CCCBDB calculation results Page

using model chemistry: B2PLYP/cc-pVTZ

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/cc-pVTZ

	hartrees
Energy at 0K	-169.808561
Energy at 298.15K	-169.812568
HF Energy	-169.610256
Nuclear repulsion energy	70.874229

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3855	3699	78.53
2	A'	3545	3401	8.67
3	A'	3063	2939	58.22
4	A'	1751	1679	180.78
5	A'	1423	1366	14.24
6	A'	1335	1281	161.07
7	A'	1195	1147	45.60
8	A'	1061	1018	212.14
9	A'	618	593	1.29
10	A"	1043	1001	3.25
11	A"	833	799	60.97
12	A"	405	389	64.89

Unscaled Zero Point Vibrational Energy (zpe) 10063.7 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 9655.1 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/cc-pVTZ

A	B	C
2.64706	0.37047	0.32498

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

Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.375
O2	-1.002	-0.535
N3	1.198	-0.013
H4	-0.340	1.413
H5	-1.846	-0.076
H6	1.820	0.787

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3541	1.2592	1.0921	1.9006	1.8663
O2	1.3541		2.2614	2.0579	0.9607	3.1171
N3	1.2592	2.2614		2.0973	3.0448	1.0140
H4	1.0921	2.0579	2.0973		2.1181	2.2489
H5	1.9006	0.9607	3.0448	2.1181		3.7667
H6	1.8663	3.1171	1.0140	2.2489	3.7667

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.196	C1	N3	H6	109.900
O2	C1	N3	119.794	O2	C1	H4	114.115
N3	C1	H4	126.091

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.072
2	O	-0.216
3	N	-0.254
4	H	0.046
5	H	0.205
6	H	0.147

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

	x	y	z	Total
	-2.035	3.107	0.000	3.714
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.145	1.189	0.000
y	1.189	-17.944	0.000
z	0.000	0.000	-18.839

Traceless
	x	y	z
x	4.246	1.189	0.000
y	1.189	-1.452	0.000
z	0.000	0.000	-2.794

Polar
3z²-r²	-5.589
x²-y²	3.799
xy	1.189
xz	0.000
yz	0.000

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

	x	y	z
x	5.128	0.011	0.000
y	0.011	3.333	0.000
z	0.000	0.000	2.225

<r²> (average value of r²) Å²

<r²>	41.283
(<r²>)^1/2	6.425

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at B2PLYP/cc-pVTZ

	hartrees
Energy at 0K	-169.808561
Energy at 298.15K	-169.812568
HF Energy	-169.610256
Nuclear repulsion energy	70.874229

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/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/cc-pVTZ

A	B	C
2.64706	0.37047	0.32498

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

Geometric Data calculated at B2PLYP/cc-pVTZ

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/cc-pVTZ

	hartrees
Energy at 0K	-169.812337
Energy at 298.15K	-169.816435
HF Energy	-169.613669
Nuclear repulsion energy	70.818171

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3783	3630	37.63
2	A'	3459	3319	6.57
3	A'	3190	3061	10.52
4	A'	1718	1648	248.12
5	A'	1417	1359	1.27
6	A'	1356	1301	33.52
7	A'	1128	1082	251.52
8	A'	1083	1039	56.36
9	A'	591	567	32.54
10	A"	1080	1036	64.97
11	A"	853	819	51.70
12	A"	523	502	70.30

Unscaled Zero Point Vibrational Energy (zpe) 10090.5 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 9680.8 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/cc-pVTZ

A	B	C
2.25076	0.37779	0.32349

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

Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.440
O2	-1.100	-0.355
N3	1.222	0.125
H4	-0.302	1.481
H5	-0.821	-1.279
H6	1.365	-0.885

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3570	1.2623	1.0835	1.9051	1.9027
O2	1.3570		2.3712	2.0015	0.9654	2.5214
N3	1.2623	2.3712		2.0400	2.4791	1.0201
H4	1.0835	2.0015	2.0400		2.8082	2.8942
H5	1.9051	0.9654	2.4791	2.8082		2.2213
H6	1.9027	2.5214	1.0201	2.8942	2.2213

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.069	C1	N3	H6	112.515
O2	C1	N3	129.678	O2	C1	H4	109.681
N3	C1	H4	120.641

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.091
2	O	-0.262
3	N	-0.309
4	H	0.145
5	H	0.205
6	H	0.130

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

	x	y	z	Total
	-0.957	-1.762	0.000	2.005
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.924	-1.933	0.000
y	-1.933	-13.240	0.000
z	0.000	0.000	-18.817

Traceless
	x	y	z
x	-6.895	-1.933	0.000
y	-1.933	7.630	0.000
z	0.000	0.000	-0.735

Polar
3z²-r²	-1.470
x²-y²	-9.684
xy	-1.933
xz	0.000
yz	0.000

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

	x	y	z
x	4.503	-0.101	0.000
y	-0.101	3.793	0.000
z	0.000	0.000	2.253

<r²> (average value of r²) Å²

<r²>	41.101
(<r²>)^1/2	6.411

	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/cc-pVTZ

States and conformations

Conformer 1 (CS H all up)

Conformer 2 (CS OH down)

Conformer 3 (CS CH up)