	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: PBE1PBE/aug-cc-pVTZ

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 PBE1PBE/aug-cc-pVTZ

	hartrees
Energy at 0K	-169.746939
Energy at 298.15K	-169.750966
HF Energy	-169.746939
Nuclear repulsion energy	71.119230

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 PBE1PBE/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3886	3737	87.52
2	A'	3568	3431	15.39
3	A'	3048	2930	51.10
4	A'	1777	1708	232.42
5	A'	1416	1362	16.53
6	A'	1334	1282	176.90
7	A'	1195	1149	28.48
8	A'	1067	1026	214.56
9	A'	621	597	1.51
10	A"	1042	1002	1.90
11	A"	831	799	66.30
12	A"	423	406	64.57

Unscaled Zero Point Vibrational Energy (zpe) 10103.9 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 9714.9 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 PBE1PBE/aug-cc-pVTZ

A	B	C
2.67036	0.37321	0.32745

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

Geometric Data calculated at PBE1PBE/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.372
O2	-0.999	-0.530
N3	1.193	-0.016
H4	-0.335	1.415
H5	-1.844	-0.075
H6	1.823	0.778

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3458	1.2546	1.0961	1.8977	1.8678
O2	1.3458		2.2518	2.0554	0.9593	3.1107
N3	1.2546	2.2518		2.0940	3.0380	1.0138
H4	1.0961	2.0554	2.0940		2.1213	2.2502
H5	1.8977	0.9593	3.0380	2.1213		3.7653
H6	1.8678	3.1107	1.0138	2.2502	3.7653

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.681	C1	N3	H6	110.403
O2	C1	N3	119.939	O2	C1	H4	114.249
N3	C1	H4	125.812

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.038
2	O	-0.244
3	N	-0.448
4	H	0.424
5	H	0.168
6	H	0.139

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

	x	y	z	Total
	-2.099	3.082	0.000	3.729
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.262	1.213	0.000
y	1.213	-18.121	0.000
z	0.000	0.000	-19.077

Traceless
	x	y	z
x	4.337	1.213	0.000
y	1.213	-1.451	0.000
z	0.000	0.000	-2.886

Polar
3z²-r²	-5.772
x²-y²	3.859
xy	1.213
xz	0.000
yz	0.000

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

	x	y	z
x	5.593	-0.018	0.000
y	-0.018	3.890	0.000
z	0.000	0.000	2.978

<r²> (average value of r²) Å²

<r²>	41.195
(<r²>)^1/2	6.418

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at PBE1PBE/aug-cc-pVTZ

	hartrees
Energy at 0K	-169.755286
Energy at 298.15K	-169.759450
HF Energy	-169.755286
Nuclear repulsion energy	71.461693

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 PBE1PBE/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3776	3630	55.91
2	A'	3569	3431	13.18
3	A'	3122	3001	25.82
4	A'	1748	1680	299.87
5	A'	1398	1344	22.25
6	A'	1375	1322	1.22
7	A'	1193	1147	116.85
8	A'	1079	1038	164.44
9	A'	591	568	49.63
10	A"	1057	1016	0.73
11	A"	834	802	31.38
12	A"	630	606	166.61

Unscaled Zero Point Vibrational Energy (zpe) 10185.1 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 9792.9 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 PBE1PBE/aug-cc-pVTZ

A	B	C
2.39669	0.38708	0.33326

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

Geometric Data calculated at PBE1PBE/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.414
O2	-1.107	-0.335
N3	1.152	-0.093
H4	-0.255	1.475
H5	-0.820	-1.258
H6	1.870	0.622

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3369	1.2587	1.0911	1.8625	1.8817
O2	1.3369		2.2722	2.0008	0.9669	3.1275
N3	1.2587	2.2722		2.1066	2.2903	1.0136
H4	1.0911	2.0008	2.1066		2.7911	2.2896
H5	1.8625	0.9669	2.2903	2.7911		3.2820
H6	1.8817	3.1275	1.0136	2.2896	3.2820

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.786	C1	N3	H6	111.353
O2	C1	N3	122.155	O2	C1	H4	110.582
N3	C1	H4	127.263

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.073
2	O	-0.270
3	N	-0.467
4	H	0.491
5	H	0.196
6	H	0.122

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

	x	y	z	Total
	-0.062	0.998	0.000	1.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.701	3.253	0.000
y	3.253	-14.405	0.000
z	0.000	0.000	-19.069

Traceless
	x	y	z
x	-2.964	3.253	0.000
y	3.253	4.980	0.000
z	0.000	0.000	-2.016

Polar
3z²-r²	-4.032
x²-y²	-5.296
xy	3.253
xz	0.000
yz	0.000

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

	x	y	z
x	5.184	0.044	0.000
y	0.044	4.141	0.000
z	0.000	0.000	2.964

<r²> (average value of r²) Å²

<r²>	40.536
(<r²>)^1/2	6.367

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at PBE1PBE/aug-cc-pVTZ

	hartrees
Energy at 0K	-169.749438
Energy at 298.15K	-169.753537
HF Energy	-169.749438
Nuclear repulsion energy	71.074639

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 PBE1PBE/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3814	3667	41.46
2	A'	3483	3349	9.04
3	A'	3170	3048	9.62
4	A'	1750	1682	296.24
5	A'	1405	1351	1.58
6	A'	1351	1299	33.98
7	A'	1127	1084	282.08
8	A'	1090	1048	23.68
9	A'	592	570	31.23
10	A"	1073	1032	61.31
11	A"	856	823	54.26
12	A"	522	502	67.64

Unscaled Zero Point Vibrational Energy (zpe) 10116.2 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 9726.8 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 PBE1PBE/aug-cc-pVTZ

A	B	C
2.25848	0.38136	0.32627

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

Geometric Data calculated at PBE1PBE/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.438
O2	-1.095	-0.349
N3	1.217	0.121
H4	-0.298	1.484
H5	-0.827	-1.275
H6	1.367	-0.888

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3484	1.2575	1.0877	1.9021	1.9045
O2	1.3484		2.3590	1.9987	0.9638	2.5205
N3	1.2575	2.3590		2.0380	2.4752	1.0198
H4	1.0877	1.9987	2.0380		2.8091	2.8982
H5	1.9021	0.9638	2.4752	2.8091		2.2285
H6	1.9045	2.5205	1.0198	2.8982	2.2285

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.582	C1	N3	H6	113.092
O2	C1	N3	129.689	O2	C1	H4	109.793
N3	C1	H4	120.518

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.077
2	O	-0.263
3	N	-0.441
4	H	0.498
5	H	0.153
6	H	0.132

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

	x	y	z	Total
	-1.042	-1.755	0.000	2.042
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.072	-1.967	0.000
y	-1.967	-13.250	0.000
z	0.000	0.000	-19.017

Traceless
	x	y	z
x	-6.938	-1.967	0.000
y	-1.967	7.794	0.000
z	0.000	0.000	-0.857

Polar
3z²-r²	-1.713
x²-y²	-9.822
xy	-1.967
xz	0.000
yz	0.000

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

	x	y	z
x	5.083	-0.014	0.000
y	-0.014	4.200	0.000
z	0.000	0.000	2.951

<r²> (average value of r²) Å²

<r²>	40.963
(<r²>)^1/2	6.400