	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: B97D3/6-311G**

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 B97D3/6-311G**

	hartrees
Energy at 0K	-169.825309
Energy at 298.15K	-169.829441
HF Energy	-169.825309
Nuclear repulsion energy	70.824160

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 B97D3/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3648	3596	27.70
2	A'	3450	3401	1.78
3	A'	3030	2986	50.58
4	A'	1684	1660	236.98
5	A'	1368	1348	20.48
6	A'	1355	1335	7.11
7	A'	1173	1156	85.15
8	A'	1044	1029	183.44
9	A'	577	569	47.10
10	A"	1016	1001	1.30
11	A"	807	796	23.85
12	A"	641	631	176.81

Unscaled Zero Point Vibrational Energy (zpe) 9895.6 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 9754.1 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 B97D3/6-311G**

A	B	C
2.34765	0.38037	0.32734

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

Geometric Data calculated at B97D3/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.420
O2	-1.117	-0.343
N3	1.163	-0.091
H4	-0.278	1.482
H5	-0.804	-1.265
H6	1.876	0.639

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3527	1.2705	1.0975	1.8673	1.8891
O2	1.3527		2.2939	2.0080	0.9740	3.1503
N3	1.2705	2.2939		2.1335	2.2910	1.0206
H4	1.0975	2.0080	2.1335		2.7968	2.3137
H5	1.8673	0.9740	2.2910	2.7968		3.2880
H6	1.8891	3.1503	1.0206	2.3137	3.2880

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.598	C1	N3	H6	110.611
O2	C1	N3	121.941	O2	C1	H4	109.639
N3	C1	H4	128.419

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.158
2	O	-0.290
3	N	-0.390
4	H	0.097
5	H	0.245
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
	0.065	0.929	0.000	0.932
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.346	3.193	0.000
y	3.193	-14.094	0.000
z	0.000	0.000	-18.566

Traceless
	x	y	z
x	-3.016	3.193	0.000
y	3.193	4.862	0.000
z	0.000	0.000	-1.846

Polar
3z²-r²	-3.692
x²-y²	-5.252
xy	3.193
xz	0.000
yz	0.000

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

	x	y	z
x	4.576	0.131	0.000
y	0.131	3.587	0.000
z	0.000	0.000	1.828

<r²> (average value of r²) Å²

<r²>	40.785
(<r²>)^1/2	6.386

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at B97D3/6-311G**

	hartrees
Energy at 0K	-169.825309
Energy at 298.15K	-169.829439
HF Energy	-169.825309
Nuclear repulsion energy	70.823599

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 B97D3/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3653	3601	27.89
2	A'	3450	3401	1.76
3	A'	3031	2987	50.42
4	A'	1684	1660	236.64
5	A'	1367	1348	20.78
6	A'	1353	1334	6.73
7	A'	1171	1155	84.66
8	A'	1044	1029	184.15
9	A'	577	569	47.25
10	A"	1015	1001	1.27
11	A"	807	796	24.44
12	A"	637	628	176.37

Unscaled Zero Point Vibrational Energy (zpe) 9894.9 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 9753.4 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 B97D3/6-311G**

A	B	C
2.34639	0.38042	0.32735

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

Geometric Data calculated at B97D3/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.421
O2	-1.117	-0.343
N3	1.163	-0.091
H4	-0.278	1.482
H5	-0.805	-1.265
H6	1.876	0.639

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3530	1.2703	1.0974	1.8681	1.8891
O2	1.3530		2.2937	2.0089	0.9736	3.1503
N3	1.2703	2.2937		2.1330	2.2915	1.0206
H4	1.0974	2.0089	2.1330		2.7976	2.3134
H5	1.8681	0.9736	2.2915	2.7976		3.2886
H6	1.8891	3.1503	1.0206	2.3134	3.2886

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.661	C1	N3	H6	110.624
O2	C1	N3	121.907	O2	C1	H4	109.696
N3	C1	H4	128.397

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.158
2	O	-0.290
3	N	-0.389
4	H	0.097
5	H	0.245
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
	0.067	0.930	0.000	0.933
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.345	3.193	0.000
y	3.193	-14.089	0.000
z	0.000	0.000	-18.565

Traceless
	x	y	z
x	-3.018	3.193	0.000
y	3.193	4.867	0.000
z	0.000	0.000	-1.848

Polar
3z²-r²	-3.697
x²-y²	-5.257
xy	3.193
xz	0.000
yz	0.000

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

	x	y	z
x	4.575	0.132	0.000
y	0.132	3.586	0.000
z	0.000	0.000	1.828

<r²> (average value of r²) Å²

<r²>	40.784
(<r²>)^1/2	6.386

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at B97D3/6-311G**

	hartrees
Energy at 0K	-169.820560
Energy at 298.15K	-169.824625
HF Energy	-169.820560
Nuclear repulsion energy	70.338578

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 B97D3/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3694	3641	17.15
2	A'	3356	3308	9.15
3	A'	3101	3057	17.92
4	A'	1681	1657	240.15
5	A'	1389	1369	0.34
6	A'	1321	1302	30.58
7	A'	1105	1089	203.19
8	A'	1044	1030	88.78
9	A'	574	566	32.97
10	A"	1043	1028	73.56
11	A"	820	809	44.35
12	A"	535	527	71.52

Unscaled Zero Point Vibrational Energy (zpe) 9831.2 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 9690.6 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 B97D3/6-311G**

A	B	C
2.24935	0.37094	0.31842

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

Geometric Data calculated at B97D3/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.438
O2	-1.109	-0.361
N3	1.232	0.134
H4	-0.313	1.485
H5	-0.821	-1.287
H6	1.379	-0.883

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3667	1.2694	1.0925	1.9109	1.9100
O2	1.3667		2.3932	2.0098	0.9704	2.5425
N3	1.2694	2.3932		2.0524	2.4976	1.0279
H4	1.0925	2.0098	2.0524		2.8183	2.9105
H5	1.9109	0.9704	2.4976	2.8183		2.2372
H6	1.9100	2.5425	1.0279	2.9105	2.2372

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.506	C1	N3	H6	112.060
O2	C1	N3	130.386	O2	C1	H4	109.113
N3	C1	H4	120.500

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.133
2	O	-0.289
3	N	-0.353
4	H	0.130
5	H	0.230
6	H	0.149

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

	x	y	z	Total
	-0.927	-1.851	0.000	2.070
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.694	-1.892	0.000
y	-1.892	-13.094	0.000
z	0.000	0.000	-18.557

Traceless
	x	y	z
x	-6.868	-1.892	0.000
y	-1.892	7.531	0.000
z	0.000	0.000	-0.663

Polar
3z²-r²	-1.326
x²-y²	-9.600
xy	-1.892
xz	0.000
yz	0.000

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

	x	y	z
x	4.367	-0.099	0.000
y	-0.099	3.720	0.000
z	0.000	0.000	1.854

<r²> (average value of r²) Å²

<r²>	41.421
(<r²>)^1/2	6.436