	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: LSDA/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 LSDA/6-31G

	hartrees
Energy at 0K	-168.913497
Energy at 298.15K	-168.917455
HF Energy	-168.913497
Nuclear repulsion energy	70.070616

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 LSDA/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3579	3507	28.84
2	A'	3445	3375	9.76
3	A'	2945	2885	82.92
4	A'	1770	1734	167.54
5	A'	1391	1363	6.89
6	A'	1237	1212	161.68
7	A'	1147	1124	23.02
8	A'	951	931	312.66
9	A'	615	603	5.06
10	A"	1025	1005	2.16
11	A"	809	793	105.40
12	A"	414	405	91.88

Unscaled Zero Point Vibrational Energy (zpe) 9664.2 cm^-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 9468.0 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 LSDA/6-31G

A	B	C
2.58587	0.36368	0.31884

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

Geometric Data calculated at LSDA/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.387
O2	-1.009	-0.537
N3	1.202	-0.014
H4	-0.355	1.439
H5	-1.895	-0.105
H6	1.908	0.736

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3676	1.2669	1.1100	1.9581	1.9398
O2	1.3676		2.2716	2.0806	0.9862	3.1824
N3	1.2669	2.2716		2.1292	3.0986	1.0300
H4	1.1100	2.0806	2.1292		2.1805	2.3698
H5	1.9581	0.9862	3.0986	2.1805		3.8954
H6	1.9398	3.1824	1.0300	2.3698	3.8954

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	111.557	C1	N3	H6	114.857
O2	C1	N3	119.090	O2	C1	H4	113.818
N3	C1	H4	127.092

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.104
2	O	-0.488
3	N	-0.427
4	H	0.138
5	H	0.388
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
	-1.915	3.563	0.000	4.045
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-12.502	1.575	0.000
y	1.575	-18.585	0.000
z	0.000	0.000	-18.770

Traceless
	x	y	z
x	6.176	1.575	0.000
y	1.575	-2.949	0.000
z	0.000	0.000	-3.226

Polar
3z²-r²	-6.453
x²-y²	6.083
xy	1.575
xz	0.000
yz	0.000

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

	x	y	z
x	5.247	0.011	0.000
y	0.011	2.916	0.000
z	0.000	0.000	1.221

<r²> (average value of r²) Å²

<r²>	41.817
(<r²>)^1/2	6.467

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at LSDA/6-31G

	hartrees
Energy at 0K	-168.926580
Energy at 298.15K	-168.930703
HF Energy	-168.926580
Nuclear repulsion energy	70.435060

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 LSDA/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3456	3386	12.43
2	A'	3446	3376	10.75
3	A'	3081	3018	33.10
4	A'	1717	1683	191.21
5	A'	1353	1326	9.56
6	A'	1337	1309	21.28
7	A'	1130	1107	142.81
8	A'	990	970	173.08
9	A'	562	551	62.96
10	A"	1030	1009	3.79
11	A"	807	791	37.12
12	A"	687	673	271.55

Unscaled Zero Point Vibrational Energy (zpe) 9798.0 cm^-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 9599.1 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 LSDA/6-31G

A	B	C
2.29552	0.37887	0.32520

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

Geometric Data calculated at LSDA/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.432
O2	-1.118	-0.337
N3	1.159	-0.094
H4	-0.285	1.495
H5	-0.837	-1.293
H6	1.955	0.557

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3571	1.2729	1.1003	1.9176	1.9590
O2	1.3571		2.2895	2.0125	0.9968	3.2005
N3	1.2729	2.2895		2.1473	2.3277	1.0291
H4	1.1003	2.0125	2.1473		2.8423	2.4284
H5	1.9176	0.9968	2.3277	2.8423		3.3493
H6	1.9590	3.2005	1.0291	2.4284	3.3493

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.136	C1	N3	H6	116.247
O2	C1	N3	121.019	O2	C1	H4	109.520
N3	C1	H4	129.460

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.128
2	O	-0.502
3	N	-0.485
4	H	0.181
5	H	0.388
6	H	0.291

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

	x	y	z	Total
	0.599	0.939	0.000	1.114
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.173	3.754	0.000
y	3.754	-14.112	0.000
z	0.000	0.000	-18.768

Traceless
	x	y	z
x	-2.733	3.754	0.000
y	3.754	4.859	0.000
z	0.000	0.000	-2.126

Polar
3z²-r²	-4.252
x²-y²	-5.061
xy	3.754
xz	0.000
yz	0.000

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

	x	y	z
x	4.508	0.174	0.000
y	0.174	3.408	0.000
z	0.000	0.000	1.219

<r²> (average value of r²) Å²

<r²>	41.148
(<r²>)^1/2	6.415

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at LSDA/6-31G

	hartrees
Energy at 0K	-168.920032
Energy at 298.15K	-168.924073
HF Energy	-168.920032
Nuclear repulsion energy	69.704662

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 LSDA/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3493	3422	7.07
2	A'	3348	3280	11.20
3	A'	3162	3098	7.41
4	A'	1711	1676	199.90
5	A'	1373	1345	0.48
6	A'	1257	1231	12.25
7	A'	1036	1015	249.24
8	A'	1002	982	149.13
9	A'	557	545	35.36
10	A"	1042	1021	99.29
11	A"	828	812	64.33
12	A"	558	547	117.08

Unscaled Zero Point Vibrational Energy (zpe) 9683.0 cm^-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 9486.5 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 LSDA/6-31G

A	B	C
2.23279	0.36308	0.31230

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

Geometric Data calculated at LSDA/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.438
O2	-1.117	-0.364
N3	1.237	0.142
H4	-0.320	1.485
H5	-0.888	-1.330
H6	1.489	-0.865

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3753	1.2721	1.0947	1.9781	1.9785
O2	1.3753		2.4082	2.0129	0.9928	2.6541
N3	1.2721	2.4082		2.0567	2.5847	1.0376
H4	1.0947	2.0129	2.0567		2.8710	2.9656
H5	1.9781	0.9928	2.5847	2.8710		2.4219
H6	1.9785	2.6541	1.0376	2.9656	2.4219

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	112.292	C1	N3	H6	117.515
O2	C1	N3	130.874	O2	C1	H4	108.634
N3	C1	H4	120.492

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.083
2	O	-0.496
3	N	-0.431
4	H	0.207
5	H	0.372
6	H	0.265

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

	x	y	z	Total
	-0.602	-2.423	0.000	2.497
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.174	-2.162	0.000
y	-2.162	-12.915	0.000
z	0.000	0.000	-18.796

Traceless
	x	y	z
x	-7.319	-2.162	0.000
y	-2.162	8.070	0.000
z	0.000	0.000	-0.751

Polar
3z²-r²	-1.502
x²-y²	-10.260
xy	-2.162
xz	0.000
yz	0.000

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

	x	y	z
x	4.323	-0.067	0.000
y	-0.067	3.628	0.000
z	0.000	0.000	1.268

<r²> (average value of r²) Å²

<r²>	42.307
(<r²>)^1/2	6.504