CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/TZVP

	hartrees
Energy at 0K	-169.739299
Energy at 298.15K	-169.743261
HF Energy	-169.739299
Nuclear repulsion energy	70.373090

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 PBEPBEultrafine/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3712	3670	54.87
2	A'	3440	3400	7.38
3	A'	2932	2898	72.35
4	A'	1704	1684	190.30
5	A'	1374	1359	6.60
6	A'	1283	1269	151.93
7	A'	1147	1133	34.31
8	A'	1013	1002	227.90
9	A'	602	595	1.84
10	A"	997	986	1.85
11	A"	801	792	76.15
12	A"	409	404	64.23

Unscaled Zero Point Vibrational Energy (zpe) 9706.8 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 9596.2 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 PBEPBEultrafine/TZVP

A	B	C
2.58270	0.36690	0.32126

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

Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.380
O2	-1.006	-0.540
N3	1.203	-0.015
H4	-0.351	1.430
H5	-1.858	-0.070
H6	1.837	0.790

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3636	1.2664	1.1068	1.9116	1.8821
O2	1.3636		2.2713	2.0761	0.9726	3.1391
N3	1.2664	2.2713		2.1216	3.0617	1.0246
H4	1.1068	2.0761	2.1216		2.1262	2.2788
H5	1.9116	0.9726	3.0617	2.1262		3.7935
H6	1.8821	3.1391	1.0246	2.2788	3.7935

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.661	C1	N3	H6	110.026
O2	C1	N3	119.404	O2	C1	H4	113.967
N3	C1	H4	126.629

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.049
2	O	-0.220
3	N	-0.242
4	H	0.065
5	H	0.266
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
	-2.038	3.231	0.000	3.820
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.095	1.326	0.000
y	1.326	-18.346	0.000
z	0.000	0.000	-19.119

Traceless
	x	y	z
x	4.637	1.326	0.000
y	1.326	-1.739	0.000
z	0.000	0.000	-2.898

Polar
3z²-r²	-5.797
x²-y²	4.250
xy	1.326
xz	0.000
yz	0.000

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

	x	y	z
x	5.505	-0.025	0.000
y	-0.025	3.470	0.000
z	0.000	0.000	2.244

<r²> (average value of r²) Å²

<r²>	41.797
(<r²>)^1/2	6.465

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at PBEPBEultrafine/TZVP

	hartrees
Energy at 0K	-169.739299
Energy at 298.15K	-169.743261
HF Energy	-169.739299
Nuclear repulsion energy	70.373090

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 PBEPBEultrafine/TZVP

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

A	B	C
2.58270	0.36690	0.32126

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

Geometric Data calculated at PBEPBEultrafine/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 PBEPBEultrafine/TZVP

	hartrees
Energy at 0K	-169.743085
Energy at 298.15K	-169.747135
HF Energy	-169.743085
Nuclear repulsion energy	70.218921

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 PBEPBEultrafine/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3632	3591	19.99
2	A'	3346	3308	9.54
3	A'	3090	3054	10.88
4	A'	1674	1655	255.17
5	A'	1378	1362	0.10
6	A'	1288	1273	29.02
7	A'	1075	1063	240.89
8	A'	1034	1023	54.70
9	A'	566	559	33.74
10	A"	1037	1025	77.79
11	A"	814	805	43.39
12	A"	535	529	73.80

Unscaled Zero Point Vibrational Energy (zpe) 9734.5 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 9623.5 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 PBEPBEultrafine/TZVP

A	B	C
2.24253	0.36992	0.31754

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

Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.438
O2	-1.111	-0.360
N3	1.233	0.135
H4	-0.311	1.488
H5	-0.830	-1.296
H6	1.395	-0.884

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3672	1.2695	1.0956	1.9225	1.9216
O2	1.3672		2.3950	2.0132	0.9779	2.5599
N3	1.2695	2.3950		2.0533	2.5106	1.0315
H4	1.0956	2.0132	2.0533		2.8324	2.9220
H5	1.9225	0.9779	2.5106	2.8324		2.2629
H6	1.9216	2.5599	1.0315	2.9220	2.2629

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.996	C1	N3	H6	112.854
O2	C1	N3	130.519	O2	C1	H4	109.164
N3	C1	H4	120.317

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.042
2	O	-0.244
3	N	-0.245
4	H	0.128
5	H	0.252
6	H	0.150

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

	x	y	z	Total
	-0.919	-1.955	0.000	2.160
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.362	-2.048	0.000
y	-2.048	-13.414	0.000
z	0.000	0.000	-19.075

Traceless
	x	y	z
x	-7.118	-2.048	0.000
y	-2.048	7.804	0.000
z	0.000	0.000	-0.687

Polar
3z²-r²	-1.373
x²-y²	-9.948
xy	-2.048
xz	0.000
yz	0.000

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

	x	y	z
x	4.866	-0.045	0.000
y	-0.045	3.985	0.000
z	0.000	0.000	2.247

<r²> (average value of r²) Å²

<r²>	41.854
(<r²>)^1/2	6.469

	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: PBEPBEultrafine/TZVP

States and conformations

Conformer 1 (CS H all up)

Conformer 2 (CS OH down)

Conformer 3 (CS CH up)