	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: B3LYP/6-31G*

19 10 17 12 22

States and conformations

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 B3LYP/6-31G*

	hartrees
Energy at 0K	-169.856136
Energy at 298.15K	-169.860115
HF Energy	-169.856136
Nuclear repulsion energy	70.624386

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 B3LYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3774	3624	50.19
2	A'	3502	3363	1.21
3	A'	3037	2916	74.63
4	A'	1786	1716	185.95
5	A'	1455	1397	16.54
6	A'	1350	1296	167.12
7	A'	1213	1165	61.39
8	A'	1073	1030	205.26
9	A'	619	595	1.25
10	A"	1044	1003	7.00
11	A"	833	800	63.05
12	A"	390	375	70.24

Unscaled Zero Point Vibrational Energy (zpe) 10038.1 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 9639.6 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 B3LYP/6-31G*

A	B	C
2.62371	0.36845	0.32308

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.375
O2	-1.005	-0.536
N3	1.202	-0.015
H4	-0.345	1.420
H5	-1.855	-0.071
H6	1.826	0.792

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3569	1.2633	1.1001	1.9076	1.8733
O2	1.3569		2.2672	2.0647	0.9687	3.1274
N3	1.2633	2.2672		2.1097	3.0567	1.0204
H4	1.1001	2.0647	2.1097		2.1219	2.2605
H5	1.9076	0.9687	3.0567	2.1219		3.7809
H6	1.8733	3.1274	1.0204	2.2605	3.7809

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.085	C1	N3	H6	109.773
O2	C1	N3	119.790	O2	C1	H4	113.940
N3	C1	H4	126.270

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.242
2	O	-0.528
3	N	-0.530
4	H	0.115
5	H	0.409
6	H	0.293

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

	x	y	z	Total
	-2.068	3.171	0.000	3.786
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.648	1.232	0.000
y	1.232	-17.740	0.000
z	0.000	0.000	-18.460

Traceless
	x	y	z
x	4.452	1.232	0.000
y	1.232	-1.686	0.000
z	0.000	0.000	-2.766

Polar
3z²-r²	-5.533
x²-y²	4.092
xy	1.232
xz	0.000
yz	0.000

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

	x	y	z
x	4.843	0.045	0.000
y	0.045	2.850	0.000
z	0.000	0.000	1.449

<r²> (average value of r²) Å²

<r²>	41.254
(<r²>)^1/2	6.423

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-169.866560
Energy at 298.15K	-169.870716
HF Energy	-169.866560
Nuclear repulsion energy	70.977937

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 B3LYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3667	3521	34.52
2	A'	3505	3366	1.03
3	A'	3131	3006	40.41
4	A'	1754	1685	253.39
5	A'	1424	1367	31.01
6	A'	1392	1337	4.45
7	A'	1210	1162	101.52
8	A'	1086	1043	170.97
9	A'	590	566	49.61
10	A"	1055	1013	0.00
11	A"	834	801	25.98
12	A"	645	619	197.38

Unscaled Zero Point Vibrational Energy (zpe) 10145.9 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 9743.1 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 B3LYP/6-31G*

A	B	C
2.36387	0.38197	0.32884

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.418
O2	-1.115	-0.338
N3	1.160	-0.092
H4	-0.270	1.478
H5	-0.811	-1.267
H6	1.877	0.634

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3472	1.2677	1.0940	1.8701	1.8894
O2	1.3472		2.2885	2.0032	0.9768	3.1458
N3	1.2677	2.2885		2.1243	2.2952	1.0201
H4	1.0940	2.0032	2.1243		2.7978	2.3073
H5	1.8701	0.9768	2.2952	2.7978		3.2925
H6	1.8894	3.1458	1.0201	2.3073	3.2925

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.062	C1	N3	H6	110.889
O2	C1	N3	122.106	O2	C1	H4	109.854
N3	C1	H4	128.040

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.267
2	O	-0.543
3	N	-0.577
4	H	0.145
5	H	0.410
6	H	0.297

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

	x	y	z	Total
	0.084	0.944	0.000	0.947
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.250	3.282	0.000
y	3.282	-13.942	0.000
z	0.000	0.000	-18.458

Traceless
	x	y	z
x	-3.050	3.282	0.000
y	3.282	4.912	0.000
z	0.000	0.000	-1.862

Polar
3z²-r²	-3.724
x²-y²	-5.308
xy	3.282
xz	0.000
yz	0.000

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

	x	y	z
x	4.301	0.133	0.000
y	0.133	3.267	0.000
z	0.000	0.000	1.442

<r²> (average value of r²) Å²

<r²>	40.592
(<r²>)^1/2	6.371

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-169.861175
Energy at 298.15K	-169.865263
HF Energy	-169.861175
Nuclear repulsion energy	70.523902

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 B3LYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3700	3553	17.83
2	A'	3410	3275	9.33
3	A'	3198	3071	14.97
4	A'	1751	1681	255.40
5	A'	1426	1369	0.81
6	A'	1370	1316	24.93
7	A'	1133	1088	262.17
8	A'	1097	1053	45.07
9	A'	590	567	35.01
10	A"	1079	1036	64.31
11	A"	848	814	56.81
12	A"	535	513	85.19

Unscaled Zero Point Vibrational Energy (zpe) 10068.3 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 9668.6 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 B3LYP/6-31G*

A	B	C
2.25422	0.37363	0.32050

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.437
O2	-1.105	-0.355
N3	1.229	0.130
H4	-0.306	1.483
H5	-0.830	-1.289
H6	1.379	-0.886

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3599	1.2665	1.0894	1.9154	1.9110
O2	1.3599		2.3837	2.0041	0.9737	2.5401
N3	1.2665	2.3837		2.0458	2.5000	1.0269
H4	1.0894	2.0041	2.0458		2.8209	2.9068
H5	1.9154	0.9737	2.5000	2.8209		2.2450
H6	1.9110	2.5401	1.0269	2.9068	2.2450

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.203	C1	N3	H6	112.457
O2	C1	N3	130.314	O2	C1	H4	109.327
N3	C1	H4	120.360

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.235
2	O	-0.537
3	N	-0.534
4	H	0.170
5	H	0.396
6	H	0.270

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

	x	y	z	Total
	-0.954	-1.936	0.000	2.158
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.663	-1.874	0.000
y	-1.874	-12.944	0.000
z	0.000	0.000	-18.464

Traceless
	x	y	z
x	-6.959	-1.874	0.000
y	-1.874	7.619	0.000
z	0.000	0.000	-0.660

Polar
3z²-r²	-1.320
x²-y²	-9.719
xy	-1.874
xz	0.000
yz	0.000

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

	x	y	z
x	4.056	-0.176	0.000
y	-0.176	3.476	0.000
z	0.000	0.000	1.463

<r²> (average value of r²) Å²

<r²>	41.198
(<r²>)^1/2	6.419