	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: HF/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 HF/3-21G

	hartrees
Energy at 0K	-167.942362
Energy at 298.15K	-167.946288
HF Energy	-167.942362
Nuclear repulsion energy	70.844025

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 HF/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3917	3548	63.15
2	A'	3667	3321	6.19
3	A'	3234	2929	58.07
4	A'	1936	1753	169.42
5	A'	1576	1427	18.38
6	A'	1375	1245	173.05
7	A'	1259	1140	77.16
8	A'	1081	979	300.46
9	A'	660	598	0.98
10	A"	1216	1101	12.90
11	A"	911	825	68.36
12	A"	267	242	126.33

Unscaled Zero Point Vibrational Energy (zpe) 10549.5 cm^-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 9553.6 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 HF/3-21G

A	B	C
2.72939	0.36665	0.32323

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

Geometric Data calculated at HF/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.381
O2	-0.995	-0.559
N3	1.190	0.027
H4	-0.358	1.399
H5	-1.879	-0.175
H6	1.868	0.774

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3688	1.2416	1.0800	1.9589	1.9088
O2	1.3688		2.2629	2.0597	0.9631	3.1584
N3	1.2416	2.2629		2.0689	3.0755	1.0085
H4	1.0800	2.0597	2.0689		2.1888	2.3119
H5	1.9589	0.9631	3.0755	2.1888		3.8647
H6	1.9088	3.1584	1.0085	2.3119	3.8647

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	113.145	C1	N3	H6	115.669
O2	C1	N3	120.120	O2	C1	H4	113.988
N3	C1	H4	125.892

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.461
2	O	-0.681
3	N	-0.662
4	H	0.190
5	H	0.397
6	H	0.295

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

	x	y	z	Total
	-1.931	3.956	0.000	4.402
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.181	1.420	0.000
y	1.420	-18.086	0.000
z	0.000	0.000	-18.370

Traceless
	x	y	z
x	5.047	1.420	0.000
y	1.420	-2.310	0.000
z	0.000	0.000	-2.737

Polar
3z²-r²	-5.474
x²-y²	4.905
xy	1.420
xz	0.000
yz	0.000

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

	x	y	z
x	4.413	0.027	0.000
y	0.027	2.146	0.000
z	0.000	0.000	0.873

<r²> (average value of r²) Å²

<r²>	41.286
(<r²>)^1/2	6.425

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at HF/3-21G

	hartrees
Energy at 0K	-167.956830
Energy at 298.15K	-167.961068
HF Energy	-167.956830
Nuclear repulsion energy	71.171949

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 HF/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3867	3502	55.81
2	A'	3682	3335	8.16
3	A'	3331	3016	33.34
4	A'	1889	1711	225.87
5	A'	1537	1392	42.87
6	A'	1486	1345	37.23
7	A'	1256	1137	94.10
8	A'	1096	993	265.18
9	A'	622	563	61.20
10	A"	1217	1102	2.68
11	A"	915	829	57.27
12	A"	639	579	294.65

Unscaled Zero Point Vibrational Energy (zpe) 10767.5 cm^-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 9751.0 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 HF/3-21G

A	B	C
2.42175	0.38072	0.32900

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

Geometric Data calculated at HF/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.423
O2	-1.105	-0.371
N3	1.153	-0.047
H4	-0.296	1.455
H5	-0.850	-1.306
H6	1.912	0.615

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3607	1.2453	1.0736	1.9267	1.9218
O2	1.3607		2.2811	1.9972	0.9689	3.1742
N3	1.2453	2.2811		2.0873	2.3660	1.0074
H4	1.0736	1.9972	2.0873		2.8160	2.3626
H5	1.9267	0.9689	2.3660	2.8160		3.3647
H6	1.9218	3.1742	1.0074	2.3626	3.3647

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	110.468	C1	N3	H6	116.712
O2	C1	N3	122.105	O2	C1	H4	109.700
N3	C1	H4	128.194

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.466
2	O	-0.697
3	N	-0.714
4	H	0.237
5	H	0.408
6	H	0.301

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

	x	y	z	Total
	0.613	1.263	0.000	1.404
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.874	3.510	0.000
y	3.510	-13.421	0.000
z	0.000	0.000	-18.357

Traceless
	x	y	z
x	-3.985	3.510	0.000
y	3.510	5.694	0.000
z	0.000	0.000	-1.709

Polar
3z²-r²	-3.419
x²-y²	-6.453
xy	3.510
xz	0.000
yz	0.000

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

	x	y	z
x	3.741	0.059	0.000
y	0.059	2.595	0.000
z	0.000	0.000	0.864

<r²> (average value of r²) Å²

<r²>	40.687
(<r²>)^1/2	6.379

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at HF/3-21G

	hartrees
Energy at 0K	-167.951778
Energy at 298.15K	-167.955914
HF Energy	-167.951778
Nuclear repulsion energy	70.732930

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 HF/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3871	3506	27.06
2	A'	3611	3270	2.34
3	A'	3405	3084	16.14
4	A'	1875	1698	212.95
5	A'	1541	1395	2.34
6	A'	1430	1295	30.32
7	A'	1201	1087	301.22
8	A'	1115	1010	135.73
9	A'	625	566	45.34
10	A"	1215	1100	80.27
11	A"	953	863	107.76
12	A"	476	431	162.09

Unscaled Zero Point Vibrational Energy (zpe) 10658.9 cm^-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 9652.7 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 HF/3-21G

A	B	C
2.24945	0.37556	0.32182

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

Geometric Data calculated at HF/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.447
O2	-1.092	-0.385
N3	1.212	0.156
H4	-0.329	1.463
H5	-0.872	-1.327
H6	1.458	-0.826

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3732	1.2460	1.0681	1.9768	1.9360
O2	1.3732		2.3667	1.9995	0.9672	2.5885
N3	1.2460	2.3667		2.0205	2.5578	1.0130
H4	1.0681	1.9995	2.0205		2.8424	2.9046
H5	1.9768	0.9672	2.5578	2.8424		2.3838
H6	1.9360	2.5885	1.0130	2.9046	2.3838

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	114.151	C1	N3	H6	117.594
O2	C1	N3	129.204	O2	C1	H4	109.341
N3	C1	H4	121.455

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.438
2	O	-0.692
3	N	-0.684
4	H	0.268
5	H	0.390
6	H	0.280

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

	x	y	z	Total
	-0.582	-2.189	0.000	2.265
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.668	-2.553	0.000
y	-2.553	-12.577	0.000
z	0.000	0.000	-18.380

Traceless
	x	y	z
x	-8.189	-2.553	0.000
y	-2.553	8.447	0.000
z	0.000	0.000	-0.258

Polar
3z²-r²	-0.515
x²-y²	-11.091
xy	-2.553
xz	0.000
yz	0.000

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

	x	y	z
x	3.472	-0.332	0.000
y	-0.332	2.847	0.000
z	0.000	0.000	0.935

<r²> (average value of r²) Å²

<r²>	41.331
(<r²>)^1/2	6.429