	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/aug-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/aug-cc-pVDZ

	hartrees
Energy at 0K	-169.706309
Energy at 298.15K	-169.710282
HF Energy	-169.706309
Nuclear repulsion energy	70.107221

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3708	3685	58.57
2	A'	3435	3415	9.24
3	A'	2958	2940	61.07
4	A'	1693	1683	202.87
5	A'	1349	1341	13.98
6	A'	1282	1274	146.99
7	A'	1148	1141	36.70
8	A'	1023	1016	206.30
9	A'	590	587	1.59
10	A"	975	969	1.39
11	A"	798	793	70.46
12	A"	429	427	54.85

Unscaled Zero Point Vibrational Energy (zpe) 9693.6 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 9634.5 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 PBEPBEultrafine/aug-cc-pVDZ

A	B	C
2.54513	0.36488	0.31913

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.383
O2	-1.012	-0.536
N3	1.208	-0.025
H4	-0.343	1.440
H5	-1.863	-0.061
H6	1.845	0.783

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3666	1.2750	1.1115	1.9147	1.8875
O2	1.3666		2.2780	2.0861	0.9741	3.1463
N3	1.2750	2.2780		2.1333	3.0709	1.0285
H4	1.1115	2.0861	2.1333		2.1362	2.2839
H5	1.9147	0.9741	3.0709	2.1362		3.8021
H6	1.8875	3.1463	1.0285	2.2839	3.8021

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.606	C1	N3	H6	109.593
O2	C1	N3	119.126	O2	C1	H4	114.268
N3	C1	H4	126.606

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.897
2	O	-0.386
3	N	-0.342
4	H	-0.328
5	H	0.162
6	H	-0.003

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

	x	y	z	Total
	-2.028	2.998	0.000	3.619
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.578	1.240	0.000
y	1.240	-18.458	0.000
z	0.000	0.000	-19.339

Traceless
	x	y	z
x	4.320	1.240	0.000
y	1.240	-1.500	0.000
z	0.000	0.000	-2.821

Polar
3z²-r²	-5.641
x²-y²	3.880
xy	1.240
xz	0.000
yz	0.000

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

	x	y	z
x	6.060	-0.037	0.000
y	-0.037	4.194	0.000
z	0.000	0.000	3.083

<r²> (average value of r²) Å²

<r²>	42.172
(<r²>)^1/2	6.494

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at PBEPBEultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-169.714393
Energy at 298.15K	-169.718500
HF Energy	-169.714393
Nuclear repulsion energy	70.456609

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3585	3563	32.74
2	A'	3434	3413	6.45
3	A'	3037	3018	29.62
4	A'	1666	1656	265.87
5	A'	1331	1323	14.19
6	A'	1327	1319	3.57
7	A'	1150	1143	89.30
8	A'	1038	1031	163.11
9	A'	564	560	44.72
10	A"	992	986	2.35
11	A"	799	794	31.95
12	A"	628	625	151.27

Unscaled Zero Point Vibrational Energy (zpe) 9775.1 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 9715.5 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 PBEPBEultrafine/aug-cc-pVDZ

A	B	C
2.31052	0.37746	0.32446

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.423
O2	-1.123	-0.337
N3	1.167	-0.100
H4	-0.264	1.497
H5	-0.815	-1.270
H6	1.891	0.631

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3560	1.2791	1.1061	1.8791	1.9022
O2	1.3560		2.3026	2.0252	0.9826	3.1654
N3	1.2791	2.3026		2.1447	2.3020	1.0282
H4	1.1061	2.0252	2.1447		2.8215	2.3227
H5	1.8791	0.9826	2.3020	2.8215		3.3067
H6	1.9022	3.1654	1.0282	2.3227	3.3067

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.821	C1	N3	H6	110.590
O2	C1	N3	121.782	O2	C1	H4	110.270
N3	C1	H4	127.948

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.768
2	O	-0.312
3	N	-0.301
4	H	-0.244
5	H	0.102
6	H	-0.012

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

	x	y	z	Total
	-0.055	0.972	0.000	0.974
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.970	3.239	0.000
y	3.239	-14.794	0.000
z	0.000	0.000	-19.340

Traceless
	x	y	z
x	-2.903	3.239	0.000
y	3.239	4.861	0.000
z	0.000	0.000	-1.958

Polar
3z²-r²	-3.915
x²-y²	-5.176
xy	3.239
xz	0.000
yz	0.000

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

	x	y	z
x	5.582	0.077	0.000
y	0.077	4.477	0.000
z	0.000	0.000	3.083

<r²> (average value of r²) Å²

<r²>	41.506
(<r²>)^1/2	6.443

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at PBEPBEultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-169.709111
Energy at 298.15K	-169.713157
HF Energy	-169.709111
Nuclear repulsion energy	69.982190

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3630	3608	24.17
2	A'	3345	3325	10.53
3	A'	3096	3077	9.00
4	A'	1669	1659	263.29
5	A'	1347	1339	0.84
6	A'	1294	1287	28.92
7	A'	1082	1076	236.03
8	A'	1039	1033	47.72
9	A'	560	556	28.23
10	A"	1024	1017	68.89
11	A"	812	807	37.36
12	A"	535	532	61.46

Unscaled Zero Point Vibrational Energy (zpe) 9716.4 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 9657.1 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/aug-cc-pVDZ

A	B	C
2.21431	0.36822	0.31572

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.441
O2	-1.115	-0.356
N3	1.238	0.127
H4	-0.308	1.499
H5	-0.829	-1.293
H6	1.385	-0.897

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3700	1.2773	1.1021	1.9215	1.9259
O2	1.3700		2.4019	2.0227	0.9792	2.5578
N3	1.2773	2.4019		2.0668	2.5082	1.0349
H4	1.1021	2.0227	2.0668		2.8399	2.9340
H5	1.9215	0.9792	2.5082	2.8399		2.2497
H6	1.9259	2.5578	1.0349	2.9340	2.2497

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.619	C1	N3	H6	112.379
O2	C1	N3	130.238	O2	C1	H4	109.339
N3	C1	H4	120.423

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.729
2	O	-0.281
3	N	-0.179
4	H	-0.284
5	H	0.102
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
	-1.002	-1.713	0.000	1.985
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.280	-1.951	0.000
y	-1.951	-13.625	0.000
z	0.000	0.000	-19.312

Traceless
	x	y	z
x	-6.812	-1.951	0.000
y	-1.951	7.671	0.000
z	0.000	0.000	-0.859

Polar
3z²-r²	-1.719
x²-y²	-9.655
xy	-1.951
xz	0.000
yz	0.000

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

	x	y	z
x	5.479	0.063	0.000
y	0.063	4.517	0.000
z	0.000	0.000	3.080

<r²> (average value of r²) Å²

<r²>	42.091
(<r²>)^1/2	6.488