	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/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 PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-169.681625
Energy at 298.15K	-169.685588
HF Energy	-169.681625
Nuclear repulsion energy	70.142893

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3687	3665	48.50
2	A'	3404	3385	1.80
3	A'	2915	2898	85.59
4	A'	1723	1713	171.67
5	A'	1362	1354	18.40
6	A'	1293	1286	140.14
7	A'	1153	1146	37.09
8	A'	1034	1028	202.71
9	A'	599	595	1.21
10	A"	989	984	3.02
11	A"	797	793	56.46
12	A"	411	408	54.42

Unscaled Zero Point Vibrational Energy (zpe) 9682.9 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 9626.7 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 PBEPBE/cc-pVDZ

A	B	C
2.53089	0.36628	0.31997

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.381
O2	-1.010	-0.536
N3	1.207	-0.027
H4	-0.352	1.442
H5	-1.854	-0.044
H6	1.834	0.794

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3642	1.2745	1.1178	1.9020	1.8801
O2	1.3642		2.2752	2.0845	0.9767	3.1398
N3	1.2745	2.2752		2.1424	3.0614	1.0327
H4	1.1178	2.0845	2.1424		2.1127	2.2803
H5	1.9020	0.9767	3.0614	2.1127		3.7820
H6	1.8801	3.1398	1.0327	2.2803	3.7820

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	107.527	C1	N3	H6	108.695
O2	C1	N3	119.096	O2	C1	H4	113.875
N3	C1	H4	127.028

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.065
2	O	-0.123
3	N	-0.170
4	H	-0.005
5	H	0.146
6	H	0.088

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

	x	y	z	Total
	-1.960	2.796	0.000	3.414
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.717	1.147	0.000
y	1.147	-17.700	0.000
z	0.000	0.000	-18.409

Traceless
	x	y	z
x	4.338	1.147	0.000
y	1.147	-1.638	0.000
z	0.000	0.000	-2.700

Polar
3z²-r²	-5.401
x²-y²	3.984
xy	1.147
xz	0.000
yz	0.000

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

	x	y	z
x	5.034	0.028	0.000
y	0.028	3.073	0.000
z	0.000	0.000	1.634

<r²> (average value of r²) Å²

<r²>	41.551
(<r²>)^1/2	6.446

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-169.691182
Energy at 298.15K	-169.695294
HF Energy	-169.691182
Nuclear repulsion energy	70.507357

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3548	3527	24.65
2	A'	3402	3382	1.13
3	A'	3008	2991	44.27
4	A'	1696	1686	224.57
5	A'	1344	1336	21.88
6	A'	1334	1326	1.70
7	A'	1152	1146	95.21
8	A'	1047	1041	147.05
9	A'	561	558	47.51
10	A"	998	993	1.59
11	A"	799	794	18.39
12	A"	643	639	156.54

Unscaled Zero Point Vibrational Energy (zpe) 9765.6 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 9709.0 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 PBEPBE/cc-pVDZ

A	B	C
2.30334	0.37911	0.32553

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.422
O2	-1.122	-0.335
N3	1.166	-0.103
H4	-0.280	1.498
H5	-0.792	-1.265
H6	1.886	0.638

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3536	1.2785	1.1117	1.8642	1.8978
O2	1.3536		2.2991	2.0176	0.9867	3.1607
N3	1.2785	2.2991		2.1570	2.2767	1.0327
H4	1.1117	2.0176	2.1570		2.8106	2.3301
H5	1.8642	0.9867	2.2767	2.8106		3.2848
H6	1.8978	3.1607	1.0327	2.3301	3.2848

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	104.515	C1	N3	H6	109.938
O2	C1	N3	121.706	O2	C1	H4	109.462
N3	C1	H4	128.832

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.092
2	O	-0.143
3	N	-0.211
4	H	0.022
5	H	0.149
6	H	0.091

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

	x	y	z	Total
	0.018	0.777	0.000	0.777
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.882	2.990	0.000
y	2.990	-14.240	0.000
z	0.000	0.000	-18.407

Traceless
	x	y	z
x	-2.558	2.990	0.000
y	2.990	4.405	0.000
z	0.000	0.000	-1.847

Polar
3z²-r²	-3.694
x²-y²	-4.642
xy	2.990
xz	0.000
yz	0.000

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

	x	y	z
x	4.469	0.181	0.000
y	0.181	3.563	0.000
z	0.000	0.000	1.632

<r²> (average value of r²) Å²

<r²>	40.860
(<r²>)^1/2	6.392

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-169.686850
Energy at 298.15K	-169.690910
HF Energy	-169.686850
Nuclear repulsion energy	70.050055

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3593	3572	14.43
2	A'	3301	3282	9.82
3	A'	3080	3062	12.68
4	A'	1695	1685	228.06
5	A'	1353	1345	0.97
6	A'	1312	1304	24.98
7	A'	1091	1084	218.12
8	A'	1062	1056	39.76
9	A'	559	556	31.78
10	A"	1023	1018	67.62
11	A"	811	807	33.32
12	A"	554	550	64.34

Unscaled Zero Point Vibrational Energy (zpe) 9716.9 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 9660.5 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/cc-pVDZ

A	B	C
2.22240	0.36930	0.31667

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.438
O2	-1.114	-0.352
N3	1.239	0.127
H4	-0.309	1.501
H5	-0.811	-1.287
H6	1.361	-0.907

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3657	1.2773	1.1069	1.9062	1.9130
O2	1.3657		2.4012	2.0203	0.9830	2.5362
N3	1.2773	2.4012		2.0695	2.4903	1.0407
H4	1.1069	2.0203	2.0695		2.8329	2.9297
H5	1.9062	0.9830	2.4903	2.8329		2.2049
H6	1.9130	2.5362	1.0407	2.9297	2.2049

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	107.382	C1	N3	H6	110.820
O2	C1	N3	130.570	O2	C1	H4	109.143
N3	C1	H4	120.287

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.074
2	O	-0.141
3	N	-0.189
4	H	0.053
5	H	0.136
6	H	0.066

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

	x	y	z	Total
	-0.960	-1.801	0.000	2.040
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.128	-1.644	0.000
y	-1.644	-13.225	0.000
z	0.000	0.000	-18.404

Traceless
	x	y	z
x	-6.313	-1.644	0.000
y	-1.644	7.041	0.000
z	0.000	0.000	-0.728

Polar
3z²-r²	-1.456
x²-y²	-8.903
xy	-1.644
xz	0.000
yz	0.000

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

	x	y	z
x	4.190	-0.142	0.000
y	-0.142	3.757	0.000
z	0.000	0.000	1.655

<r²> (average value of r²) Å²

<r²>	41.455
(<r²>)^1/2	6.439