	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/3-21G*

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/3-21G*

	hartrees
Energy at 0K	-168.034597
Energy at 298.15K	-168.038526
HF Energy	-168.034597
Nuclear repulsion energy	70.043431

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3436	3374	13.69
2	A'	3359	3299	6.34
3	A'	2879	2827	91.70
4	A'	1772	1741	129.97
5	A'	1389	1364	4.88
6	A'	1237	1214	151.53
7	A'	1157	1136	18.63
8	A'	951	934	327.71
9	A'	619	607	4.02
10	A"	1038	1019	1.06
11	A"	800	785	94.21
12	A"	383	376	71.12

Unscaled Zero Point Vibrational Energy (zpe) 9508.9 cm^-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 9337.7 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/3-21G*

A	B	C
2.56361	0.36496	0.31948

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

Geometric Data calculated at LSDA/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.387
O2	-1.004	-0.548
N3	1.198	-0.007
H4	-0.369	1.436
H5	-1.891	-0.084
H6	1.904	0.752

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3715	1.2612	1.1123	1.9487	1.9384
O2	1.3715		2.2676	2.0826	1.0010	3.1847
N3	1.2612	2.2676		2.1304	3.0902	1.0357
H4	1.1123	2.0826	2.1304		2.1506	2.3741
H5	1.9487	1.0010	3.0902	2.1506		3.8857
H6	1.9384	3.1847	1.0357	2.3741	3.8857

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.450	C1	N3	H6	114.765
O2	C1	N3	118.873	O2	C1	H4	113.550
N3	C1	H4	127.577

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.211
2	O	-0.487
3	N	-0.528
4	H	0.164
5	H	0.366
6	H	0.274

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

	x	y	z	Total
	-1.851	3.246	0.000	3.736
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-12.397	1.474	0.000
y	1.474	-18.090	0.000
z	0.000	0.000	-18.419

Traceless
	x	y	z
x	5.857	1.474	0.000
y	1.474	-2.682	0.000
z	0.000	0.000	-3.175

Polar
3z²-r²	-6.350
x²-y²	5.693
xy	1.474
xz	0.000
yz	0.000

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

	x	y	z
x	4.886	0.052	0.000
y	0.052	2.577	0.000
z	0.000	0.000	0.964

<r²> (average value of r²) Å²

<r²>	41.563
(<r²>)^1/2	6.447

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at LSDA/3-21G*

	hartrees
Energy at 0K	-168.048910
Energy at 298.15K	-168.053038
HF Energy	-168.048910
Nuclear repulsion energy	70.432576

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3358	3298	4.12
2	A'	3315	3256	4.78
3	A'	3025	2971	39.73
4	A'	1714	1683	148.43
5	A'	1360	1335	6.33
6	A'	1343	1319	34.57
7	A'	1124	1104	110.88
8	A'	994	976	183.45
9	A'	559	549	60.47
10	A"	1042	1024	6.10
11	A"	800	786	21.60
12	A"	702	689	243.98

Unscaled Zero Point Vibrational Energy (zpe) 9668.6 cm^-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 9494.6 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 LSDA/3-21G*

A	B	C
2.28985	0.38013	0.32601

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

Geometric Data calculated at LSDA/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.433
O2	-1.118	-0.343
N3	1.155	-0.088
H4	-0.301	1.492
H5	-0.784	-1.299
H6	1.950	0.575

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3611	1.2668	1.1017	1.9009	1.9550
O2	1.3611		2.2874	2.0091	1.0129	3.2027
N3	1.2668	2.2874		2.1491	2.2856	1.0354
H4	1.1017	2.0091	2.1491		2.8329	2.4310
H5	1.9009	1.0129	2.2856	2.8329		3.3144
H6	1.9550	3.2027	1.0354	2.4310	3.3144

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.458	C1	N3	H6	115.890
O2	C1	N3	120.971	O2	C1	H4	108.869
N3	C1	H4	130.160

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.205
2	O	-0.494
3	N	-0.569
4	H	0.219
5	H	0.361
6	H	0.278

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

	x	y	z	Total
	0.552	0.809	0.000	0.979
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.608	3.327	0.000
y	3.327	-13.924	0.000
z	0.000	0.000	-18.422

Traceless
	x	y	z
x	-2.434	3.327	0.000
y	3.327	4.591	0.000
z	0.000	0.000	-2.156

Polar
3z²-r²	-4.312
x²-y²	-4.683
xy	3.327
xz	0.000
yz	0.000

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

	x	y	z
x	4.078	0.226	0.000
y	0.226	3.168	0.000
z	0.000	0.000	0.971

<r²> (average value of r²) Å²

<r²>	40.821
(<r²>)^1/2	6.389

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at LSDA/3-21G*

	hartrees
Energy at 0K	-168.043841
Energy at 298.15K	-168.047902
HF Energy	-168.043841
Nuclear repulsion energy	69.752192

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3356	3295	1.92
2	A'	3251	3193	10.15
3	A'	3106	3050	8.70
4	A'	1710	1679	152.67
5	A'	1379	1355	0.05
6	A'	1293	1270	10.91
7	A'	1045	1026	328.76
8	A'	1026	1007	46.86
9	A'	562	552	35.75
10	A"	1052	1033	90.40
11	A"	829	814	51.12
12	A"	568	558	102.78

Unscaled Zero Point Vibrational Energy (zpe) 9588.7 cm^-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 9416.1 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 LSDA/3-21G*

A	B	C
2.24086	0.36422	0.31330

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

Geometric Data calculated at LSDA/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.435
O2	-1.117	-0.368
N3	1.234	0.151
H4	-0.331	1.480
H5	-0.841	-1.337
H6	1.471	-0.867

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3757	1.2665	1.0961	1.9615	1.9640
O2	1.3757		2.4081	2.0077	1.0082	2.6357
N3	1.2665	2.4081		2.0534	2.5536	1.0449
H4	1.0961	2.0077	2.0534		2.8627	2.9586
H5	1.9615	1.0082	2.5536	2.8627		2.3589
H6	1.9640	2.6357	1.0449	2.9586	2.3589

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.775	C1	N3	H6	116.028
O2	C1	N3	131.358	O2	C1	H4	108.098
N3	C1	H4	120.543

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.157
2	O	-0.483
3	N	-0.525
4	H	0.252
5	H	0.348
6	H	0.251

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

	x	y	z	Total
	-0.655	-2.344	0.000	2.434
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.394	-2.112	0.000
y	-2.112	-12.809	0.000
z	0.000	0.000	-18.467

Traceless
	x	y	z
x	-6.756	-2.112	0.000
y	-2.112	7.621	0.000
z	0.000	0.000	-0.866

Polar
3z²-r²	-1.731
x²-y²	-9.585
xy	-2.112
xz	0.000
yz	0.000

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

	x	y	z
x	3.799	-0.135	0.000
y	-0.135	3.416	0.000
z	0.000	0.000	1.037

<r²> (average value of r²) Å²

<r²>	41.909
(<r²>)^1/2	6.474