	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: B3LYP/Def2TZVPP

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 B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-169.954237
Energy at 298.15K	-169.958386
HF Energy	-169.954237
Nuclear repulsion energy	71.239084

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 B3LYP/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3735	3595	49.24
2	A'	3528	3396	8.50
3	A'	3105	2989	30.48
4	A'	1724	1659	274.63
5	A'	1398	1346	23.33
6	A'	1369	1317	3.67
7	A'	1189	1144	99.34
8	A'	1064	1024	188.29
9	A'	591	569	47.43
10	A"	1052	1013	0.42
11	A"	827	796	31.43
12	A"	626	603	171.41

Unscaled Zero Point Vibrational Energy (zpe) 10103.3 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 9725.4 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 B3LYP/Def2TZVPP

A	B	C
2.39396	0.38378	0.33076

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.413
O2	-1.111	-0.339
N3	1.158	-0.084
H4	-0.260	1.472
H5	-0.841	-1.268
H6	1.884	0.623

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3418	1.2600	1.0904	1.8800	1.8959
O2	1.3418		2.2832	2.0012	0.9673	3.1460
N3	1.2600	2.2832		2.1050	2.3236	1.0137
H4	1.0904	2.0012	2.1050		2.8012	2.3061
H5	1.8800	0.9673	2.3236	2.8012		3.3176
H6	1.8959	3.1460	1.0137	2.3061	3.3176

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	107.918	C1	N3	H6	112.537
O2	C1	N3	122.664	O2	C1	H4	110.310
N3	C1	H4	127.026

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.100
2	O	-0.269
3	N	-0.286
4	H	0.097
5	H	0.210
6	H	0.148

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

	x	y	z	Total
	-0.004	0.992	0.000	0.992
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.716	3.269	0.000
y	3.269	-14.377	0.000
z	0.000	0.000	-18.979

Traceless
	x	y	z
x	-3.038	3.269	0.000
y	3.269	4.971	0.000
z	0.000	0.000	-1.933

Polar
3z²-r²	-3.865
x²-y²	-5.339
xy	3.269
xz	0.000
yz	0.000

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

	x	y	z
x	4.891	0.065	0.000
y	0.065	3.808	0.000
z	0.000	0.000	2.445

<r²> (average value of r²) Å²

<r²>	40.737
(<r²>)^1/2	6.383

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-169.954237
Energy at 298.15K	-169.958384
HF Energy	-169.954237
Nuclear repulsion energy	71.237734

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 B3LYP/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3737	3597	49.35
2	A'	3529	3397	8.52
3	A'	3106	2990	30.42
4	A'	1725	1660	274.18
5	A'	1398	1346	23.08
6	A'	1368	1317	3.83
7	A'	1188	1143	99.27
8	A'	1063	1023	188.84
9	A'	591	569	47.47
10	A"	1052	1013	0.42
11	A"	827	796	31.61
12	A"	624	601	171.33

Unscaled Zero Point Vibrational Energy (zpe) 10102.6 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 9724.7 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 B3LYP/Def2TZVPP

A	B	C
2.39302	0.38380	0.33076

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.419
O2	-1.110	-0.343
N3	1.155	-0.087
H4	-0.262	1.476
H5	-0.819	-1.268
H6	1.871	0.633

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3462	1.2612	1.0888	1.8753	1.8837
O2	1.3462		2.2796	2.0064	0.9701	3.1370
N3	1.2612	2.2796		2.1099	2.3005	1.0155
H4	1.0888	2.0064	2.1099		2.7998	2.2943
H5	1.8753	0.9701	2.3005	2.7998		3.2942
H6	1.8837	3.1370	1.0155	2.2943	3.2942

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	107.001	C1	N3	H6	111.201
O2	C1	N3	121.884	O2	C1	H4	110.523
N3	C1	H4	127.592

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.100
2	O	-0.269
3	N	-0.286
4	H	0.097
5	H	0.210
6	H	0.148

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

	x	y	z	Total
	-0.000	0.993	0.000	0.993
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.715	3.265	0.000
y	3.265	-14.373	0.000
z	0.000	0.000	-18.979

Traceless
	x	y	z
x	-3.039	3.265	0.000
y	3.265	4.974	0.000
z	0.000	0.000	-1.935

Polar
3z²-r²	-3.870
x²-y²	-5.342
xy	3.265
xz	0.000
yz	0.000

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

	x	y	z
x	4.890	0.065	0.000
y	0.065	3.807	0.000
z	0.000	0.000	2.445

<r²> (average value of r²) Å²

<r²>	40.737
(<r²>)^1/2	6.383

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-169.948770
Energy at 298.15K	-169.952849
HF Energy	-169.948770
Nuclear repulsion energy	70.836759

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 B3LYP/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3777	3636	35.27
2	A'	3442	3314	7.24
3	A'	3160	3042	10.95
4	A'	1724	1659	274.90
5	A'	1410	1358	1.12
6	A'	1341	1291	33.88
7	A'	1119	1077	261.37
8	A'	1074	1033	55.50
9	A'	588	566	31.37
10	A"	1068	1028	64.43
11	A"	852	821	53.26
12	A"	516	497	72.18

Unscaled Zero Point Vibrational Energy (zpe) 10035.6 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 9660.3 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 B3LYP/Def2TZVPP

A	B	C
2.25278	0.37794	0.32364

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.442
O2	-1.098	-0.357
N3	1.220	0.128
H4	-0.303	1.484
H5	-0.826	-1.285
H6	1.369	-0.884

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3577	1.2601	1.0855	1.9141	1.9056
O2	1.3577		2.3682	2.0054	0.9667	2.5227
N3	1.2601	2.3682		2.0398	2.4865	1.0220
H4	1.0855	2.0054	2.0398		2.8179	2.8987
H5	1.9141	0.9667	2.4865	2.8179		2.2319
H6	1.9056	2.5227	1.0220	2.8987	2.2319

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.720	C1	N3	H6	112.829
O2	C1	N3	129.517	O2	C1	H4	109.826
N3	C1	H4	120.657

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.108
2	O	-0.266
3	N	-0.270
4	H	0.125
5	H	0.188
6	H	0.114

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

	x	y	z	Total
	-0.976	-1.800	0.000	2.047
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.069	-1.981	0.000
y	-1.981	-13.348	0.000
z	0.000	0.000	-18.933

Traceless
	x	y	z
x	-6.929	-1.981	0.000
y	-1.981	7.653	0.000
z	0.000	0.000	-0.724

Polar
3z²-r²	-1.448
x²-y²	-9.721
xy	-1.981
xz	0.000
yz	0.000

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

	x	y	z
x	4.743	-0.082	0.000
y	-0.082	3.927	0.000
z	0.000	0.000	2.459

<r²> (average value of r²) Å²

<r²>	41.203
(<r²>)^1/2	6.419