	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/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 HF/6-31G

	hartrees
Energy at 0K	-168.811887
Energy at 298.15K	-168.815888
HF Energy	-168.811887
Nuclear repulsion energy	70.944493

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4060	3666	91.04
2	A'	3766	3400	9.48
3	A'	3276	2958	47.87
4	A'	1938	1750	212.23
5	A'	1574	1422	22.16
6	A'	1388	1253	187.22
7	A'	1257	1135	70.06
8	A'	1099	992	281.44
9	A'	662	597	1.66
10	A"	1201	1084	14.46
11	A"	916	827	82.94
12	A"	330	298	151.54

Unscaled Zero Point Vibrational Energy (zpe) 10732.6 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 9690.5 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 HF/6-31G

A	B	C
2.74094	0.36701	0.32367

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

Geometric Data calculated at HF/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.381
O2	-1.001	-0.541
N3	1.193	0.011
H4	-0.338	1.406
H5	-1.880	-0.184
H6	1.876	0.745

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3607	1.2487	1.0794	1.9630	1.9105
O2	1.3607		2.2618	2.0566	0.9489	3.1505
N3	1.2487	2.2618		2.0712	3.0787	1.0022
H4	1.0794	2.0566	2.0712		2.2146	2.3106
H5	1.9630	0.9489	3.0787	2.2146		3.8685
H6	1.9105	3.1505	1.0022	2.3106	3.8685

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	115.240	C1	N3	H6	115.719
O2	C1	N3	120.110	O2	C1	H4	114.390
N3	C1	H4	125.499

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.357
2	O	-0.691
3	N	-0.557
4	H	0.167
5	H	0.420
6	H	0.304

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

	x	y	z	Total
	-2.027	4.240	0.000	4.700
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.213	1.526	0.000
y	1.526	-18.575	0.000
z	0.000	0.000	-18.799

Traceless
	x	y	z
x	5.474	1.526	0.000
y	1.526	-2.569	0.000
z	0.000	0.000	-2.905

Polar
3z²-r²	-5.810
x²-y²	5.362
xy	1.526
xz	0.000
yz	0.000

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

	x	y	z
x	4.674	-0.053	0.000
y	-0.053	2.412	0.000
z	0.000	0.000	1.123

<r²> (average value of r²) Å²

<r²>	41.445
(<r²>)^1/2	6.438

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-168.825699
Energy at 298.15K	-168.829941
HF Energy	-168.825699
Nuclear repulsion energy	71.253476

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3989	3601	78.35
2	A'	3785	3417	12.52
3	A'	3374	3047	23.65
4	A'	1890	1707	278.61
5	A'	1536	1387	51.09
6	A'	1476	1333	22.01
7	A'	1268	1145	119.25
8	A'	1116	1007	250.49
9	A'	623	563	62.77
10	A"	1203	1086	3.47
11	A"	921	831	68.17
12	A"	648	585	335.30

Unscaled Zero Point Vibrational Energy (zpe) 10914.2 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 9854.4 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/6-31G

A	B	C
2.41794	0.38137	0.32941

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

Geometric Data calculated at HF/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.424
O2	-1.104	-0.358
N3	1.155	-0.062
H4	-0.277	1.461
H5	-0.898	-1.290
H6	1.920	0.584

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3525	1.2531	1.0729	1.9349	1.9264
O2	1.3525		2.2780	1.9977	0.9545	3.1667
N3	1.2531	2.2780		2.0900	2.3923	1.0010
H4	1.0729	1.9977	2.0900		2.8199	2.3650
H5	1.9349	0.9545	2.3923	2.8199		3.3840
H6	1.9264	3.1667	1.0010	2.3650	3.3840

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	112.870	C1	N3	H6	116.998
O2	C1	N3	121.869	O2	C1	H4	110.369
N3	C1	H4	127.762

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.398
2	O	-0.717
3	N	-0.631
4	H	0.202
5	H	0.435
6	H	0.313

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

	x	y	z	Total
	0.611	1.386	0.000	1.514
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.321	3.935	0.000
y	3.935	-13.670	0.000
z	0.000	0.000	-18.791

Traceless
	x	y	z
x	-4.090	3.935	0.000
y	3.935	5.886	0.000
z	0.000	0.000	-1.796

Polar
3z²-r²	-3.591
x²-y²	-6.651
xy	3.935
xz	0.000
yz	0.000

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

	x	y	z
x	4.086	-0.042	0.000
y	-0.042	2.771	0.000
z	0.000	0.000	1.106

<r²> (average value of r²) Å²

<r²>	40.909
(<r²>)^1/2	6.396

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-168.818820
Energy at 298.15K	-168.822951
HF Energy	-168.818820
Nuclear repulsion energy	70.751984

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4006	3617	48.75
2	A'	3708	3348	7.13
3	A'	3453	3118	10.14
4	A'	1875	1693	271.28
5	A'	1530	1381	0.50
6	A'	1406	1269	33.41
7	A'	1187	1072	350.04
8	A'	1131	1021	99.22
9	A'	620	560	43.98
10	A"	1202	1085	96.52
11	A"	949	857	122.09
12	A"	482	436	183.58

Unscaled Zero Point Vibrational Energy (zpe) 10774.2 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 9728.1 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 HF/6-31G

A	B	C
2.24602	0.37527	0.32155

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

Geometric Data calculated at HF/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.448
O2	-1.093	-0.375
N3	1.215	0.141
H4	-0.314	1.469
H5	-0.920	-1.312
H6	1.467	-0.833

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3679	1.2535	1.0674	1.9861	1.9480
O2	1.3679		2.3647	2.0012	0.9527	2.6004
N3	1.2535	2.3647		2.0248	2.5828	1.0062
H4	1.0674	2.0012	2.0248		2.8458	2.9102
H5	1.9861	0.9527	2.5828	2.8458		2.4349
H6	1.9480	2.6004	1.0062	2.9102	2.4349

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	116.578	C1	N3	H6	118.687
O2	C1	N3	128.815	O2	C1	H4	109.910
N3	C1	H4	121.276

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.390
2	O	-0.723
3	N	-0.603
4	H	0.224
5	H	0.417
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
	-0.639	-2.293	0.000	2.381
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.455	-2.560	0.000
y	-2.560	-12.641	0.000
z	0.000	0.000	-18.794

Traceless
	x	y	z
x	-8.738	-2.560	0.000
y	-2.560	8.984	0.000
z	0.000	0.000	-0.246

Polar
3z²-r²	-0.492
x²-y²	-11.814
xy	-2.560
xz	0.000
yz	0.000

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

	x	y	z
x	3.904	-0.304	0.000
y	-0.304	2.960	0.000
z	0.000	0.000	1.161

<r²> (average value of r²) Å²

<r²>	41.661
(<r²>)^1/2	6.455