	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: LSDA/cc-pVDZ

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 LSDA/cc-pVDZ

	hartrees
Energy at 0K	-168.991261
Energy at 298.15K	-168.995242
HF Energy	-168.991261
Nuclear repulsion energy	70.740303

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 LSDA/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3716	3675	68.36
2	A'	3445	3407	8.85
3	A'	2907	2875	82.55
4	A'	1771	1752	190.09
5	A'	1361	1346	27.32
6	A'	1293	1279	150.39
7	A'	1151	1139	21.50
8	A'	1032	1020	218.53
9	A'	610	603	1.84
10	A"	992	981	3.00
11	A"	798	790	62.93
12	A"	422	417	59.57

Unscaled Zero Point Vibrational Energy (zpe) 9748.1 cm^-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 9640.9 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 LSDA/cc-pVDZ

A	B	C
2.58881	0.37278	0.32586

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

Geometric Data calculated at LSDA/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.373
O2	-1.003	-0.523
N3	1.197	-0.034
H4	-0.345	1.439
H5	-1.848	-0.034
H6	1.837	0.774

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3443	1.2639	1.1205	1.8925	1.8807
O2	1.3443		2.2528	2.0691	0.9766	3.1220
N3	1.2639	2.2528		2.1320	3.0448	1.0311
H4	1.1205	2.0691	2.1320		2.1050	2.2813
H5	1.8925	0.9766	3.0448	2.1050		3.7732
H6	1.8807	3.1220	1.0311	2.2813	3.7732

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.212	C1	N3	H6	109.651
O2	C1	N3	119.451	O2	C1	H4	113.857
N3	C1	H4	126.692

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.023
2	O	-0.115
3	N	-0.168
4	H	0.018
5	H	0.171
6	H	0.116

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

	x	y	z	Total
	-1.997	2.868	0.000	3.495
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.410	1.216	0.000
y	1.216	-17.768	0.000
z	0.000	0.000	-18.478

Traceless
	x	y	z
x	4.713	1.216	0.000
y	1.216	-1.824	0.000
z	0.000	0.000	-2.889

Polar
3z²-r²	-5.778
x²-y²	4.358
xy	1.216
xz	0.000
yz	0.000

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

	x	y	z
x	4.989	-0.015	0.000
y	-0.015	3.053	0.000
z	0.000	0.000	1.625

<r²> (average value of r²) Å²

<r²>	41.012
(<r²>)^1/2	6.404

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at LSDA/cc-pVDZ

	hartrees
Energy at 0K	-169.001883
Energy at 298.15K	-169.006008
HF Energy	-169.001883
Nuclear repulsion energy	71.152254

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 LSDA/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3550	3511	34.56
2	A'	3440	3402	7.61
3	A'	3008	2975	36.54
4	A'	1741	1722	233.07
5	A'	1354	1339	17.76
6	A'	1320	1305	4.41
7	A'	1157	1145	138.97
8	A'	1045	1033	118.70
9	A'	561	554	57.48
10	A"	998	987	1.84
11	A"	801	792	11.92
12	A"	665	658	177.73

Unscaled Zero Point Vibrational Energy (zpe) 9819.5 cm^-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 9711.5 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 LSDA/cc-pVDZ

A	B	C
2.31849	0.38871	0.33290

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

Geometric Data calculated at LSDA/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.420
O2	-1.111	-0.319
N3	1.149	-0.117
H4	-0.264	1.502
H5	-0.780	-1.250
H6	1.891	0.599

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3343	1.2683	1.1136	1.8435	1.8998
O2	1.3343		2.2692	2.0082	0.9886	3.1397
N3	1.2683	2.2692		2.1486	2.2375	1.0314
H4	1.1136	2.0082	2.1486		2.8002	2.3366
H5	1.8435	0.9886	2.2375	2.8002		3.2493
H6	1.8998	3.1397	1.0314	2.3366	3.2493

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	104.056	C1	N3	H6	110.989
O2	C1	N3	121.341	O2	C1	H4	109.913
N3	C1	H4	128.746

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.006
2	O	-0.135
3	N	-0.212
4	H	0.052
5	H	0.171
6	H	0.119

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

	x	y	z	Total
	0.096	0.796	0.000	0.801
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.697	3.071	0.000
y	3.071	-14.279	0.000
z	0.000	0.000	-18.476

Traceless
	x	y	z
x	-2.320	3.071	0.000
y	3.071	4.308	0.000
z	0.000	0.000	-1.988

Polar
3z²-r²	-3.975
x²-y²	-4.419
xy	3.071
xz	0.000
yz	0.000

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

	x	y	z
x	4.401	0.155	0.000
y	0.155	3.561	0.000
z	0.000	0.000	1.625

<r²> (average value of r²) Å²

<r²>	40.232
(<r²>)^1/2	6.343

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at LSDA/cc-pVDZ

	hartrees
Energy at 0K	-168.996510
Energy at 298.15K	-169.000587
HF Energy	-168.996510
Nuclear repulsion energy	70.716028

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 LSDA/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3606	3567	19.47
2	A'	3328	3291	6.44
3	A'	3073	3039	8.54
4	A'	1746	1727	242.80
5	A'	1332	1318	0.52
6	A'	1307	1293	26.97
7	A'	1114	1101	156.54
8	A'	1055	1043	113.99
9	A'	563	557	37.32
10	A"	1015	1004	71.06
11	A"	822	813	42.50
12	A"	571	564	64.20

Unscaled Zero Point Vibrational Energy (zpe) 9765.4 cm^-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 9658.0 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 LSDA/cc-pVDZ

A	B	C
2.22192	0.37990	0.32443

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

Geometric Data calculated at LSDA/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.436
O2	-1.101	-0.337
N3	1.224	0.110
H4	-0.297	1.505
H5	-0.804	-1.275
H6	1.339	-0.924

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3452	1.2670	1.1093	1.8906	1.9084
O2	1.3452		2.3678	2.0096	0.9840	2.5095
N3	1.2670	2.3678		2.0640	2.4561	1.0402
H4	1.1093	2.0096	2.0640		2.8258	2.9283
H5	1.8906	0.9840	2.4561	2.8258		2.1716
H6	1.9084	2.5095	1.0402	2.9283	2.1716

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	107.506	C1	N3	H6	111.240
O2	C1	N3	130.018	O2	C1	H4	109.540
N3	C1	H4	120.442

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.012
2	O	-0.133
3	N	-0.187
4	H	0.085
5	H	0.158
6	H	0.090

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

	x	y	z	Total
	-1.003	-1.879	0.000	2.130
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.243	-1.602	0.000
y	-1.602	-13.083	0.000
z	0.000	0.000	-18.466

Traceless
	x	y	z
x	-6.468	-1.602	0.000
y	-1.602	7.271	0.000
z	0.000	0.000	-0.803

Polar
3z²-r²	-1.605
x²-y²	-9.160
xy	-1.602
xz	0.000
yz	0.000

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

	x	y	z
x	4.112	-0.162	0.000
y	-0.162	3.792	0.000
z	0.000	0.000	1.651

<r²> (average value of r²) Å²

<r²>	40.794
(<r²>)^1/2	6.387