	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: PBEPBEultrafine/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 PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-169.681621
Energy at 298.15K	-169.685582
HF Energy	-169.681621
Nuclear repulsion energy	70.143420

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 PBEPBEultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3685	3663	48.47
2	A'	3406	3386	1.79
3	A'	2915	2898	85.61
4	A'	1723	1713	171.67
5	A'	1362	1354	18.34
6	A'	1293	1286	139.87
7	A'	1152	1146	37.31
8	A'	1034	1028	202.87
9	A'	599	595	1.21
10	A"	989	983	3.05
11	A"	797	793	56.35
12	A"	409	407	54.54

Unscaled Zero Point Vibrational Energy (zpe) 9681.4 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 9625.3 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 PBEPBEultrafine/cc-pVDZ

A	B	C
2.53082	0.36629	0.31998

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

Geometric Data calculated at PBEPBEultrafine/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		2.2751	2.0844	0.9767	3.1397
N3	1.2745	2.2751		2.1424	3.0614	1.0327
H4	1.1178	2.0844	2.1424		2.1128	2.2804
H5	1.9020	0.9767	3.0614	2.1128		3.7821
H6	1.8801	3.1397	1.0327	2.2804	3.7821

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	107.532	C1	N3	H6	108.693
O2	C1	N3	119.094	O2	C1	H4	113.875
N3	C1	H4	127.031

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/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	-13.716	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 PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-169.691182
Energy at 298.15K	-169.695294
HF Energy	-169.691182
Nuclear repulsion energy	70.507419

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 PBEPBEultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3546	3525	24.69
2	A'	3402	3383	1.13
3	A'	3007	2990	44.21
4	A'	1695	1685	224.60
5	A'	1344	1336	21.62
6	A'	1334	1326	1.96
7	A'	1152	1145	95.48
8	A'	1047	1041	146.75
9	A'	561	558	47.52
10	A"	998	992	1.64
11	A"	797	793	17.74
12	A"	645	641	157.09

Unscaled Zero Point Vibrational Energy (zpe) 9763.2 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 9706.6 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 PBEPBEultrafine/cc-pVDZ

A	B	C
2.30324	0.37912	0.32553

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

Geometric Data calculated at PBEPBEultrafine/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	0.637

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3536	1.2785	1.1117	1.8641	1.8978
O2	1.3536		2.2990	2.0177	0.9867	3.1606
N3	1.2785	2.2990		2.1570	2.2766	1.0327
H4	1.1117	2.0177	2.1570		2.8106	2.3301
H5	1.8641	0.9867	2.2766	2.8106		3.2847
H6	1.8978	3.1606	1.0327	2.3301	3.2847

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	104.512	C1	N3	H6	109.938
O2	C1	N3	121.704	O2	C1	H4	109.466
N3	C1	H4	128.830

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/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
	0.019	0.777	0.000	0.777
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.882	2.989	0.000
y	2.989	-14.240	0.000
z	0.000	0.000	-18.407

Traceless
	x	y	z
x	-2.558	2.989	0.000
y	2.989	4.405	0.000
z	0.000	0.000	-1.847

Polar
3z²-r²	-3.694
x²-y²	-4.642
xy	2.989
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 PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-169.686854
Energy at 298.15K	-169.690916
HF Energy	-169.686854
Nuclear repulsion energy	70.048851

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 PBEPBEultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3591	3570	14.45
2	A'	3301	3282	9.80
3	A'	3079	3061	12.69
4	A'	1695	1685	228.27
5	A'	1353	1345	0.98
6	A'	1312	1304	25.18
7	A'	1091	1085	215.13
8	A'	1062	1056	42.57
9	A'	559	556	31.71
10	A"	1023	1018	67.86
11	A"	812	807	33.02
12	A"	555	552	64.35

Unscaled Zero Point Vibrational Energy (zpe) 9716.7 cm^-1
Scaled (by 0.9942) 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 PBEPBEultrafine/cc-pVDZ

A	B	C
2.22305	0.36924	0.31664

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.437
O2	-1.114	-0.352
N3	1.239	0.127
H4	-0.309	1.500
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	1.9063	1.9132
O2	1.3657		2.4013	2.0203	0.9830	2.5369
N3	1.2773	2.4013		2.0694	2.4907	1.0407
H4	1.1069	2.0203	2.0694		2.8329	2.9298
H5	1.9063	0.9830	2.4907	2.8329		2.2058
H6	1.9132	2.5369	1.0407	2.9298	2.2058

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	107.388	C1	N3	H6	110.843
O2	C1	N3	130.587	O2	C1	H4	109.137
N3	C1	H4	120.276

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/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
	-0.959	-1.802	0.000	2.041
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.125	-1.644	0.000
y	-1.644	-13.226	0.000
z	0.000	0.000	-18.404

Traceless
	x	y	z
x	-6.310	-1.644	0.000
y	-1.644	7.038	0.000
z	0.000	0.000	-0.729

Polar
3z²-r²	-1.458
x²-y²	-8.899
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	4.191	-0.142	0.000
y	-0.142	3.756	0.000
z	0.000	0.000	1.655

<r²> (average value of r²) Å²

<r²>	41.458
(<r²>)^1/2	6.439