	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: PBE1PBE/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 PBE1PBE/6-31G

	hartrees
Energy at 0K	-169.600169
Energy at 298.15K	-169.604149
HF Energy	-169.600169
Nuclear repulsion energy	70.147239

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 PBE1PBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3741	3576	42.13
2	A'	3537	3381	6.00
3	A'	3078	2943	65.60
4	A'	1799	1719	169.20
5	A'	1448	1384	9.90
6	A'	1294	1237	159.11
7	A'	1185	1133	32.06
8	A'	1015	970	294.59
9	A'	623	596	2.99
10	A"	1075	1028	4.70
11	A"	844	807	93.56
12	A"	388	370	105.70

Unscaled Zero Point Vibrational Energy (zpe) 10013.0 cm^-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 9571.4 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 PBE1PBE/6-31G

A	B	C
2.60368	0.36279	0.31842

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

Geometric Data calculated at PBE1PBE/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.388
O2	-1.009	-0.542
N3	1.203	-0.006
H4	-0.348	1.428
H5	-1.888	-0.127
H6	1.888	0.751

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3728	1.2665	1.0965	1.9574	1.9225
O2	1.3728		2.2768	2.0780	0.9722	3.1728
N3	1.2665	2.2768		2.1131	3.0942	1.0207
H4	1.0965	2.0780	2.1131		2.1884	2.3367
H5	1.9574	0.9722	3.0942	2.1884		3.8770
H6	1.9225	3.1728	1.0207	2.3367	3.8770

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	112.042	C1	N3	H6	113.969
O2	C1	N3	119.178	O2	C1	H4	114.142
N3	C1	H4	126.680

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.195
2	O	-0.550
3	N	-0.476
4	H	0.154
5	H	0.392
6	H	0.287

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

	x	y	z	Total
	-1.952	3.782	0.000	4.256
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-12.888	1.508	0.000
y	1.508	-18.430	0.000
z	0.000	0.000	-18.691

Traceless
	x	y	z
x	5.673	1.508	0.000
y	1.508	-2.641	0.000
z	0.000	0.000	-3.032

Polar
3z²-r²	-6.064
x²-y²	5.542
xy	1.508
xz	0.000
yz	0.000

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

	x	y	z
x	4.978	0.027	0.000
y	0.027	2.746	0.000
z	0.000	0.000	1.196

<r²> (average value of r²) Å²

<r²>	41.827
(<r²>)^1/2	6.467

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at PBE1PBE/6-31G

	hartrees
Energy at 0K	-169.612883
Energy at 298.15K	-169.617043
HF Energy	-169.612883
Nuclear repulsion energy	70.483494

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 PBE1PBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3644	3484	29.74
2	A'	3553	3396	5.80
3	A'	3194	3053	29.80
4	A'	1751	1674	211.15
5	A'	1413	1350	20.49
6	A'	1386	1325	22.63
7	A'	1173	1121	114.83
8	A'	1039	993	203.87
9	A'	580	555	58.49
10	A"	1081	1033	0.61
11	A"	843	806	58.59
12	A"	662	633	270.67

Unscaled Zero Point Vibrational Energy (zpe) 10159.3 cm^-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 9711.3 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 PBE1PBE/6-31G

A	B	C
2.32546	0.37652	0.32405

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

Geometric Data calculated at PBE1PBE/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.431
O2	-1.117	-0.350
N3	1.164	-0.081
H4	-0.286	1.481
H5	-0.857	-1.294
H6	1.935	0.586

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3629	1.2713	1.0885	1.9265	1.9409
O2	1.3629		2.2969	2.0106	0.9798	3.1922
N3	1.2713	2.2969		2.1311	2.3575	1.0193
H4	1.0885	2.0106	2.1311		2.8337	2.3944
H5	1.9265	0.9798	2.3575	2.8337		3.3662
H6	1.9409	3.1922	1.0193	2.3944	3.3662

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.553	C1	N3	H6	115.413
O2	C1	N3	121.331	O2	C1	H4	109.703
N3	C1	H4	128.966

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.225
2	O	-0.571
3	N	-0.538
4	H	0.190
5	H	0.399
6	H	0.294

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

	x	y	z	Total
	0.563	1.097	0.000	1.232
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.595	3.789	0.000
y	3.789	-13.855	0.000
z	0.000	0.000	-18.688

Traceless
	x	y	z
x	-3.323	3.789	0.000
y	3.789	5.286	0.000
z	0.000	0.000	-1.963

Polar
3z²-r²	-3.925
x²-y²	-5.739
xy	3.789
xz	0.000
yz	0.000

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

	x	y	z
x	4.360	0.112	0.000
y	0.112	3.151	0.000
z	0.000	0.000	1.187

<r²> (average value of r²) Å²

<r²>	41.232
(<r²>)^1/2	6.421

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at PBE1PBE/6-31G

	hartrees
Energy at 0K	-169.606726
Energy at 298.15K	-169.610795
HF Energy	-169.606726
Nuclear repulsion energy	69.826903

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 PBE1PBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3671	3509	14.72
2	A'	3459	3306	10.46
3	A'	3277	3132	8.66
4	A'	1739	1662	208.93
5	A'	1429	1366	0.07
6	A'	1314	1256	16.85
7	A'	1091	1043	316.95
8	A'	1049	1003	81.22
9	A'	574	548	36.21
10	A"	1097	1048	100.76
11	A"	859	821	68.29
12	A"	525	502	136.13

Unscaled Zero Point Vibrational Energy (zpe) 10041.4 cm^-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 9598.5 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 PBE1PBE/6-31G

A	B	C
2.23697	0.36351	0.31270

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

Geometric Data calculated at PBE1PBE/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.443
O2	-1.114	-0.373
N3	1.236	0.147
H4	-0.321	1.477
H5	-0.894	-1.325
H6	1.476	-0.851

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3807	1.2709	1.0829	1.9804	1.9628
O2	1.3807		2.4068	2.0127	0.9771	2.6339
N3	1.2709	2.4068		2.0476	2.5885	1.0264
H4	1.0829	2.0127	2.0476		2.8596	2.9408
H5	1.9804	0.9771	2.5885	2.8596		2.4164
H6	1.9628	2.6339	1.0264	2.9408	2.4164

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	113.157	C1	N3	H6	116.986
O2	C1	N3	130.335	O2	C1	H4	108.973
N3	C1	H4	120.693

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.194
2	O	-0.568
3	N	-0.494
4	H	0.214
5	H	0.381
6	H	0.272

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

	x	y	z	Total
	-0.605	-2.333	0.000	2.410
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.545	-2.318	0.000
y	-2.318	-12.798	0.000
z	0.000	0.000	-18.708

Traceless
	x	y	z
x	-7.792	-2.318	0.000
y	-2.318	8.328	0.000
z	0.000	0.000	-0.536

Polar
3z²-r²	-1.073
x²-y²	-10.746
xy	-2.318
xz	0.000
yz	0.000

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

	x	y	z
x	4.179	-0.126	0.000
y	-0.126	3.340	0.000
z	0.000	0.000	1.237

<r²> (average value of r²) Å²

<r²>	42.264
(<r²>)^1/2	6.501