126
5	H	0.420
6	H	0.302

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

	x	y	z	Total
	-2.049	3.274	0.000	3.862
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.701	1.209	0.000
y	1.209	-17.830	0.000
z	0.000	0.000	-18.568

Traceless
	x	y	z
x	4.498	1.209	0.000
y	1.209	-1.695	0.000
z	0.000	0.000	-2.803

Polar
3z²-r²	-5.606
x²-y²	4.128
xy	1.209
xz	0.000
yz	0.000

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

	x	y	z
x	4.798	0.039	0.000
y	0.039	2.829	0.000
z	0.000	0.000	1.439

<r²> (average value of r²) Å²

<r²>	41.313
(<r²>)^1/2	6.427

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-169.687053
Energy at 298.15K	-169.691036
HF Energy	-169.531816
Nuclear repulsion energy	70.596533

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
2.61085	0.36850	0.32293

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	-169.692532
Energy at 298.15K	-169.696626
HF Energy	-169.536866
Nuclear repulsion energy	70.478662

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'	3722	3532	24.36
2	A'	3445	3270	7.22
3	A'	3242	3077	13.52
4	A'	1745	1656	239.96
5	A'	1438	1365	0.62
6	A'	1381	1311	26.10
7	A'	1141	1083	261.89
8	A'	1101	1046	51.64
9	A'	592	562	36.00
10	A"	1089	1034	68.32
11	A"	850	807	57.80
12	A"	535	508	88.64

Unscaled Zero Point Vibrational Energy (zpe) 10139.9 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 9624.8 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 B2PLYP/6-31G*

A	B	C
2.25155	0.37298	0.31998

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	0.438
O2	-1.107	-0.353
N3	1.230	0.127
H4	-0.302	1.482
H5	-0.830	-1.286
H6	1.375	-0.888

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3610	1.2692	1.0864	1.9138	1.9104
O2	1.3610		2.3862	2.0041	0.9732	2.5387
N3	1.2692	2.3862		2.0457	2.4981	1.0252
H4	1.0864	2.0041	2.0457		2.8180	2.9034
H5	1.9138	0.9732	2.4981	2.8180		2.2400
H6	1.9104	2.5387	1.0252	2.9034	2.2400

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.014	C1	N3	H6	112.301
O2	C1	N3	130.217	O2	C1	H4	109.428
N3	C1	H4	120.355

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.236
2	O	-0.561
3	N	-0.544
4	H	0.181
5	H	0.407
6	H	0.280

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

	x	y	z	Total
	-0.923	-1.947	0.000	2.155
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.885	-1.922	0.000
y	-1.922	-12.951	0.000
z	0.000	0.000	-18.571

Traceless
	x	y	z
x	-7.124	-1.922	0.000
y	-1.922	7.777	0.000
z	0.000	0.000	-0.653

Polar
3z²-r²	-1.307
x²-y²	-9.934
xy	-1.922
xz	0.000
yz	0.000

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

	x	y	z
x	4.050	-0.170	0.000
y	-0.170	3.414	0.000
z	0.000	0.000	1.454

<r²> (average value of r²) Å²

<r²>	41.302
(<r²>)^1/2	6.427

	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)