	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: B3LYP/STO-3G

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 B3LYP/STO-3G

	hartrees
Energy at 0K	-167.575282
Energy at 298.15K	-167.579067
HF Energy	-167.575282
Nuclear repulsion energy	68.107234

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 B3LYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3737	3335	12.44
2	A'	3481	3106	12.07
3	A'	3258	2907	5.20
4	A'	1796	1603	65.48
5	A'	1509	1347	27.92
6	A'	1388	1239	39.62
7	A'	1294	1155	63.26
8	A'	1117	997	110.79
9	A'	560	500	1.31
10	A"	1039	927	3.66
11	A"	786	702	35.55
12	A"	392	350	28.77

Unscaled Zero Point Vibrational Energy (zpe) 10178.5 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 9083.2 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 B3LYP/STO-3G

A	B	C
2.29608	0.35006	0.30375

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.404
O2	-1.037	-0.556
N3	1.238	-0.043
H4	-0.336	1.469
H5	-1.887	0.017
H6	1.849	0.840

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.4133	1.3163	1.1164	1.9263	1.8996
O2	1.4133		2.3318	2.1432	1.0254	3.2056
N3	1.3163	2.3318		2.1823	3.1254	1.0737
H4	1.1164	2.1432	2.1823		2.1249	2.2734
H5	1.9263	1.0254	3.1254	2.1249		3.8255
H6	1.8996	3.2056	1.0737	2.2734	3.8255

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	103.196	C1	N3	H6	104.823
O2	C1	N3	117.311	O2	C1	H4	115.325
N3	C1	H4	127.364

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.091
2	O	-0.201
3	N	-0.303
4	H	0.065
5	H	0.201
6	H	0.149

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

	x	y	z	Total
	-1.886	2.828	0.000	3.399
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.990	0.964	0.000
y	0.964	-16.144	0.000
z	0.000	0.000	-16.615

Traceless
	x	y	z
x	2.389	0.964	0.000
y	0.964	-0.841	0.000
z	0.000	0.000	-1.548

Polar
3z²-r²	-3.097
x²-y²	2.153
xy	0.964
xz	0.000
yz	0.000

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

	x	y	z
x	3.718	0.217	0.000
y	0.217	1.553	0.000
z	0.000	0.000	0.433

<r²> (average value of r²) Å²

<r²>	42.483
(<r²>)^1/2	6.518

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-167.586173
Energy at 298.15K	-167.590144
HF Energy	-167.586173
Nuclear repulsion energy	68.641973

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 B3LYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3692	3295	12.80
2	A'	3490	3115	7.72
3	A'	3343	2983	0.27
4	A'	1769	1578	103.99
5	A'	1531	1366	14.83
6	A'	1410	1258	20.60
7	A'	1243	1109	15.90
8	A'	1128	1007	87.80
9	A'	523	467	31.09
10	A"	1054	940	1.01
11	A"	803	717	51.52
12	A"	671	599	84.73

Unscaled Zero Point Vibrational Energy (zpe) 10327.8 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 9216.6 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 B3LYP/STO-3G

A	B	C
2.10807	0.36455	0.31081

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.450
O2	-1.150	-0.349
N3	1.188	-0.118
H4	-0.273	1.528
H5	-0.739	-1.292
H6	1.902	0.681

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.4010	1.3166	1.1115	1.8926	1.9158
O2	1.4010		2.3496	2.0719	1.0288	3.2215
N3	1.3166	2.3496		2.2004	2.2562	1.0717
H4	1.1115	2.0719	2.2004		2.8581	2.3337
H5	1.8926	1.0288	2.2562	2.8581		3.2965
H6	1.9158	3.2215	1.0717	2.3337	3.2965

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	101.216	C1	N3	H6	106.220
O2	C1	N3	119.636	O2	C1	H4	110.581
N3	C1	H4	129.784

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.094
2	O	-0.210
3	N	-0.332
4	H	0.083
5	H	0.215
6	H	0.151

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

	x	y	z	Total
	-0.077	0.851	0.000	0.854
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.144	2.657	0.000
y	2.657	-13.406	0.000
z	0.000	0.000	-16.609

Traceless
	x	y	z
x	-3.136	2.657	0.000
y	2.657	3.970	0.000
z	0.000	0.000	-0.834

Polar
3z²-r²	-1.667
x²-y²	-4.737
xy	2.657
xz	0.000
yz	0.000

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

	x	y	z
x	2.967	0.318	0.000
y	0.318	2.083	0.000
z	0.000	0.000	0.434

<r²> (average value of r²) Å²

<r²>	41.483
(<r²>)^1/2	6.441

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-167.582935
Energy at 298.15K	-167.586860
HF Energy	-167.582935
Nuclear repulsion energy	68.148861

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 B3LYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3685	3289	23.49
2	A'	3413	3046	4.49
3	A'	3402	3036	33.08
4	A'	1749	1561	78.97
5	A'	1508	1346	13.47
6	A'	1471	1313	7.58
7	A'	1246	1112	66.36
8	A'	1109	989	56.03
9	A'	546	487	30.19
10	A"	1123	1002	43.90
11	A"	789	704	5.81
12	A"	559	499	66.29

Unscaled Zero Point Vibrational Energy (zpe) 10299.5 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 9191.3 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 B3LYP/STO-3G

A	B	C
2.10501	0.35029	0.30031

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.455
O2	-1.149	-0.364
N3	1.276	0.132
H4	-0.297	1.522
H5	-0.759	-1.317
H6	1.310	-0.948

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.4106	1.3168	1.1077	1.9279	1.9199
O2	1.4106		2.4750	2.0695	1.0296	2.5271
N3	1.3168	2.4750		2.0999	2.4983	1.0804
H4	1.1077	2.0695	2.0999		2.8766	2.9473
H5	1.9279	1.0296	2.4983	2.8766		2.1018
H6	1.9199	2.5271	1.0804	2.9473	2.1018

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	103.271	C1	N3	H6	106.014
O2	C1	N3	130.279	O2	C1	H4	109.944
N3	C1	H4	119.777

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.088
2	O	-0.204
3	N	-0.302
4	H	0.097
5	H	0.194
6	H	0.127

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

	x	y	z	Total
	-1.061	-1.695	0.000	2.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.271	-1.603	0.000
y	-1.603	-12.797	0.000
z	0.000	0.000	-16.639

Traceless
	x	y	z
x	-6.553	-1.603	0.000
y	-1.603	6.158	0.000
z	0.000	0.000	0.395

Polar
3z²-r²	0.789
x²-y²	-8.474
xy	-1.603
xz	0.000
yz	0.000

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

	x	y	z
x	2.582	-0.159	0.000
y	-0.159	2.367	0.000
z	0.000	0.000	0.476

<r²> (average value of r²) Å²

<r²>	42.269
(<r²>)^1/2	6.501