	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: BLYP/6-311G**

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 BLYP/6-311G**

	hartrees
Energy at 0K	-169.873940
Energy at 298.15K	-169.877891
HF Energy	-169.873940
Nuclear repulsion energy	70.112748

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 BLYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3694	3680	42.75
2	A'	3404	3390	2.24
3	A'	2909	2898	87.20
4	A'	1689	1682	161.92
5	A'	1378	1372	12.51
6	A'	1290	1285	142.12
7	A'	1155	1150	65.04
8	A'	1009	1005	212.81
9	A'	600	597	1.02
10	A"	994	990	3.45
11	A"	799	796	63.51
12	A"	399	398	59.88

Unscaled Zero Point Vibrational Energy (zpe) 9658.7 cm^-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 9621.0 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 BLYP/6-311G**

A	B	C
2.56416	0.36376	0.31856

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

Geometric Data calculated at BLYP/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.383
O2	-1.009	-0.549
N3	1.208	-0.008
H4	-0.360	1.428
H5	-1.860	-0.078
H6	1.837	0.802

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3732	1.2696	1.1059	1.9160	1.8843
O2	1.3732		2.2820	2.0808	0.9725	3.1504
N3	1.2696	2.2820		2.1267	3.0686	1.0258
H4	1.1059	2.0808	2.1267		2.1253	2.2847
H5	1.9160	0.9725	3.0686	2.1253		3.8001
H6	1.8843	3.1504	1.0258	2.2847	3.8001

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.317	C1	N3	H6	109.893
O2	C1	N3	119.360	O2	C1	H4	113.703
N3	C1	H4	126.937

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.108
2	O	-0.258
3	N	-0.311
4	H	0.059
5	H	0.236
6	H	0.166

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

	x	y	z	Total
	-1.963	3.021	0.000	3.603
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.050	1.230	0.000
y	1.230	-17.988	0.000
z	0.000	0.000	-18.743

Traceless
	x	y	z
x	4.315	1.230	0.000
y	1.230	-1.592	0.000
z	0.000	0.000	-2.724

Polar
3z²-r²	-5.447
x²-y²	3.938
xy	1.230
xz	0.000
yz	0.000

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

	x	y	z
x	5.242	0.032	0.000
y	0.032	3.178	0.000
z	0.000	0.000	1.837

<r²> (average value of r²) Å²

<r²>	41.873
(<r²>)^1/2	6.471

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at BLYP/6-311G**

	hartrees
Energy at 0K	-169.883693
Energy at 298.15K	-169.887807
HF Energy	-169.883693
Nuclear repulsion energy	70.469918

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 BLYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3577	3563	23.34
2	A'	3401	3388	1.27
3	A'	3004	2993	45.47
4	A'	1658	1652	222.65
5	A'	1354	1349	20.34
6	A'	1338	1333	9.99
7	A'	1158	1154	77.94
8	A'	1023	1019	186.87
9	A'	570	568	45.17
10	A"	1005	1001	1.40
11	A"	800	797	25.88
12	A"	636	634	170.06

Unscaled Zero Point Vibrational Energy (zpe) 9762.9 cm^-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 9724.8 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 BLYP/6-311G**

A	B	C
2.32765	0.37646	0.32405

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

Geometric Data calculated at BLYP/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.423
O2	-1.122	-0.349
N3	1.168	-0.085
H4	-0.286	1.485
H5	-0.805	-1.278
H6	1.888	0.645

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3621	1.2740	1.0994	1.8820	1.9011
O2	1.3621		2.3049	2.0157	0.9811	3.1699
N3	1.2740	2.3049		2.1401	2.3053	1.0258
H4	1.0994	2.0157	2.1401		2.8111	2.3307
H5	1.8820	0.9811	2.3053	2.8111		3.3091
H6	1.9011	3.1699	1.0258	2.3307	3.3091

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.716	C1	N3	H6	111.052
O2	C1	N3	121.905	O2	C1	H4	109.481
N3	C1	H4	128.614

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.136
2	O	-0.277
3	N	-0.360
4	H	0.092
5	H	0.236
6	H	0.173

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

	x	y	z	Total
	0.112	0.924	0.000	0.931
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.528	3.152	0.000
y	3.152	-14.302	0.000
z	0.000	0.000	-18.746

Traceless
	x	y	z
x	-3.004	3.152	0.000
y	3.152	4.835	0.000
z	0.000	0.000	-1.831

Polar
3z²-r²	-3.663
x²-y²	-5.226
xy	3.152
xz	0.000
yz	0.000

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

	x	y	z
x	4.654	0.179	0.000
y	0.179	3.668	0.000
z	0.000	0.000	1.824

<r²> (average value of r²) Å²

<r²>	41.214
(<r²>)^1/2	6.420

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at BLYP/6-311G**

	hartrees
Energy at 0K	-169.878950
Energy at 298.15K	-169.882996
HF Energy	-169.878950
Nuclear repulsion energy	69.960629

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 BLYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3617	3603	13.97
2	A'	3309	3296	9.58
3	A'	3074	3062	14.56
4	A'	1654	1647	225.68
5	A'	1378	1373	0.32
6	A'	1303	1298	29.95
7	A'	1094	1090	202.69
8	A'	1020	1016	91.74
9	A'	563	561	31.65
10	A"	1032	1028	74.74
11	A"	812	809	40.76
12	A"	534	532	70.30

Unscaled Zero Point Vibrational Energy (zpe) 9694.6 cm^-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 9656.8 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 BLYP/6-311G**

A	B	C
2.23394	0.36643	0.31479

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

Geometric Data calculated at BLYP/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.440
O2	-1.115	-0.368
N3	1.238	0.142
H4	-0.321	1.486
H5	-0.823	-1.301
H6	1.397	-0.878

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3767	1.2731	1.0944	1.9261	1.9211
O2	1.3767		2.4071	2.0168	0.9779	2.5632
N3	1.2731	2.4071		2.0584	2.5160	1.0331
H4	1.0944	2.0168	2.0584		2.8324	2.9233
H5	1.9261	0.9779	2.5160	2.8324		2.2600
H6	1.9211	2.5632	1.0331	2.9233	2.2600

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.584	C1	N3	H6	112.407
O2	C1	N3	130.532	O2	C1	H4	108.864
N3	C1	H4	120.604

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.111
2	O	-0.275
3	N	-0.326
4	H	0.125
5	H	0.222
6	H	0.144

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

	x	y	z	Total
	-0.864	-1.838	0.000	2.031
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.826	-1.931	0.000
y	-1.931	-13.356	0.000
z	0.000	0.000	-18.740

Traceless
	x	y	z
x	-6.778	-1.931	0.000
y	-1.931	7.427	0.000
z	0.000	0.000	-0.649

Polar
3z²-r²	-1.298
x²-y²	-9.470
xy	-1.931
xz	0.000
yz	0.000

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

	x	y	z
x	4.433	-0.079	0.000
y	-0.079	3.814	0.000
z	0.000	0.000	1.852

<r²> (average value of r²) Å²

<r²>	41.892
(<r²>)^1/2	6.472