CCCBDB calculation results Page

using model chemistry: B2PLYP/STO-3G

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/STO-3G

	hartrees
Energy at 0K	-167.332645
Energy at 298.15K	-167.336430
HF Energy	-167.270839
Nuclear repulsion energy	68.172542

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3824	3824	13.12
2	A'	3545	3545	11.72
3	A'	3321	3321	5.12
4	A'	1801	1801	60.90
5	A'	1531	1531	31.25
6	A'	1397	1397	34.89
7	A'	1309	1309	67.80
8	A'	1133	1133	105.39
9	A'	563	563	1.32
10	A"	1055	1055	4.31
11	A"	793	793	30.64
12	A"	378	378	31.38

Unscaled Zero Point Vibrational Energy (zpe) 10325.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10325.5 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/STO-3G

A	B	C
2.30160	0.35034	0.30406

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

Geometric Data calculated at B2PLYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.404
O2	-1.039	-0.550
N3	1.239	-0.049
H4	-0.327	1.469
H5	-1.881	0.024
H6	1.847	0.831

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.4103	1.3188	1.1140	1.9189	1.8963
O2	1.4103		2.3321	2.1408	1.0190	3.1999
N3	1.3188	2.3321		2.1803	3.1205	1.0704
H4	1.1140	2.1408	2.1803		2.1222	2.2654
H5	1.9189	1.0190	3.1205	2.1222		3.8148
H6	1.8963	3.1999	1.0704	2.2654	3.8148

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	103.169	C1	N3	H6	104.583
O2	C1	N3	117.375	O2	C1	H4	115.508
N3	C1	H4	127.118

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.104
2	O	-0.208
3	N	-0.294
4	H	0.059
5	H	0.195
6	H	0.143

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

	x	y	z	Total
	-1.784	2.875	0.000	3.383
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.162	0.915	0.000
y	0.915	-16.242	0.000
z	0.000	0.000	-16.587

Traceless
	x	y	z
x	2.252	0.915	0.000
y	0.915	-0.867	0.000
z	0.000	0.000	-1.385

Polar
3z²-r²	-2.769
x²-y²	2.079
xy	0.915
xz	0.000
yz	0.000

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

	x	y	z
x	3.671	0.212	0.000
y	0.212	1.528	0.000
z	0.000	0.000	0.426

<r²> (average value of r²) Å²

<r²>	42.480
(<r²>)^1/2	6.518

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at B2PLYP/STO-3G

	hartrees
Energy at 0K	-167.332645
Energy at 298.15K	-167.336430
HF Energy	-167.270839
Nuclear repulsion energy	68.172542

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/STO-3G

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/STO-3G

A	B	C
2.30160	0.35034	0.30406

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

Geometric Data calculated at B2PLYP/STO-3G

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/STO-3G

	hartrees
Energy at 0K	-167.340908
Energy at 298.15K	-167.344851
HF Energy	-167.277556
Nuclear repulsion energy	68.256154

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3767	3767	24.96
2	A'	3468	3468	23.06
3	A'	3463	3463	12.50
4	A'	1747	1747	74.73
5	A'	1535	1535	14.53
6	A'	1487	1487	6.68
7	A'	1262	1262	63.14
8	A'	1124	1124	55.03
9	A'	551	551	31.44
10	A"	1142	1142	40.10
11	A"	798	798	5.61
12	A"	560	560	68.23

Unscaled Zero Point Vibrational Energy (zpe) 10451.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10451.7 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/STO-3G

A	B	C
2.10043	0.35190	0.30140

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

Geometric Data calculated at B2PLYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.457
O2	-1.147	-0.357
N3	1.276	0.122
H4	-0.287	1.525
H5	-0.761	-1.305
H6	1.293	-0.955

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.4068	1.3195	1.1058	1.9191	1.9150
O2	1.4068		2.4703	2.0696	1.0235	2.5127
N3	1.3195	2.4703		2.1004	2.4868	1.0772
H4	1.1058	2.0696	2.1004		2.8693	2.9408
H5	1.9191	1.0235	2.4868	2.8693		2.0835
H6	1.9150	2.5127	1.0772	2.9408	2.0835

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	103.175	C1	N3	H6	105.630
O2	C1	N3	129.916	O2	C1	H4	110.336
N3	C1	H4	119.748

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.100
2	O	-0.210
3	N	-0.293
4	H	0.091
5	H	0.190
6	H	0.122

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

	x	y	z	Total
	-0.999	-1.643	0.000	1.923
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.412	-1.565	0.000
y	-1.565	-12.908	0.000
z	0.000	0.000	-16.612

Traceless
	x	y	z
x	-6.652	-1.565	0.000
y	-1.565	6.105	0.000
z	0.000	0.000	0.548

Polar
3z²-r²	1.096
x²-y²	-8.505
xy	-1.565
xz	0.000
yz	0.000

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

	x	y	z
x	2.544	-0.153	0.000
y	-0.153	2.330	0.000
z	0.000	0.000	0.469

<r²> (average value of r²) Å²

<r²>	42.186
(<r²>)^1/2	6.495

	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/STO-3G

States and conformations

Conformer 1 (CS H all up)

Conformer 2 (CS OH down)

Conformer 3 (CS CH up)