	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	-169.745593
Energy at 298.15K	-169.749572
HF Energy	-169.745593
Nuclear repulsion energy	70.162698

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'	3747	3546	41.86
2	A'	3540	3351	5.70
3	A'	3085	2920	66.75
4	A'	1798	1702	168.33
5	A'	1451	1373	10.27
6	A'	1295	1226	157.97
7	A'	1185	1122	33.82
8	A'	1015	961	293.57
9	A'	623	590	2.88
10	A"	1076	1019	4.75
11	A"	845	800	93.13
12	A"	386	366	106.10

Unscaled Zero Point Vibrational Energy (zpe) 10022.9 cm^-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 9487.6 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 mPW1PW91/6-31G

A	B	C
2.60767	0.36275	0.31845

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	0.388
O2	-1.009	-0.543
N3	1.203	-0.005
H4	-0.349	1.426
H5	-1.888	-0.129
H6	1.887	0.752

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3732	1.2659	1.0949	1.9579	1.9216
O2	1.3732		2.2769	2.0770	0.9714	3.1723
N3	1.2659	2.2769		2.1112	3.0940	1.0198
H4	1.0949	2.0770	2.1112		2.1886	2.3351
H5	1.9579	0.9714	3.0940	2.1886		3.8766
H6	1.9216	3.1723	1.0198	2.3351	3.8766

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	112.108	C1	N3	H6	113.996
O2	C1	N3	119.200	O2	C1	H4	114.130
N3	C1	H4	126.669

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.197
2	O	-0.551
3	N	-0.476
4	H	0.154
5	H	0.391
6	H	0.286

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

	x	y	z	Total
	-1.950	3.794	0.000	4.266
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-12.869	1.506	0.000
y	1.506	-18.382	0.000
z	0.000	0.000	-18.647

Traceless
	x	y	z
x	5.645	1.506	0.000
y	1.506	-2.624	0.000
z	0.000	0.000	-3.021

Polar
3z²-r²	-6.042
x²-y²	5.513
xy	1.506
xz	0.000
yz	0.000

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

	x	y	z
x	4.963	0.028	0.000
y	0.028	2.734	0.000
z	0.000	0.000	1.195

<r²> (average value of r²) Å²

<r²>	41.798
(<r²>)^1/2	6.465

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at mPW1PW91/6-31G

	hartrees
Energy at 0K	-169.758284
Energy at 298.15K	-169.762445
HF Energy	-169.758284
Nuclear repulsion energy	70.499688

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'	3653	3458	30.10
2	A'	3557	3367	5.54
3	A'	3201	3030	30.55
4	A'	1750	1657	210.71
5	A'	1416	1340	21.33
6	A'	1386	1312	22.71
7	A'	1174	1111	112.44
8	A'	1038	983	206.83
9	A'	581	550	58.10
10	A"	1082	1024	0.55
11	A"	844	799	59.31
12	A"	661	625	270.88

Unscaled Zero Point Vibrational Energy (zpe) 10171.2 cm^-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 9628.1 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 mPW1PW91/6-31G

A	B	C
2.32858	0.37649	0.32409

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	0.431
O2	-1.117	-0.351
N3	1.164	-0.079
H4	-0.286	1.480
H5	-0.858	-1.295
H6	1.934	0.588

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3632	1.2708	1.0870	1.9273	1.9399
O2	1.3632		2.2969	2.0099	0.9788	3.1915
N3	1.2708	2.2969		2.1290	2.3593	1.0184
H4	1.0870	2.0099	2.1290		2.8326	2.3924
H5	1.9273	0.9788	2.3593	2.8326		3.3671
H6	1.9399	3.1915	1.0184	2.3924	3.3671

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.664	C1	N3	H6	115.425
O2	C1	N3	121.344	O2	C1	H4	109.712
N3	C1	H4	128.944

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	-0.572
3	N	-0.538
4	H	0.190
5	H	0.399
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
	0.563	1.106	0.000	1.241
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.577	3.787	0.000
y	3.787	-13.802	0.000
z	0.000	0.000	-18.643

Traceless
	x	y	z
x	-3.355	3.787	0.000
y	3.787	5.308	0.000
z	0.000	0.000	-1.954

Polar
3z²-r²	-3.908
x²-y²	-5.775
xy	3.787
xz	0.000
yz	0.000

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

	x	y	z
x	4.349	0.109	0.000
y	0.109	3.130	0.000
z	0.000	0.000	1.185

<r²> (average value of r²) Å²

<r²>	41.202
(<r²>)^1/2	6.419

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at mPW1PW91/6-31G

	hartrees
Energy at 0K	-169.752138
Energy at 298.15K	-169.756206
HF Energy	-169.752138
Nuclear repulsion energy	69.842542

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'	3679	3483	14.92
2	A'	3466	3281	10.22
3	A'	3284	3108	9.11
4	A'	1738	1645	208.31
5	A'	1433	1357	0.07
6	A'	1313	1243	17.31
7	A'	1092	1034	310.07
8	A'	1047	991	89.50
9	A'	574	543	35.97
10	A"	1099	1040	100.79
11	A"	860	814	68.60
12	A"	523	495	137.10

Unscaled Zero Point Vibrational Energy (zpe) 10053.7 cm^-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 9516.9 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
2.23780	0.36359	0.31278

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	0.443
O2	-1.114	-0.374
N3	1.236	0.148
H4	-0.322	1.475
H5	-0.894	-1.325
H6	1.477	-0.849

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3813	1.2703	1.0814	1.9814	1.9621
O2	1.3813		2.4064	2.0120	0.9762	2.6335
N3	1.2703	2.4064		2.0464	2.5893	1.0252
H4	1.0814	2.0120	2.0464		2.8586	2.9388
H5	1.9814	0.9762	2.5893	2.8586		2.4182
H6	1.9621	2.6335	1.0252	2.9388	2.4182

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	113.268	C1	N3	H6	117.055
O2	C1	N3	130.284	O2	C1	H4	108.966
N3	C1	H4	120.750

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.197
2	O	-0.570
3	N	-0.494
4	H	0.214
5	H	0.381
6	H	0.272

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

	x	y	z	Total
	-0.598	-2.329	0.000	2.404
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.513	-2.332	0.000
y	-2.332	-12.758	0.000
z	0.000	0.000	-18.663

Traceless
	x	y	z
x	-7.802	-2.332	0.000
y	-2.332	8.330	0.000
z	0.000	0.000	-0.528

Polar
3z²-r²	-1.056
x²-y²	-10.755
xy	-2.332
xz	0.000
yz	0.000

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

	x	y	z
x	4.171	-0.125	0.000
y	-0.125	3.315	0.000
z	0.000	0.000	1.235

<r²> (average value of r²) Å²

<r²>	42.231
(<r²>)^1/2	6.499