	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/cc-pVDZ

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/cc-pVDZ

	hartrees
Energy at 0K	-169.830233
Energy at 298.15K	-169.834240
HF Energy	-169.830233
Nuclear repulsion energy	70.866326

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3873	3711	79.04
2	A'	3544	3396	4.81
3	A'	3045	2918	69.50
4	A'	1806	1730	201.22
5	A'	1428	1369	23.56
6	A'	1347	1291	163.57
7	A'	1200	1150	38.34
8	A'	1082	1037	200.27
9	A'	622	597	0.91
10	A"	1050	1006	4.07
11	A"	834	799	55.45
12	A"	399	383	65.26

Unscaled Zero Point Vibrational Energy (zpe) 10115.1 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 9693.3 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/cc-pVDZ

A	B	C
2.62114	0.37201	0.32577

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

Geometric Data calculated at mPW1PW91/cc-pVDZ

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	-0.023
H4	-0.341	1.425
H5	-1.842	-0.057
H6	1.818	0.789

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3488	1.2611	1.1061	1.8915	1.8649
O2	1.3488		2.2573	2.0640	0.9634	3.1132
N3	1.2611	2.2573		2.1123	3.0394	1.0215
H4	1.1061	2.0640	2.1123		2.1101	2.2504
H5	1.8915	0.9634	3.0394	2.1101		3.7564
H6	1.8649	3.1132	1.0215	2.2504	3.7564

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.627	C1	N3	H6	109.123
O2	C1	N3	119.702	O2	C1	H4	114.081
N3	C1	H4	126.217

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.109
2	O	-0.163
3	N	-0.211
4	H	0.013
5	H	0.154
6	H	0.098

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

	x	y	z	Total
	-2.033	3.018	0.000	3.639
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.659	1.129	0.000
y	1.129	-17.531	0.000
z	0.000	0.000	-18.304

Traceless
	x	y	z
x	4.258	1.129	0.000
y	1.129	-1.549	0.000
z	0.000	0.000	-2.709

Polar
3z²-r²	-5.417
x²-y²	3.871
xy	1.129
xz	0.000
yz	0.000

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

	x	y	z
x	4.735	0.009	0.000
y	0.009	2.869	0.000
z	0.000	0.000	1.605

<r²> (average value of r²) Å²

<r²>	40.929
(<r²>)^1/2	6.398

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at mPW1PW91/cc-pVDZ

	hartrees
Energy at 0K	-169.840113
Energy at 298.15K	-169.844284
HF Energy	-169.840113
Nuclear repulsion energy	71.224288

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3752	3595	49.98
2	A'	3545	3397	4.81
3	A'	3128	2998	36.81
4	A'	1779	1705	264.23
5	A'	1408	1349	28.15
6	A'	1383	1325	0.07
7	A'	1204	1154	114.79
8	A'	1092	1047	155.05
9	A'	587	562	50.83
10	A"	1058	1014	0.28
11	A"	835	800	22.61
12	A"	646	619	174.96

Unscaled Zero Point Vibrational Energy (zpe) 10208.2 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 9782.5 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 mPW1PW91/cc-pVDZ

A	B	C
2.36304	0.38584	0.33168

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

Geometric Data calculated at mPW1PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.416
O2	-1.111	-0.333
N3	1.155	-0.099
H4	-0.266	1.484
H5	-0.804	-1.255
H6	1.869	0.632

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3397	1.2648	1.1006	1.8548	1.8810
O2	1.3397		2.2777	2.0037	0.9721	3.1315
N3	1.2648	2.2777		2.1276	2.2746	1.0214
H4	1.1006	2.0037	2.1276		2.7917	2.2987
H5	1.8548	0.9721	2.2746	2.7917		3.2715
H6	1.8810	3.1315	1.0214	2.2987	3.2715

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.600	C1	N3	H6	110.270
O2	C1	N3	121.955	O2	C1	H4	110.001
N3	C1	H4	128.044

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.137
2	O	-0.185
3	N	-0.254
4	H	0.039
5	H	0.161
6	H	0.102

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

	x	y	z	Total
	0.021	0.895	0.000	0.895
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.986	3.081	0.000
y	3.081	-13.935	0.000
z	0.000	0.000	-18.302

Traceless
	x	y	z
x	-2.867	3.081	0.000
y	3.081	4.709	0.000
z	0.000	0.000	-1.842

Polar
3z²-r²	-3.684
x²-y²	-5.051
xy	3.081
xz	0.000
yz	0.000

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

	x	y	z
x	4.240	0.106	0.000
y	0.106	3.284	0.000
z	0.000	0.000	1.602

<r²> (average value of r²) Å²

<r²>	40.253
(<r²>)^1/2	6.345

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at mPW1PW91/cc-pVDZ

	hartrees
Energy at 0K	-169.835214
Energy at 298.15K	-169.839330
HF Energy	-169.835214
Nuclear repulsion energy	70.850790

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3791	3633	32.38
2	A'	3452	3308	4.78
3	A'	3190	3057	12.60
4	A'	1780	1705	268.70
5	A'	1405	1346	1.99
6	A'	1366	1309	27.73
7	A'	1144	1096	253.13
8	A'	1114	1067	26.04
9	A'	588	564	35.82
10	A"	1077	1033	64.69
11	A"	857	821	48.95
12	A"	546	523	74.60

Unscaled Zero Point Vibrational Energy (zpe) 10154.0 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 9730.6 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/cc-pVDZ

A	B	C
2.24607	0.37928	0.32449

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

Geometric Data calculated at mPW1PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.437
O2	-1.099	-0.347
N3	1.223	0.119
H4	-0.299	1.492
H5	-0.816	-1.273
H6	1.344	-0.902

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3499	1.2638	1.0965	1.8950	1.8976
O2	1.3499		2.3684	2.0051	0.9688	2.5056
N3	1.2638	2.3684		2.0500	2.4690	1.0283
H4	1.0965	2.0051	2.0500		2.8131	2.9039
H5	1.8950	0.9688	2.4690	2.8131		2.1918
H6	1.8976	2.5056	1.0283	2.9039	2.1918

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.505	C1	N3	H6	111.347
O2	C1	N3	129.921	O2	C1	H4	109.662
N3	C1	H4	120.417

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.127
2	O	-0.183
3	N	-0.236
4	H	0.068
5	H	0.147
6	H	0.078

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

	x	y	z	Total
	-0.999	-1.817	0.000	2.074
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.339	-1.734	0.000
y	-1.734	-12.903	0.000
z	0.000	0.000	-18.289

Traceless
	x	y	z
x	-6.743	-1.734	0.000
y	-1.734	7.411	0.000
z	0.000	0.000	-0.668

Polar
3z²-r²	-1.336
x²-y²	-9.436
xy	-1.734
xz	0.000
yz	0.000

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

	x	y	z
x	3.983	-0.197	0.000
y	-0.197	3.481	0.000
z	0.000	0.000	1.625

<r²> (average value of r²) Å²

<r²>	40.711
(<r²>)^1/2	6.380