	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: mPW1PW91/6-31G*

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 mPW1PW91/6-31G*

	hartrees
Energy at 0K	-169.810366
Energy at 298.15K	-169.814366
HF Energy	-169.810366
Nuclear repulsion energy	70.919756

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 mPW1PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3847	3648	64.93
2	A'	3563	3379	2.45
3	A'	3070	2911	73.70
4	A'	1816	1722	196.88
5	A'	1465	1390	18.45
6	A'	1364	1294	176.23
7	A'	1225	1161	50.95
8	A'	1090	1034	207.21
9	A'	625	592	1.39
10	A"	1056	1002	7.05
11	A"	842	799	67.33
12	A"	398	377	73.52

Unscaled Zero Point Vibrational Energy (zpe) 10180.6 cm^-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 9654.2 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 mPW1PW91/6-31G*

A	B	C
2.64585	0.37159	0.32583

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

Geometric Data calculated at mPW1PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.373
O2	-1.002	-0.530
N3	1.197	-0.019
H4	-0.339	1.418
H5	-1.847	-0.065
H6	1.821	0.784

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3485	1.2599	1.0986	1.8982	1.8670
O2	1.3485		2.2578	2.0574	0.9643	3.1137
N3	1.2599	2.2578		2.1036	3.0446	1.0168
H4	1.0986	2.0574	2.1036		2.1151	2.2512
H5	1.8982	0.9643	3.0446	2.1151		3.7651
H6	1.8670	3.1137	1.0168	2.2512	3.7651

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.188	C1	N3	H6	109.720
O2	C1	N3	119.861	O2	C1	H4	114.045
N3	C1	H4	126.094

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.229
2	O	-0.547
3	N	-0.561
4	H	0.141
5	H	0.425
6	H	0.312

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

	x	y	z	Total
	-2.110	3.255	0.000	3.879
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.499	1.251	0.000
y	1.251	-17.628	0.000
z	0.000	0.000	-18.466

Traceless
	x	y	z
x	4.548	1.251	0.000
y	1.251	-1.645	0.000
z	0.000	0.000	-2.903

Polar
3z²-r²	-5.805
x²-y²	4.129
xy	1.251
xz	0.000
yz	0.000

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

	x	y	z
x	4.746	0.017	0.000
y	0.017	2.816	0.000
z	0.000	0.000	1.459

<r²> (average value of r²) Å²

<r²>	40.945
(<r²>)^1/2	6.399

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at mPW1PW91/6-31G*

	hartrees
Energy at 0K	-169.821124
Energy at 298.15K	-169.825295
HF Energy	-169.821124
Nuclear repulsion energy	71.276451

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 mPW1PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3735	3542	44.97
2	A'	3567	3382	2.66
3	A'	3163	2999	39.62
4	A'	1786	1693	265.69
5	A'	1435	1361	31.38
6	A'	1404	1331	2.28
7	A'	1221	1158	118.60
8	A'	1101	1044	161.07
9	A'	593	563	53.17
10	A"	1068	1012	0.00
11	A"	845	801	27.56
12	A"	653	620	207.87

Unscaled Zero Point Vibrational Energy (zpe) 10285.0 cm^-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 9753.3 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 mPW1PW91/6-31G*

A	B	C
2.37779	0.38559	0.33179

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

Geometric Data calculated at mPW1PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.416
O2	-1.111	-0.332
N3	1.155	-0.097
H4	-0.263	1.476
H5	-0.810	-1.257
H6	1.872	0.624

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3394	1.2641	1.0924	1.8593	1.8834
O2	1.3394		2.2779	1.9975	0.9726	3.1320
N3	1.2641	2.2779		2.1186	2.2820	1.0165
H4	1.0924	1.9975	2.1186		2.7879	2.2992
H5	1.8593	0.9726	2.2820	2.7879		3.2757
H6	1.8834	3.1320	1.0165	2.2992	3.2757

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.974	C1	N3	H6	110.874
O2	C1	N3	122.052	O2	C1	H4	110.037
N3	C1	H4	127.911

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.257
2	O	-0.562
3	N	-0.611
4	H	0.172
5	H	0.427
6	H	0.318

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

	x	y	z	Total
	0.078	0.986	0.000	0.989
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.151	3.352	0.000
y	3.352	-13.810	0.000
z	0.000	0.000	-18.464

Traceless
	x	y	z
x	-3.015	3.352	0.000
y	3.352	4.998	0.000
z	0.000	0.000	-1.984

Polar
3z²-r²	-3.967
x²-y²	-5.342
xy	3.352
xz	0.000
yz	0.000

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

	x	y	z
x	4.243	0.088	0.000
y	0.088	3.192	0.000
z	0.000	0.000	1.452

<r²> (average value of r²) Å²

<r²>	40.283
(<r²>)^1/2	6.347

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at mPW1PW91/6-31G*

	hartrees
Energy at 0K	-169.815381
Energy at 298.15K	-169.819485
HF Energy	-169.815381
Nuclear repulsion energy	70.827392

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 mPW1PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3773	3578	24.93
2	A'	3474	3294	6.43
3	A'	3229	3062	15.16
4	A'	1783	1691	270.05
5	A'	1432	1358	0.79
6	A'	1383	1311	25.01
7	A'	1146	1086	277.64
8	A'	1114	1056	34.43
9	A'	597	566	36.99
10	A"	1091	1035	68.43
11	A"	859	814	63.28
12	A"	539	511	87.04

Unscaled Zero Point Vibrational Energy (zpe) 10208.7 cm^-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 9680.9 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 mPW1PW91/6-31G*

A	B	C
2.26865	0.37721	0.32344

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

Geometric Data calculated at mPW1PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.435
O2	-1.101	-0.349
N3	1.224	0.123
H4	-0.299	1.481
H5	-0.831	-1.279
H6	1.371	-0.889

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3515	1.2630	1.0879	1.9055	1.9057
O2	1.3515		2.3724	1.9976	0.9692	2.5300
N3	1.2630	2.3724		2.0404	2.4883	1.0230
H4	1.0879	1.9976	2.0404		2.8113	2.8992
H5	1.9055	0.9692	2.4883	2.8113		2.2362
H6	1.9057	2.5300	1.0230	2.8992	2.2362

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.282	C1	N3	H6	112.533
O2	C1	N3	130.265	O2	C1	H4	109.481
N3	C1	H4	120.255

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.227
2	O	-0.558
3	N	-0.568
4	H	0.196
5	H	0.412
6	H	0.290

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

	x	y	z	Total
	-1.001	-1.981	0.000	2.219
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.669	-1.898	0.000
y	-1.898	-12.744	0.000
z	0.000	0.000	-18.466

Traceless
	x	y	z
x	-7.064	-1.898	0.000
y	-1.898	7.823	0.000
z	0.000	0.000	-0.759

Polar
3z²-r²	-1.518
x²-y²	-9.925
xy	-1.898
xz	0.000
yz	0.000

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

	x	y	z
x	4.024	-0.183	0.000
y	-0.183	3.388	0.000
z	0.000	0.000	1.472

<r²> (average value of r²) Å²

<r²>	40.896
(<r²>)^1/2	6.395