	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

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

	hartrees
Energy at 0K	-169.755135
Energy at 298.15K	-169.759050
HF Energy	-169.755135
Nuclear repulsion energy	69.147984

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3492	3466	11.48
2	A'	3352	3327	3.75
3	A'	2946	2924	82.30
4	A'	1694	1681	136.80
5	A'	1382	1372	8.91
6	A'	1250	1240	123.72
7	A'	1129	1121	52.98
8	A'	951	944	281.65
9	A'	595	590	2.81
10	A"	1008	1000	2.92
11	A"	802	795	86.20
12	A"	390	387	79.73

Unscaled Zero Point Vibrational Energy (zpe) 9494.3 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 9422.1 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

A	B	C
2.49164	0.35406	0.31001

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

Geometric Data calculated at BLYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.399
O2	-1.019	-0.561
N3	1.218	-0.000
H4	-0.370	1.442
H5	-1.905	-0.119
H6	1.900	0.776

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.4005	1.2817	1.1059	1.9740	1.9374
O2	1.4005		2.3060	2.1057	0.9900	3.2111
N3	1.2817	2.3060		2.1446	3.1247	1.0340
H4	1.1059	2.1057	2.1446		2.1893	2.3654
H5	1.9740	0.9900	3.1247	2.1893		3.9090
H6	1.9374	3.2111	1.0340	2.3654	3.9090

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	110.155	C1	N3	H6	113.137
O2	C1	N3	118.506	O2	C1	H4	113.797
N3	C1	H4	127.697

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.173
2	O	-0.475
3	N	-0.403
4	H	0.104
5	H	0.353
6	H	0.248

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

	x	y	z	Total
	-1.845	3.470	0.000	3.930
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.189	1.463	0.000
y	1.463	-18.490	0.000
z	0.000	0.000	-18.647

Traceless
	x	y	z
x	5.379	1.463	0.000
y	1.463	-2.571	0.000
z	0.000	0.000	-2.808

Polar
3z²-r²	-5.616
x²-y²	5.300
xy	1.463
xz	0.000
yz	0.000

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

	x	y	z
x	5.344	0.096	0.000
y	0.096	2.960	0.000
z	0.000	0.000	1.209

<r²> (average value of r²) Å²

<r²>	42.713
(<r²>)^1/2	6.536

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-169.766701
Energy at 298.15K	-169.770789
HF Energy	-169.766701
Nuclear repulsion energy	69.491307

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3401	3375	5.71
2	A'	3360	3335	4.08
3	A'	3068	3045	39.27
4	A'	1644	1631	170.26
5	A'	1357	1347	9.54
6	A'	1328	1318	38.94
7	A'	1123	1114	74.59
8	A'	977	969	200.36
9	A'	556	552	47.75
10	A"	1015	1007	2.66
11	A"	798	792	48.00
12	A"	646	641	223.70

Unscaled Zero Point Vibrational Energy (zpe) 9636.4 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 9563.1 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

A	B	C
2.25733	0.36620	0.31508

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

Geometric Data calculated at BLYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.439
O2	-1.133	-0.363
N3	1.180	-0.075
H4	-0.308	1.492
H5	-0.838	-1.316
H6	1.947	0.617

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3880	1.2872	1.0975	1.9448	1.9553
O2	1.3880		2.3310	2.0307	0.9976	3.2322
N3	1.2872	2.3310		2.1610	2.3695	1.0329
H4	1.0975	2.0307	2.1610		2.8581	2.4187
H5	1.9448	0.9976	2.3695	2.8581		3.3904
H6	1.9553	3.2322	1.0329	2.4187	3.3904

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.103	C1	N3	H6	114.423
O2	C1	N3	121.189	O2	C1	H4	109.011
N3	C1	H4	129.800

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.197
2	O	-0.492
3	N	-0.454
4	H	0.138
5	H	0.358
6	H	0.253

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

	x	y	z	Total
	0.508	0.973	0.000	1.097
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.595	3.555	0.000
y	3.555	-14.110	0.000
z	0.000	0.000	-18.648

Traceless
	x	y	z
x	-3.216	3.555	0.000
y	3.555	5.011	0.000
z	0.000	0.000	-1.795

Polar
3z²-r²	-3.591
x²-y²	-5.485
xy	3.555
xz	0.000
yz	0.000

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

	x	y	z
x	4.613	0.240	0.000
y	0.240	3.450	0.000
z	0.000	0.000	1.203

<r²> (average value of r²) Å²

<r²>	42.095
(<r²>)^1/2	6.488

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-169.762004
Energy at 298.15K	-169.765997
HF Energy	-169.762004
Nuclear repulsion energy	68.721604

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3427	3400	4.49
2	A'	3273	3248	18.68
3	A'	3160	3136	9.05
4	A'	1633	1620	165.71
5	A'	1389	1378	0.02
6	A'	1257	1248	16.44
7	A'	1058	1050	236.73
8	A'	956	949	127.67
9	A'	539	535	29.82
10	A"	1041	1033	93.49
11	A"	806	800	42.67
12	A"	526	522	111.91

Unscaled Zero Point Vibrational Energy (zpe) 9532.2 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 9459.8 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

A	B	C
2.20460	0.34977	0.30187

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

Geometric Data calculated at BLYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.446
O2	-1.134	-0.393
N3	1.256	0.169
H4	-0.344	1.481
H5	-0.872	-1.353
H6	1.501	-0.842

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.4110	1.2859	1.0914	1.9994	1.9776
O2	1.4110		2.4555	2.0343	0.9952	2.6735
N3	1.2859	2.4555		2.0695	2.6168	1.0402
H4	1.0914	2.0343	2.0695		2.8835	2.9670
H5	1.9994	0.9952	2.6168	2.8835		2.4281
H6	1.9776	2.6735	1.0402	2.9670	2.4281

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	111.223	C1	N3	H6	116.064
O2	C1	N3	131.093	O2	C1	H4	108.091
N3	C1	H4	120.817

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.155
2	O	-0.485
3	N	-0.407
4	H	0.164
5	H	0.341
6	H	0.232

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

	x	y	z	Total
	-0.507	-2.196	0.000	2.253
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.179	-2.292	0.000
y	-2.292	-13.226	0.000
z	0.000	0.000	-18.679

Traceless
	x	y	z
x	-7.227	-2.292	0.000
y	-2.292	7.703	0.000
z	0.000	0.000	-0.477

Polar
3z²-r²	-0.954
x²-y²	-9.953
xy	-2.292
xz	0.000
yz	0.000

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

	x	y	z
x	4.408	-0.040	0.000
y	-0.040	3.640	0.000
z	0.000	0.000	1.248

<r²> (average value of r²) Å²

<r²>	43.300
(<r²>)^1/2	6.580