CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/TZVP

	hartrees
Energy at 0K	-169.933212
Energy at 298.15K	-169.937205
HF Energy	-169.933212
Nuclear repulsion energy	70.824835

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 B3LYPultrafine/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3822	3682	71.92
2	A'	3519	3391	9.15
3	A'	3020	2909	62.45
4	A'	1755	1691	208.69
5	A'	1430	1378	9.32
6	A'	1321	1273	167.23
7	A'	1181	1138	44.39
8	A'	1045	1007	228.43
9	A'	621	599	1.34
10	A"	1046	1008	3.07
11	A"	829	798	72.53
12	A"	396	382	74.00

Unscaled Zero Point Vibrational Energy (zpe) 9992.7 cm^-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 9627.0 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 B3LYPultrafine/TZVP

A	B	C
2.65226	0.36984	0.32458

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

Geometric Data calculated at B3LYPultrafine/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.375
O2	-1.001	-0.540
N3	1.197	-0.007
H4	-0.346	1.416
H5	-1.853	-0.090
H6	1.828	0.790

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3561	1.2562	1.0965	1.9107	1.8741
O2	1.3561		2.2615	2.0624	0.9637	3.1256
N3	1.2562	2.2615		2.0983	3.0512	1.0162
H4	1.0965	2.0624	2.0983		2.1307	2.2617
H5	1.9107	0.9637	3.0512	2.1307		3.7846
H6	1.8741	3.1256	1.0162	2.2617	3.7846

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.751	C1	N3	H6	110.680
O2	C1	N3	119.875	O2	C1	H4	114.048
N3	C1	H4	126.077

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.019
2	O	-0.263
3	N	-0.275
4	H	0.066
5	H	0.273
6	H	0.180

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

	x	y	z	Total
	-2.069	3.378	0.000	3.961
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.147	1.314	0.000
y	1.314	-18.314	0.000
z	0.000	0.000	-19.051

Traceless
	x	y	z
x	4.535	1.314	0.000
y	1.314	-1.714	0.000
z	0.000	0.000	-2.821

Polar
3z²-r²	-5.642
x²-y²	4.167
xy	1.314
xz	0.000
yz	0.000

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

	x	y	z
x	5.268	-0.028	0.000
y	-0.028	3.282	0.000
z	0.000	0.000	2.195

<r²> (average value of r²) Å²

<r²>	41.473
(<r²>)^1/2	6.440

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at B3LYPultrafine/TZVP

	hartrees
Energy at 0K	-169.933212
Energy at 298.15K	-169.937205
HF Energy	-169.933212
Nuclear repulsion energy	70.824835

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 B3LYPultrafine/TZVP

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/TZVP

A	B	C
2.65226	0.36984	0.32458

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

Geometric Data calculated at B3LYPultrafine/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 B3LYPultrafine/TZVP

	hartrees
Energy at 0K	-169.936874
Energy at 298.15K	-169.940961
HF Energy	-169.936874
Nuclear repulsion energy	70.731918

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 B3LYPultrafine/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3754	3616	31.50
2	A'	3435	3309	8.30
3	A'	3167	3051	11.06
4	A'	1724	1661	281.09
5	A'	1424	1372	0.30
6	A'	1328	1279	32.08
7	A'	1115	1075	256.97
8	A'	1068	1029	61.02
9	A'	588	567	36.24
10	A"	1079	1039	72.55
11	A"	849	818	55.56
12	A"	522	503	83.72

Unscaled Zero Point Vibrational Energy (zpe) 10026.2 cm^-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 9659.2 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 B3LYPultrafine/TZVP

A	B	C
2.25277	0.37644	0.32254

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

Geometric Data calculated at B3LYPultrafine/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.439
O2	-1.099	-0.360
N3	1.222	0.133
H4	-0.309	1.481
H5	-0.834	-1.292
H6	1.388	-0.875

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3596	1.2593	1.0862	1.9215	1.9118
O2	1.3596		2.3729	2.0035	0.9682	2.5401
N3	1.2593	2.3729		2.0393	2.5012	1.0223
H4	1.0862	2.0035	2.0393		2.8215	2.9036
H5	1.9215	0.9682	2.5012	2.8215		2.2607
H6	1.9118	2.5401	1.0223	2.9036	2.2607

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	110.132	C1	N3	H6	113.432
O2	C1	N3	129.894	O2	C1	H4	109.494
N3	C1	H4	120.611

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.039
2	O	-0.293
3	N	-0.285
4	H	0.126
5	H	0.261
6	H	0.152

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

	x	y	z	Total
	-0.918	-1.949	0.000	2.154
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.579	-2.131	0.000
y	-2.131	-13.291	0.000
z	0.000	0.000	-18.999

Traceless
	x	y	z
x	-7.434	-2.131	0.000
y	-2.131	7.998	0.000
z	0.000	0.000	-0.564

Polar
3z²-r²	-1.128
x²-y²	-10.288
xy	-2.131
xz	0.000
yz	0.000

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

	x	y	z
x	4.657	-0.104	0.000
y	-0.104	3.773	0.000
z	0.000	0.000	2.201

<r²> (average value of r²) Å²

<r²>	41.414
(<r²>)^1/2	6.435

	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: B3LYPultrafine/TZVP

States and conformations

Conformer 1 (CS H all up)

Conformer 2 (CS OH down)

Conformer 3 (CS CH up)