CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS H all up	¹A^'
1	2	yes	CS OH down	¹A^'
1	3	no	CS CH up	¹A^'

Conformer 1 (CS H all up)

Jump to S1C2 S1C3

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-169.702469
Energy at 298.15K	-169.706474
HF Energy	-169.702469
Nuclear repulsion energy	70.901097

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 HSEh1PBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3900	3724	86.87
2	A'	3588	3425	12.59
3	A'	3065	2926	62.51
4	A'	1792	1711	246.49
5	A'	1436	1371	10.70
6	A'	1337	1277	179.42
7	A'	1193	1139	36.62
8	A'	1073	1024	221.06
9	A'	620	592	1.80
10	A"	1044	997	2.77
11	A"	834	796	82.09
12	A"	409	391	78.53

Unscaled Zero Point Vibrational Energy (zpe) 10145.1 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 9686.6 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 HSEh1PBE/6-31+G**

A	B	C
2.64741	0.37123	0.32558

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.374
O2	-1.003	-0.528
N3	1.197	-0.021
H4	-0.334	1.421
H5	-1.852	-0.075
H6	1.828	0.776

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3485	1.2606	1.0989	1.9055	1.8720
O2	1.3485		2.2578	2.0599	0.9623	3.1168
N3	1.2606	2.2578		2.1031	3.0497	1.0163
H4	1.0989	2.0599	2.1031		2.1308	2.2565
H5	1.9055	0.9623	3.0497	2.1308		3.7773
H6	1.8720	3.1168	1.0163	2.2565	3.7773

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.976	C1	N3	H6	110.143
O2	C1	N3	119.807	O2	C1	H4	114.250
N3	C1	H4	125.943

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.108
2	O	-0.390
3	N	-0.468
4	H	0.131
5	H	0.352
6	H	0.267

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

	x	y	z	Total
	-2.141	3.474	0.000	4.080
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.083	1.355	0.000
y	1.355	-18.304	0.000
z	0.000	0.000	-19.245

Traceless
	x	y	z
x	4.692	1.355	0.000
y	1.355	-1.641	0.000
z	0.000	0.000	-3.051

Polar
3z²-r²	-6.103
x²-y²	4.222
xy	1.355
xz	0.000
yz	0.000

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

	x	y	z
x	5.357	-0.118	0.000
y	-0.118	3.466	0.000
z	0.000	0.000	2.421

<r²> (average value of r²) Å²

<r²>	41.408
(<r²>)^1/2	6.435

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-169.712399
Energy at 298.15K
HF Energy	-169.712399
Nuclear repulsion energy	71.242786

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 HSEh1PBE/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31+G**

A	B	C
2.37562	0.38505	0.33135

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.417
O2	-1.111	-0.332
N3	1.156	-0.098
H4	-0.256	1.480
H5	-0.826	-1.259
H6	1.878	0.616

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3393	1.2651	1.0932	1.8679	1.8886
O2	1.3393		2.2784	2.0027	0.9700	3.1355
N3	1.2651	2.2784		2.1170	2.2962	1.0159
H4	1.0932	2.0027	2.1170		2.7969	2.3021
H5	1.8679	0.9700	2.2962	2.7969		3.2902
H6	1.8886	3.1355	1.0159	2.3021	3.2902

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.875	C1	N3	H6	111.313
O2	C1	N3	122.017	O2	C1	H4	110.422
N3	C1	H4	127.561

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.127
2	O	-0.404
3	N	-0.511
4	H	0.150
5	H	0.365
6	H	0.273

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

	x	y	z	Total
	0.094	1.147	0.000	1.151
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.962	3.625	0.000
y	3.625	-14.306	0.000
z	0.000	0.000	-19.239

Traceless
	x	y	z
x	-3.189	3.625	0.000
y	3.625	5.294	0.000
z	0.000	0.000	-2.105

Polar
3z²-r²	-4.210
x²-y²	-5.656
xy	3.625
xz	0.000
yz	0.000

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

	x	y	z
x	4.942	-0.092	0.000
y	-0.092	3.707	0.000
z	0.000	0.000	2.412

<r²> (average value of r²) Å²

<r²>	40.775
(<r²>)^1/2	6.386

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-169.705798
Energy at 298.15K
HF Energy	-169.705798
Nuclear repulsion energy	70.800609

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 HSEh1PBE/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31+G**

A	B	C
2.24954	0.37779	0.32347

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.439
O2	-1.099	-0.350
N3	1.223	0.121
H4	-0.299	1.486
H5	-0.840	-1.281
H6	1.371	-0.890

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3528	1.2637	1.0888	1.9135	1.9094
O2	1.3528		2.3699	2.0024	0.9667	2.5290
N3	1.2637	2.3699		2.0440	2.4942	1.0221
H4	1.0888	2.0024	2.0440		2.8188	2.9040
H5	1.9135	0.9667	2.4942	2.8188		2.2451
H6	1.9094	2.5290	1.0221	2.9040	2.2451

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	110.057	C1	N3	H6	112.872
O2	C1	N3	129.809	O2	C1	H4	109.718
N3	C1	H4	120.474

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.107
2	O	-0.412
3	N	-0.430
4	H	0.164
5	H	0.338
6	H	0.234

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

	x	y	z	Total
	-1.030	-1.991	0.000	2.242
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.741	-2.148	0.000
y	-2.148	-13.059	0.000
z	0.000	0.000	-19.166

Traceless
	x	y	z
x	-7.628	-2.148	0.000
y	-2.148	8.394	0.000
z	0.000	0.000	-0.766

Polar
3z²-r²	-1.532
x²-y²	-10.682
xy	-2.148
xz	0.000
yz	0.000

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

	x	y	z
x	4.909	-0.035	0.000
y	-0.035	3.729	0.000
z	0.000	0.000	2.389

<r²> (average value of r²) Å²

<r²>	41.345
(<r²>)^1/2	6.430

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

Conformer 1 (CS H all up)

Conformer 2 (CS OH down)

Conformer 3 (CS CH up)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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