CCCBDB calculation results Page

using model chemistry: B2PLYP/6-31+G**

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/6-31+G**

	hartrees
Energy at 0K	-169.718039
Energy at 298.15K	-169.722024
HF Energy	-169.554517
Nuclear repulsion energy	70.583485

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3866	3682	82.02
2	A'	3570	3400	10.35
3	A'	3096	2948	56.21
4	A'	1754	1670	219.94
5	A'	1439	1371	8.44
6	A'	1333	1270	165.95
7	A'	1191	1134	49.85
8	A'	1064	1013	221.04
9	A'	614	585	1.66
10	A"	1036	986	2.91
11	A"	831	791	80.71
12	A"	396	377	79.41

Unscaled Zero Point Vibrational Energy (zpe) 10094.6 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 9614.1 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 B2PLYP/6-31+G**

A	B	C
2.61683	0.36787	0.32253

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

Geometric Data calculated at B2PLYP/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.379
O2	-1.007	-0.532
N3	1.203	-0.020
H4	-0.335	1.421
H5	-1.859	-0.079
H6	1.832	0.780

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3580	1.2670	1.0947	1.9142	1.8751
O2	1.3580		2.2685	2.0655	0.9647	3.1274
N3	1.2670	2.2685		2.1071	3.0620	1.0172
H4	1.0947	2.0655	2.1071		2.1378	2.2597
H5	1.9142	0.9647	3.0620	2.1378		3.7890
H6	1.8751	3.1274	1.0172	2.2597	3.7890

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.834	C1	N3	H6	109.871
O2	C1	N3	119.544	O2	C1	H4	114.303
N3	C1	H4	126.153

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.156
2	O	-0.411
3	N	-0.465
4	H	0.118
5	H	0.346
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
	-2.093	3.541	0.000	4.113
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.370	1.320	0.000
y	1.320	-18.546	0.000
z	0.000	0.000	-19.429

Traceless
	x	y	z
x	4.618	1.320	0.000
y	1.320	-1.647	0.000
z	0.000	0.000	-2.971

Polar
3z²-r²	-5.942
x²-y²	4.176
xy	1.320
xz	0.000
yz	0.000

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

	x	y	z
x	5.412	-0.098	0.000
y	-0.098	3.484	0.000
z	0.000	0.000	2.457

<r²> (average value of r²) Å²

<r²>	41.823
(<r²>)^1/2	6.467

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at B2PLYP/6-31+G**

	hartrees
Energy at 0K	-169.718039
Energy at 298.15K	-169.722024
HF Energy	-169.554517
Nuclear repulsion energy	70.583485

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/6-31+G**

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

A	B	C
2.61683	0.36787	0.32253

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

Geometric Data calculated at B2PLYP/6-31+G**

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/6-31+G**

	hartrees
Energy at 0K	-169.721639
Energy at 298.15K	-169.725710
HF Energy	-169.557971
Nuclear repulsion energy	70.449467

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3802	3621	39.49
2	A'	3490	3324	7.63
3	A'	3243	3089	7.90
4	A'	1719	1637	295.00
5	A'	1423	1356	0.46
6	A'	1336	1273	38.05
7	A'	1117	1064	262.65
8	A'	1080	1029	53.03
9	A'	584	556	38.27
10	A"	1083	1031	74.95
11	A"	842	802	55.47
12	A"	513	489	86.73

Unscaled Zero Point Vibrational Energy (zpe) 10116.9 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 9635.3 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/6-31+G**

A	B	C
2.23486	0.37319	0.31979

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

Geometric Data calculated at B2PLYP/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.442
O2	-1.106	-0.356
N3	1.230	0.126
H4	-0.303	1.484
H5	-0.840	-1.288
H6	1.376	-0.886

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3636	1.2702	1.0848	1.9233	1.9132
O2	1.3636		2.3847	2.0075	0.9689	2.5380
N3	1.2702	2.3847		2.0480	2.5067	1.0226
H4	1.0848	2.0075	2.0480		2.8235	2.9049
H5	1.9233	0.9689	2.5067	2.8235		2.2526
H6	1.9132	2.5380	1.0226	2.9049	2.2526

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.939	C1	N3	H6	112.667
O2	C1	N3	129.731	O2	C1	H4	109.633
N3	C1	H4	120.636

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.158
2	O	-0.437
3	N	-0.431
4	H	0.150
5	H	0.334
6	H	0.225

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

	x	y	z	Total
	-0.955	-1.960	0.000	2.180
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.088	-2.229	0.000
y	-2.229	-13.275	0.000
z	0.000	0.000	-19.349

Traceless
	x	y	z
x	-7.776	-2.229	0.000
y	-2.229	8.443	0.000
z	0.000	0.000	-0.668

Polar
3z²-r²	-1.335
x²-y²	-10.813
xy	-2.229
xz	0.000
yz	0.000

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

	x	y	z
x	4.986	-0.004	0.000
y	-0.004	3.727	0.000
z	0.000	0.000	2.423

<r²> (average value of r²) Å²

<r²>	41.812
(<r²>)^1/2	6.466

	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/6-31+G**

States and conformations

Conformer 1 (CS H all up)

Conformer 2 (CS OH down)

Conformer 3 (CS CH up)