	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/6-31G(2df,p)

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/6-31G(2df,p)

	hartrees
Energy at 0K	-169.831896
Energy at 298.15K	-169.835855
HF Energy	-169.831896
Nuclear repulsion energy	70.161796

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3683	3663	38.90
2	A'	3403	3385	1.85
3	A'	2924	2908	72.36
4	A'	1702	1692	158.77
5	A'	1375	1368	11.58
6	A'	1294	1287	142.73
7	A'	1161	1154	46.72
8	A'	1021	1015	201.60
9	A'	597	594	1.51
10	A"	994	989	4.15
11	A"	802	798	55.24
12	A"	410	408	51.91

Unscaled Zero Point Vibrational Energy (zpe) 9683.1 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 9629.8 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/6-31G(2df,p)

A	B	C
2.56591	0.36454	0.31919

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.382
O2	-1.010	-0.541
N3	1.208	-0.017
H4	-0.355	1.430
H5	-1.859	-0.065
H6	1.843	0.790

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3681	1.2719	1.1067	1.9125	1.8874
O2	1.3681		2.2794	2.0765	0.9730	3.1482
N3	1.2719	2.2794		2.1298	3.0678	1.0265
H4	1.1067	2.0765	2.1298		2.1209	2.2892
H5	1.9125	0.9730	3.0678	2.1209		3.7997
H6	1.8874	3.1482	1.0265	2.2892	3.7997

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.370	C1	N3	H6	109.945
O2	C1	N3	119.356	O2	C1	H4	113.668
N3	C1	H4	126.977

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.086
2	O	-0.282
3	N	-0.372
4	H	0.071
5	H	0.285
6	H	0.212

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

	x	y	z	Total
	-1.984	2.774	0.000	3.410
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.917	1.118	0.000
y	1.118	-17.662	0.000
z	0.000	0.000	-18.386

Traceless
	x	y	z
x	4.107	1.118	0.000
y	1.118	-1.510	0.000
z	0.000	0.000	-2.596

Polar
3z²-r²	-5.193
x²-y²	3.745
xy	1.118
xz	0.000
yz	0.000

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

	x	y	z
x	5.144	0.102	0.000
y	0.102	3.141	0.000
z	0.000	0.000	1.886

<r²> (average value of r²) Å²

<r²>	41.651
(<r²>)^1/2	6.454

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-169.840271
Energy at 298.15K	-169.844378
HF Energy	-169.840271
Nuclear repulsion energy	70.480280

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3568	3549	21.66
2	A'	3398	3379	0.96
3	A'	3011	2994	40.58
4	A'	1668	1659	210.86
5	A'	1350	1342	12.16
6	A'	1347	1339	20.95
7	A'	1154	1148	77.13
8	A'	1035	1029	162.34
9	A'	567	564	41.59
10	A"	1007	1001	0.41
11	A"	803	799	23.06
12	A"	630	627	148.33

Unscaled Zero Point Vibrational Energy (zpe) 9768.8 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 9715.0 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/6-31G(2df,p)

A	B	C
2.33289	0.37639	0.32410

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.421
O2	-1.122	-0.344
N3	1.169	-0.090
H4	-0.283	1.485
H5	-0.810	-1.274
H6	1.889	0.643

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3587	1.2760	1.1009	1.8793	1.9015
O2	1.3587		2.3056	2.0127	0.9814	3.1687
N3	1.2760	2.3056		2.1425	2.3063	1.0267
H4	1.1009	2.0127	2.1425		2.8094	2.3297
H5	1.8793	0.9814	2.3063	2.8094		3.3100
H6	1.9015	3.1687	1.0267	2.3297	3.3100

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.715	C1	N3	H6	110.871
O2	C1	N3	122.084	O2	C1	H4	109.381
N3	C1	H4	128.535

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.117
2	O	-0.287
3	N	-0.427
4	H	0.099
5	H	0.284
6	H	0.214

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

	x	y	z	Total
	-0.072	0.785	0.000	0.789
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.029	2.953	0.000
y	2.953	-14.189	0.000
z	0.000	0.000	-18.371

Traceless
	x	y	z
x	-2.749	2.953	0.000
y	2.953	4.511	0.000
z	0.000	0.000	-1.762

Polar
3z²-r²	-3.523
x²-y²	-4.840
xy	2.953
xz	0.000
yz	0.000

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

	x	y	z
x	4.584	0.226	0.000
y	0.226	3.594	0.000
z	0.000	0.000	1.883

<r²> (average value of r²) Å²

<r²>	41.003
(<r²>)^1/2	6.403

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-169.835860
Energy at 298.15K	-169.839909
HF Energy	-169.835860
Nuclear repulsion energy	70.023020

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3606	3587	12.80
2	A'	3310	3292	7.91
3	A'	3084	3067	14.25
4	A'	1663	1654	209.72
5	A'	1376	1369	0.68
6	A'	1315	1308	24.11
7	A'	1088	1082	200.80
8	A'	1034	1028	74.48
9	A'	564	561	28.71
10	A"	1037	1031	54.65
11	A"	815	810	37.18
12	A"	540	537	64.42

Unscaled Zero Point Vibrational Energy (zpe) 9715.5 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 9662.1 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 BLYP/6-31G(2df,p)

A	B	C
2.23814	0.36726	0.31549

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.438
O2	-1.115	-0.361
N3	1.238	0.136
H4	-0.317	1.488
H5	-0.822	-1.294
H6	1.389	-0.887

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3718	1.2750	1.0960	1.9176	1.9196
O2	1.3718		2.4052	2.0135	0.9782	2.5583
N3	1.2750	2.4052		2.0607	2.5078	1.0334
H4	1.0960	2.0135	2.0607		2.8273	2.9235
H5	1.9176	0.9782	2.5078	2.8273		2.2478
H6	1.9196	2.5583	1.0334	2.9235	2.2478

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.203	C1	N3	H6	112.104
O2	C1	N3	130.622	O2	C1	H4	108.842
N3	C1	H4	120.536

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.137
2	O	-0.298
3	N	-0.417
4	H	0.121
5	H	0.270
6	H	0.187

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

	x	y	z	Total
	-0.968	-1.731	0.000	1.983
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.127	-1.742	0.000
y	-1.742	-13.288	0.000
z	0.000	0.000	-18.358

Traceless
	x	y	z
x	-6.304	-1.742	0.000
y	-1.742	6.955	0.000
z	0.000	0.000	-0.650

Polar
3z²-r²	-1.301
x²-y²	-8.839
xy	-1.742
xz	0.000
yz	0.000

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

	x	y	z
x	4.312	-0.119	0.000
y	-0.119	3.821	0.000
z	0.000	0.000	1.906

<r²> (average value of r²) Å²

<r²>	41.579
(<r²>)^1/2	6.448