	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: B1B95/3-21G

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 B1B95/3-21G

	hartrees
Energy at 0K	-168.833597
Energy at 298.15K	-168.837525
HF Energy	-168.833597
Nuclear repulsion energy	70.149020

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3601	3445	25.40
2	A'	3449	3300	2.99
3	A'	3035	2904	73.58
4	A'	1795	1718	133.23
5	A'	1443	1381	7.38
6	A'	1286	1230	141.30
7	A'	1182	1131	37.57
8	A'	1005	962	309.18
9	A'	621	594	2.22
10	A"	1088	1041	3.32
11	A"	839	803	80.74
12	A"	339	324	86.48

Unscaled Zero Point Vibrational Energy (zpe) 9841.4 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 9415.2 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 B1B95/3-21G

A	B	C
2.58942	0.36403	0.31916

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

Geometric Data calculated at B1B95/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.389
O2	-1.003	-0.556
N3	1.199	0.005
H4	-0.364	1.422
H5	-1.885	-0.115
H6	1.880	0.772

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3780	1.2589	1.0950	1.9513	1.9190
O2	1.3780		2.2726	2.0784	0.9858	3.1745
N3	1.2589	2.2726		2.1092	3.0865	1.0255
H4	1.0950	2.0784	2.1092		2.1627	2.3364
H5	1.9513	0.9858	3.0865	2.1627		3.8686
H6	1.9190	3.1745	1.0255	2.3364	3.8686

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	110.174	C1	N3	H6	113.901
O2	C1	N3	118.976	O2	C1	H4	113.885
N3	C1	H4	127.139

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.297
2	O	-0.548
3	N	-0.571
4	H	0.177
5	H	0.370
6	H	0.275

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

	x	y	z	Total
	-1.868	3.495	0.000	3.963
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-12.791	1.407	0.000
y	1.407	-17.916	0.000
z	0.000	0.000	-18.285

Traceless
	x	y	z
x	5.310	1.407	0.000
y	1.407	-2.378	0.000
z	0.000	0.000	-2.931

Polar
3z²-r²	-5.863
x²-y²	5.125
xy	1.407
xz	0.000
yz	0.000

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

	x	y	z
x	4.665	0.087	0.000
y	0.087	2.432	0.000
z	0.000	0.000	0.940

<r²> (average value of r²) Å²

<r²>	41.546
(<r²>)^1/2	6.446

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-168.847300
Energy at 298.15K	-168.851460
HF Energy	-168.847300
Nuclear repulsion energy	70.512759

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3520	3368	16.69
2	A'	3459	3309	2.64
3	A'	3150	3014	37.52
4	A'	1746	1670	168.65
5	A'	1409	1348	5.81
6	A'	1395	1334	45.22
7	A'	1162	1111	89.81
8	A'	1030	985	213.72
9	A'	573	548	56.78
10	A"	1092	1045	1.23
11	A"	835	799	48.47
12	A"	667	638	238.39

Unscaled Zero Point Vibrational Energy (zpe) 10018.2 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 9584.4 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 B1B95/3-21G

A	B	C
2.32505	0.37780	0.32499

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

Geometric Data calculated at B1B95/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.431
O2	-1.116	-0.360
N3	1.159	-0.070
H4	-0.304	1.475
H5	-0.807	-1.304
H6	1.927	0.608

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3683	1.2631	1.0870	1.9137	1.9352
O2	1.3683		2.2941	2.0066	0.9940	3.1937
N3	1.2631	2.2941		2.1278	2.3211	1.0243
H4	1.0870	2.0066	2.1278		2.8242	2.3933
H5	1.9137	0.9940	2.3211	2.8242		3.3360
H6	1.9352	3.1937	1.0243	2.3933	3.3360

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	107.150	C1	N3	H6	115.161
O2	C1	N3	121.297	O2	C1	H4	109.090
N3	C1	H4	129.614

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.296
2	O	-0.560
3	N	-0.615
4	H	0.224
5	H	0.374
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
	0.550	0.979	0.000	1.123
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.061	3.358	0.000
y	3.358	-13.618	0.000
z	0.000	0.000	-18.282

Traceless
	x	y	z
x	-3.111	3.358	0.000
y	3.358	5.054	0.000
z	0.000	0.000	-1.943

Polar
3z²-r²	-3.885
x²-y²	-5.443
xy	3.358
xz	0.000
yz	0.000

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

	x	y	z
x	3.958	0.184	0.000
y	0.184	2.936	0.000
z	0.000	0.000	0.940

<r²> (average value of r²) Å²

<r²>	40.878
(<r²>)^1/2	6.394

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-168.842735
Energy at 298.15K	-168.846815
HF Energy	-168.842735
Nuclear repulsion energy	69.906507

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3536	3383	5.11
2	A'	3365	3219	8.87
3	A'	3233	3093	11.63
4	A'	1735	1660	161.03
5	A'	1434	1372	0.48
6	A'	1337	1279	16.23
7	A'	1109	1061	268.11
8	A'	1041	996	112.72
9	A'	575	550	36.86
10	A"	1107	1059	88.28
11	A"	860	823	57.63
12	A"	527	504	120.89

Unscaled Zero Point Vibrational Energy (zpe) 9929.2 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 9499.2 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 B1B95/3-21G

A	B	C
2.24675	0.36487	0.31390

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

Geometric Data calculated at B1B95/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.440
O2	-1.113	-0.380
N3	1.231	0.159
H4	-0.334	1.469
H5	-0.848	-1.336
H6	1.463	-0.847

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3826	1.2631	1.0813	1.9683	1.9482
O2	1.3826		2.4053	2.0066	0.9911	2.6170
N3	1.2631	2.4053		2.0409	2.5612	1.0320
H4	1.0813	2.0066	2.0409		2.8514	2.9306
H5	1.9683	0.9911	2.5612	2.8514		2.3621
H6	1.9482	2.6170	1.0320	2.9306	2.3621

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	110.960	C1	N3	H6	115.809
O2	C1	N3	130.714	O2	C1	H4	108.440
N3	C1	H4	120.846

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.257
2	O	-0.551
3	N	-0.577
4	H	0.257
5	H	0.358
6	H	0.257

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

	x	y	z	Total
	-0.601	-2.239	0.000	2.318
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.730	-2.278	0.000
y	-2.278	-12.691	0.000
z	0.000	0.000	-18.318

Traceless
	x	y	z
x	-7.225	-2.278	0.000
y	-2.278	7.833	0.000
z	0.000	0.000	-0.607

Polar
3z²-r²	-1.215
x²-y²	-10.039
xy	-2.278
xz	0.000
yz	0.000

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

	x	y	z
x	3.687	-0.181	0.000
y	-0.181	3.168	0.000
z	0.000	0.000	1.006

<r²> (average value of r²) Å²

<r²>	41.833
(<r²>)^1/2	6.468