	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/3-21G*

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/3-21G*

	hartrees
Energy at 0K	-168.713535
Energy at 298.15K	-168.717466
HF Energy	-168.713535
Nuclear repulsion energy	70.043285

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3598	3453	26.60
2	A'	3441	3302	2.97
3	A'	3024	2902	73.42
4	A'	1793	1721	130.45
5	A'	1441	1383	7.47
6	A'	1293	1241	143.03
7	A'	1186	1138	38.37
8	A'	1009	969	306.88
9	A'	622	597	2.30
10	A"	1084	1041	3.06
11	A"	836	802	82.21
12	A"	345	331	85.12

Unscaled Zero Point Vibrational Energy (zpe) 9835.7 cm^-1
Scaled (by 0.9598) Zero Point Vibrational Energy (zpe) 9440.3 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 PBE1PBE/3-21G*

A	B	C
2.58046	0.36304	0.31826

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

Geometric Data calculated at PBE1PBE/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.389
O2	-1.005	-0.555
N3	1.201	0.003
H4	-0.363	1.425
H5	-1.887	-0.109
H6	1.883	0.772

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3786	1.2619	1.0981	1.9512	1.9216
O2	1.3786		2.2761	2.0815	0.9876	3.1784
N3	1.2619	2.2761		2.1141	3.0901	1.0278
H4	1.0981	2.0815	2.1141		2.1624	2.3386
H5	1.9512	0.9876	3.0901	2.1624		3.8712
H6	1.9216	3.1784	1.0278	2.3386	3.8712

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.995	C1	N3	H6	113.727
O2	C1	N3	119.018	O2	C1	H4	113.893
N3	C1	H4	127.090

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.295
2	O	-0.549
3	N	-0.582
4	H	0.184
5	H	0.373
6	H	0.279

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

	x	y	z	Total
	-1.898	3.503	0.000	3.984
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-12.848	1.408	0.000
y	1.408	-17.961	0.000
z	0.000	0.000	-18.372

Traceless
	x	y	z
x	5.319	1.408	0.000
y	1.408	-2.351	0.000
z	0.000	0.000	-2.968

Polar
3z²-r²	-5.936
x²-y²	5.113
xy	1.408
xz	0.000
yz	0.000

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

	x	y	z
x	4.677	0.079	0.000
y	0.079	2.444	0.000
z	0.000	0.000	0.946

<r²> (average value of r²) Å²

<r²>	41.672
(<r²>)^1/2	6.455

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at PBE1PBE/3-21G*

	hartrees
Energy at 0K	-168.727373
Energy at 298.15K	-168.731532
HF Energy	-168.727373
Nuclear repulsion energy	70.405272

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3518	3376	17.67
2	A'	3450	3311	2.62
3	A'	3142	3016	37.25
4	A'	1743	1673	167.39
5	A'	1409	1353	1.39
6	A'	1397	1341	51.11
7	A'	1165	1118	88.91
8	A'	1033	992	210.92
9	A'	577	554	56.16
10	A"	1090	1046	1.52
11	A"	834	800	47.62
12	A"	670	643	239.87

Unscaled Zero Point Vibrational Energy (zpe) 10013.7 cm^-1
Scaled (by 0.9598) Zero Point Vibrational Energy (zpe) 9611.2 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 PBE1PBE/3-21G*

A	B	C
2.31923	0.37664	0.32402

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

Geometric Data calculated at PBE1PBE/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.431
O2	-1.119	-0.358
N3	1.162	-0.073
H4	-0.302	1.478
H5	-0.809	-1.304
H6	1.929	0.609

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3688	1.2661	1.0899	1.9145	1.9376
O2	1.3688		2.2980	2.0091	0.9959	3.1977
N3	1.2661	2.2980		2.1326	2.3237	1.0267
H4	1.0899	2.0091	2.1326		2.8280	2.3950
H5	1.9145	0.9959	2.3237	2.8280		3.3405
H6	1.9376	3.1977	1.0267	2.3950	3.3405

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	107.062	C1	N3	H6	114.966
O2	C1	N3	121.377	O2	C1	H4	109.078
N3	C1	H4	129.545

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.294
2	O	-0.561
3	N	-0.626
4	H	0.231
5	H	0.377
6	H	0.285

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

	x	y	z	Total
	0.517	0.981	0.000	1.109
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.123	3.394	0.000
y	3.394	-13.658	0.000
z	0.000	0.000	-18.369

Traceless
	x	y	z
x	-3.110	3.394	0.000
y	3.394	5.088	0.000
z	0.000	0.000	-1.978

Polar
3z²-r²	-3.957
x²-y²	-5.465
xy	3.394
xz	0.000
yz	0.000

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

	x	y	z
x	3.973	0.183	0.000
y	0.183	2.944	0.000
z	0.000	0.000	0.945

<r²> (average value of r²) Å²

<r²>	41.006
(<r²>)^1/2	6.404

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at PBE1PBE/3-21G*

	hartrees
Energy at 0K	-168.722841
Energy at 298.15K	-168.726920
HF Energy	-168.722841
Nuclear repulsion energy	69.805088

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3535	3393	5.55
2	A'	3360	3225	8.52
3	A'	3223	3094	11.34
4	A'	1732	1663	160.09
5	A'	1433	1375	0.41
6	A'	1344	1290	15.96
7	A'	1115	1070	270.99
8	A'	1044	1002	107.58
9	A'	578	555	36.29
10	A"	1105	1061	90.11
11	A"	859	824	57.68
12	A"	529	508	120.08

Unscaled Zero Point Vibrational Energy (zpe) 9928.6 cm^-1
Scaled (by 0.9598) Zero Point Vibrational Energy (zpe) 9529.5 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 PBE1PBE/3-21G*

A	B	C
2.24278	0.36377	0.31300

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

Geometric Data calculated at PBE1PBE/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.440
O2	-1.115	-0.378
N3	1.234	0.157
H4	-0.332	1.472
H5	-0.850	-1.335
H6	1.462	-0.852

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3829	1.2661	1.0843	1.9679	1.9512
O2	1.3829		2.4092	2.0093	0.9930	2.6206
N3	1.2661	2.4092		2.0447	2.5630	1.0344
H4	1.0843	2.0093	2.0447		2.8547	2.9359
H5	1.9679	0.9930	2.5630	2.8547		2.3622
H6	1.9512	2.6206	1.0344	2.9359	2.3622

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	110.777	C1	N3	H6	115.665
O2	C1	N3	130.825	O2	C1	H4	108.459
N3	C1	H4	120.715

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.254
2	O	-0.552
3	N	-0.587
4	H	0.263
5	H	0.360
6	H	0.261

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

	x	y	z	Total
	-0.640	-2.249	0.000	2.338
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.824	-2.276	0.000
y	-2.276	-12.710	0.000
z	0.000	0.000	-18.406

Traceless
	x	y	z
x	-7.266	-2.276	0.000
y	-2.276	7.905	0.000
z	0.000	0.000	-0.639

Polar
3z²-r²	-1.279
x²-y²	-10.114
xy	-2.276
xz	0.000
yz	0.000

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

	x	y	z
x	3.703	-0.178	0.000
y	-0.178	3.174	0.000
z	0.000	0.000	1.012

<r²> (average value of r²) Å²

<r²>	41.960
(<r²>)^1/2	6.478