	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: wB97X-D/6-31G*

19 10 17 12 22

States and conformations

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

Conformer 1 (CS H all up)

Jump to S1C2 S1C3

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-169.810655
Energy at 298.15K	-169.814831
HF Energy	-169.810655
Nuclear repulsion energy	70.890203

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 wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3765	3571	48.97
2	A'	3580	3396	2.62
3	A'	3161	2998	38.75
4	A'	1787	1695	272.95
5	A'	1441	1366	34.99
6	A'	1408	1335	1.45
7	A'	1229	1166	116.75
8	A'	1110	1053	168.64
9	A'	599	568	53.04
10	A"	1064	1009	0.03
11	A"	841	798	26.09
12	A"	655	621	215.18

Unscaled Zero Point Vibrational Energy (zpe) 10319.0 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 9787.5 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 wB97X-D/6-31G*

A	B	C
2.37317	0.38532	0.33149

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.414
O2	-1.112	-0.332
N3	1.158	-0.095
H4	-0.262	1.476
H5	-0.825	-1.258
H6	1.882	0.618

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3387	1.2645	1.0939	1.8642	1.8926
O2	1.3387		2.2821	1.9972	0.9696	3.1408
N3	1.2645	2.2821		2.1172	2.2988	1.0164
H4	1.0939	1.9972	2.1172		2.7910	2.3085
H5	1.8642	0.9696	2.2988	2.7910		3.2936
H6	1.8926	3.1408	1.0164	2.3085	3.2936

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.624	C1	N3	H6	111.688
O2	C1	N3	122.453	O2	C1	H4	109.971
N3	C1	H4	127.576

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.255
2	O	-0.566
3	N	-0.605
4	H	0.170
5	H	0.429
6	H	0.316

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

	x	y	z	Total
	0.081	1.021	0.000	1.024
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.218	3.385	0.000
y	3.385	-13.748	0.000
z	0.000	0.000	-18.460

Traceless
	x	y	z
x	-3.115	3.385	0.000
y	3.385	5.091	0.000
z	0.000	0.000	-1.977

Polar
3z²-r²	-3.953
x²-y²	-5.471
xy	3.385
xz	0.000
yz	0.000

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

	x	y	z
x	4.230	0.075	0.000
y	0.075	3.163	0.000
z	0.000	0.000	1.447

<r²> (average value of r²) Å²

<r²>	40.312
(<r²>)^1/2	6.349

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-169.810655
Energy at 298.15K	-169.814829
HF Energy	-169.810655
Nuclear repulsion energy

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 wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3770	3576	48.99
2	A'	3579	3394	2.67
3	A'	3163	3000	38.79
4	A'	1787	1695	272.62
5	A'	1440	1366	34.80
6	A'	1407	1334	1.62
7	A'	1228	1164	116.44
8	A'	1109	1052	169.53
9	A'	599	568	53.05
10	A"	1064	1009	0.04
11	A"	842	798	26.77
12	A"	651	618	214.60

Unscaled Zero Point Vibrational Energy (zpe) 10318.2 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 9786.8 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 wB97X-D/6-31G*

A	B	C
2.37451	0.38517	0.33141

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.419
O2	-1.110	-0.335
N3	1.154	-0.098
H4	-0.263	1.479
H5	-0.803	-1.257
H6	1.868	0.628

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3417	1.2642	1.0918	1.8586	1.8794
O2	1.3417		2.2760	2.0018	0.9719	3.1293
N3	1.2642	2.2760		2.1194	2.2744	1.0177
H4	1.0918	2.0018	2.1194		2.7888	2.2942
H5	1.8586	0.9719	2.2744	2.7888		3.2687
H6	1.8794	3.1293	1.0177	2.2942	3.2687

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.787	C1	N3	H6	110.423
O2	C1	N3	121.680	O2	C1	H4	110.270
N3	C1	H4	128.050

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.256
2	O	-0.566
3	N	-0.605
4	H	0.170
5	H	0.429
6	H	0.316

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

	x	y	z	Total
	0.086	1.021	0.000	1.024
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.210	3.383	0.000
y	3.383	-13.749	0.000
z	0.000	0.000	-18.459

Traceless
	x	y	z
x	-3.106	3.383	0.000
y	3.383	5.085	0.000
z	0.000	0.000	-1.979

Polar
3z²-r²	-3.958
x²-y²	-5.461
xy	3.383
xz	0.000
yz	0.000

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

	x	y	z
x	4.231	0.076	0.000
y	0.076	3.161	0.000
z	0.000	0.000	1.446

<r²> (average value of r²) Å²

<r²>	40.318
(<r²>)^1/2	6.350

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-169.804803
Energy at 298.15K	-169.808908
HF Energy	-169.804803
Nuclear repulsion energy

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 wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3806	3610	27.00
2	A'	3487	3307	6.31
3	A'	3225	3059	16.42
4	A'	1782	1691	274.73
5	A'	1427	1353	1.00
6	A'	1389	1318	25.64
7	A'	1151	1092	281.01
8	A'	1119	1062	37.41
9	A'	606	575	37.80
10	A"	1086	1030	69.12
11	A"	858	814	66.95
12	A"	531	503	89.26

Unscaled Zero Point Vibrational Energy (zpe) 10233.0 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 9706.0 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 wB97X-D/6-31G*

A	B	C
2.25664	0.37740	0.32332

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.439
O2	-1.100	-0.351
N3	1.223	0.123
H4	-0.299	1.484
H5	-0.825	-1.280
H6	1.361	-0.892

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3540	1.2634	1.0875	1.9064	1.9037
O2	1.3540		2.3708	2.0022	0.9686	2.5197
N3	1.2634	2.3708		2.0427	2.4824	1.0241
H4	1.0875	2.0022	2.0427		2.8136	2.8991
H5	1.9064	0.9686	2.4824	2.8136		2.2202
H6	1.9037	2.5197	1.0241	2.8991	2.2202

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.205	C1	N3	H6	112.230
O2	C1	N3	129.820	O2	C1	H4	109.699
N3	C1	H4	120.481

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.229
2	O	-0.562
3	N	-0.564
4	H	0.194
5	H	0.414
6	H	0.288

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

	x	y	z	Total
	-1.011	-1.986	0.000	2.228
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.773	-1.920	0.000
y	-1.920	-12.674	0.000
z	0.000	0.000	-18.460

Traceless
	x	y	z
x	-7.206	-1.920	0.000
y	-1.920	7.943	0.000
z	0.000	0.000	-0.736

Polar
3z²-r²	-1.473
x²-y²	-10.099
xy	-1.920
xz	0.000
yz	0.000

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

	x	y	z
x	4.006	-0.211	0.000
y	-0.211	3.371	0.000
z	0.000	0.000	1.468

<r²> (average value of r²) Å²

<r²>	40.918
(<r²>)^1/2	6.397