	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: PBEPBE/6-311G**

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 PBEPBE/6-311G**

	hartrees
Energy at 0K	-169.721454
Energy at 298.15K	-169.725420
HF Energy	-169.721454
Nuclear repulsion energy	70.361799

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 PBEPBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3738	3704	51.35
2	A'	3443	3412	4.03
3	A'	2921	2895	84.28
4	A'	1714	1698	173.55
5	A'	1375	1363	11.38
6	A'	1294	1282	149.47
7	A'	1157	1146	45.25
8	A'	1026	1017	217.17
9	A'	602	597	1.22
10	A"	995	986	3.07
11	A"	802	795	66.03
12	A"	408	405	59.95

Unscaled Zero Point Vibrational Energy (zpe) 9737.4 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 9648.8 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 PBEPBE/6-311G**

A	B	C
2.57425	0.36696	0.32118

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

Geometric Data calculated at PBEPBE/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.379
O2	-1.007	-0.539
N3	1.205	-0.018
H4	-0.353	1.430
H5	-1.851	-0.060
H6	1.831	0.794

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3633	1.2683	1.1083	1.9029	1.8775
O2	1.3633		2.2727	2.0752	0.9706	3.1360
N3	1.2683	2.2727		2.1262	3.0563	1.0251
H4	1.1083	2.0752	2.1262		2.1133	2.2748
H5	1.9029	0.9706	3.0563	2.1133		3.7803
H6	1.8775	3.1360	1.0251	2.2748	3.7803

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.054	C1	N3	H6	109.449
O2	C1	N3	119.405	O2	C1	H4	113.799
N3	C1	H4	126.795

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.101
2	O	-0.251
3	N	-0.331
4	H	0.071
5	H	0.239
6	H	0.171

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

	x	y	z	Total
	-2.010	3.025	0.000	3.632
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.899	1.234	0.000
y	1.234	-17.878	0.000
z	0.000	0.000	-18.710

Traceless
	x	y	z
x	4.395	1.234	0.000
y	1.234	-1.574	0.000
z	0.000	0.000	-2.821

Polar
3z²-r²	-5.642
x²-y²	3.979
xy	1.234
xz	0.000
yz	0.000

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

	x	y	z
x	5.174	0.001	0.000
y	0.001	3.175	0.000
z	0.000	0.000	1.844

<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 PBEPBE/6-311G**

	hartrees
Energy at 0K	-169.731438
Energy at 298.15K	-169.735561
HF Energy	-169.731438
Nuclear repulsion energy	70.735525

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 PBEPBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3609	3576	27.05
2	A'	3440	3409	2.87
3	A'	3015	2987	43.16
4	A'	1685	1669	231.75
5	A'	1351	1339	18.66
6	A'	1343	1331	4.98
7	A'	1159	1149	97.08
8	A'	1040	1030	166.73
9	A'	569	564	49.46
10	A"	1007	997	1.80
11	A"	803	796	22.84
12	A"	646	640	175.39

Unscaled Zero Point Vibrational Energy (zpe) 9833.3 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 9743.8 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 PBEPBE/6-311G**

A	B	C
2.33323	0.38031	0.32701

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

Geometric Data calculated at PBEPBE/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.421
O2	-1.119	-0.339
N3	1.163	-0.096
H4	-0.277	1.488
H5	-0.799	-1.265
H6	1.884	0.632

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3521	1.2727	1.1019	1.8656	1.8958
O2	1.3521		2.2942	2.0111	0.9799	3.1556
N3	1.2727	2.2942		2.1402	2.2834	1.0250
H4	1.1019	2.0111	2.1402		2.8017	2.3238
H5	1.8656	0.9799	2.2834	2.8017		3.2858
H6	1.8958	3.1556	1.0250	2.3238	3.2858

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.141	C1	N3	H6	110.741
O2	C1	N3	121.837	O2	C1	H4	109.650
N3	C1	H4	128.513

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.130
2	O	-0.270
3	N	-0.382
4	H	0.104
5	H	0.238
6	H	0.179

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

	x	y	z	Total
	0.078	0.916	0.000	0.919
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.338	3.201	0.000
y	3.201	-14.241	0.000
z	0.000	0.000	-18.714

Traceless
	x	y	z
x	-2.860	3.201	0.000
y	3.201	4.785	0.000
z	0.000	0.000	-1.925

Polar
3z²-r²	-3.850
x²-y²	-5.097
xy	3.201
xz	0.000
yz	0.000

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

	x	y	z
x	4.614	0.144	0.000
y	0.144	3.641	0.000
z	0.000	0.000	1.832

<r²> (average value of r²) Å²

<r²>	40.884
(<r²>)^1/2	6.394

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at PBEPBE/6-311G**

	hartrees
Energy at 0K	-169.726356
Energy at 298.15K	-169.730418
HF Energy	-169.726356
Nuclear repulsion energy	70.237589

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 PBEPBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3652	3619	16.59
2	A'	3343	3312	8.20
3	A'	3082	3054	13.67
4	A'	1683	1667	238.31
5	A'	1371	1359	0.28
6	A'	1307	1295	27.72
7	A'	1088	1078	236.32
8	A'	1048	1039	49.07
9	A'	566	561	33.62
10	A"	1033	1024	75.74
11	A"	815	808	42.64
12	A"	545	540	68.65

Unscaled Zero Point Vibrational Energy (zpe) 9766.3 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 9677.5 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 PBEPBE/6-311G**

A	B	C
2.24402	0.37018	0.31776

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

Geometric Data calculated at PBEPBE/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.437
O2	-1.111	-0.357
N3	1.234	0.132
H4	-0.311	1.489
H5	-0.821	-1.289
H6	1.380	-0.891

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3656	1.2716	1.0971	1.9111	1.9151
O2	1.3656		2.3959	2.0120	0.9764	2.5480
N3	1.2716	2.3959		2.0568	2.4982	1.0327
H4	1.0971	2.0120	2.0568		2.8245	2.9195
H5	1.9111	0.9764	2.4982	2.8245		2.2366
H6	1.9151	2.5480	1.0327	2.9195	2.2366

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.224	C1	N3	H6	112.013
O2	C1	N3	130.569	O2	C1	H4	109.081
N3	C1	H4	120.351

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.103
2	O	-0.268
3	N	-0.344
4	H	0.137
5	H	0.224
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
	-0.941	-1.872	0.000	2.095
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.738	-1.861	0.000
y	-1.861	-13.197	0.000
z	0.000	0.000	-18.707

Traceless
	x	y	z
x	-6.786	-1.861	0.000
y	-1.861	7.526	0.000
z	0.000	0.000	-0.740

Polar
3z²-r²	-1.479
x²-y²	-9.541
xy	-1.861
xz	0.000
yz	0.000

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

	x	y	z
x	4.403	-0.089	0.000
y	-0.089	3.785	0.000
z	0.000	0.000	1.859

<r²> (average value of r²) Å²

<r²>	41.553
(<r²>)^1/2	6.446