CCCBDB calculation results Page

using model chemistry: B2PLYP/6-311G**

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/6-311G**

	hartrees
Energy at 0K	-169.759831
Energy at 298.15K	-169.763824
HF Energy	-169.588590
Nuclear repulsion energy	70.787307

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3884	3884	74.66
2	A'	3549	3549	5.65
3	A'	3050	3050	67.09
4	A'	1758	1758	175.09
5	A'	1440	1440	12.98
6	A'	1347	1347	161.21
7	A'	1203	1203	58.63
8	A'	1068	1068	208.93
9	A'	621	621	0.82
10	A"	1047	1047	4.11
11	A"	836	836	61.01
12	A"	386	386	70.43

Unscaled Zero Point Vibrational Energy (zpe) 10094.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10094.8 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/6-311G**

A	B	C
2.62957	0.36993	0.32431

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

Geometric Data calculated at B2PLYP/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.375
O2	-1.004	-0.535
N3	1.200	-0.015
H4	-0.342	1.417
H5	-1.843	-0.069
H6	1.817	0.792

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3554	1.2619	1.0962	1.8953	1.8639
O2	1.3554		2.2643	2.0612	0.9599	3.1173
N3	1.2619	2.2643		2.1045	3.0430	1.0161
H4	1.0962	2.0612	2.1045		2.1112	2.2474
H5	1.8953	0.9599	3.0430	2.1112		3.7591
H6	1.8639	3.1173	1.0161	2.2474	3.7591

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.685	C1	N3	H6	109.334
O2	C1	N3	119.746	O2	C1	H4	114.024
N3	C1	H4	126.230

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.146
2	O	-0.286
3	N	-0.336
4	H	0.067
5	H	0.242
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
	-2.020	3.218	0.000	3.800
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.066	1.170	0.000
y	1.170	-17.889	0.000
z	0.000	0.000	-18.682

Traceless
	x	y	z
x	4.220	1.170	0.000
y	1.170	-1.516	0.000
z	0.000	0.000	-2.704

Polar
3z²-r²	-5.408
x²-y²	3.824
xy	1.170
xz	0.000
yz	0.000

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

	x	y	z
x	4.906	0.002	0.000
y	0.002	2.982	0.000
z	0.000	0.000	1.790

<r²> (average value of r²) Å²

<r²>	41.274
(<r²>)^1/2	6.425

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at B2PLYP/6-311G**

	hartrees
Energy at 0K	-169.759831
Energy at 298.15K	-169.763824
HF Energy	-169.588590
Nuclear repulsion energy	70.787307

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/6-311G**

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/6-311G**

A	B	C
2.62957	0.36993	0.32431

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

Geometric Data calculated at B2PLYP/6-311G**

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/6-311G**

	hartrees
Energy at 0K	-169.764785
Energy at 298.15K	-169.768887
HF Energy	-169.593285
Nuclear repulsion energy	70.721779

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3810	3810	32.49
2	A'	3461	3461	6.25
3	A'	3195	3195	13.04
4	A'	1724	1724	247.08
5	A'	1428	1428	0.52
6	A'	1362	1362	31.31
7	A'	1140	1140	239.20
8	A'	1090	1090	61.36
9	A'	589	589	37.01
10	A"	1086	1086	70.80
11	A"	849	849	52.06
12	A"	530	530	78.48

Unscaled Zero Point Vibrational Energy (zpe) 10132.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10132.2 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/6-311G**

A	B	C
2.25372	0.37622	0.32240

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

Geometric Data calculated at B2PLYP/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.439
O2	-1.102	-0.354
N3	1.226	0.126
H4	-0.303	1.482
H5	-0.820	-1.277
H6	1.360	-0.888

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3579	1.2653	1.0860	1.9021	1.9005
O2	1.3579		2.3769	2.0023	0.9649	2.5196
N3	1.2653	2.3769		2.0440	2.4808	1.0226
H4	1.0860	2.0023	2.0440		2.8070	2.8956
H5	1.9021	0.9649	2.4808	2.8070		2.2151
H6	1.9005	2.5196	1.0226	2.8956	2.2151

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.770	C1	N3	H6	111.899
O2	C1	N3	129.910	O2	C1	H4	109.528
N3	C1	H4	120.561

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.155
2	O	-0.304
3	N	-0.354
4	H	0.129
5	H	0.230
6	H	0.144

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

	x	y	z	Total
	-0.925	-1.850	0.000	2.069
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.076	-1.934	0.000
y	-1.934	-13.121	0.000
z	0.000	0.000	-18.672

Traceless
	x	y	z
x	-7.180	-1.934	0.000
y	-1.934	7.754	0.000
z	0.000	0.000	-0.574

Polar
3z²-r²	-1.147
x²-y²	-9.956
xy	-1.934
xz	0.000
yz	0.000

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

	x	y	z
x	4.199	-0.143	0.000
y	-0.143	3.533	0.000
z	0.000	0.000	1.805

<r²> (average value of r²) Å²

<r²>	41.161
(<r²>)^1/2	6.416

	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/6-311G**

States and conformations

Conformer 1 (CS H all up)

Conformer 2 (CS OH down)

Conformer 3 (CS CH up)