	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: LSDA/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 LSDA/aug-cc-pVDZ

	hartrees
Energy at 0K	-169.016148
Energy at 298.15K	-169.020139
HF Energy	-169.016148
Nuclear repulsion energy	70.718488

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 LSDA/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3726	3684	79.17
2	A'	3467	3427	20.34
3	A'	2952	2919	55.27
4	A'	1742	1722	224.86
5	A'	1346	1331	23.12
6	A'	1281	1267	158.28
7	A'	1144	1131	20.83
8	A'	1026	1014	214.83
9	A'	601	594	2.29
10	A"	976	965	1.33
11	A"	798	789	74.50
12	A"	441	436	58.89

Unscaled Zero Point Vibrational Energy (zpe) 9749.7 cm^-1
Scaled (by 0.9887) Zero Point Vibrational Energy (zpe) 9639.5 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 LSDA/aug-cc-pVDZ

A	B	C
2.60105	0.37182	0.32531

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

Geometric Data calculated at LSDA/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.375
O2	-1.004	-0.521
N3	1.196	-0.033
H4	-0.333	1.439
H5	-1.858	-0.051
H6	1.850	0.760

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3460	1.2640	1.1144	1.9064	1.8893
O2	1.3460		2.2538	2.0714	0.9750	3.1282
N3	1.2640	2.2538		2.1226	3.0544	1.0277
H4	1.1144	2.0714	2.1226		2.1317	2.2859
H5	1.9064	0.9750	3.0544	2.1317		3.7955
H6	1.8893	3.1282	1.0277	2.2859	3.7955

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.404	C1	N3	H6	110.629
O2	C1	N3	119.395	O2	C1	H4	114.359
N3	C1	H4	126.246

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.687
2	O	-0.313
3	N	-0.218
4	H	-0.347
5	H	0.175
6	H	0.016

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

	x	y	z	Total
	-2.069	3.046	0.000	3.682
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.268	1.303	0.000
y	1.303	-18.500	0.000
z	0.000	0.000	-19.377

Traceless
	x	y	z
x	4.671	1.303	0.000
y	1.303	-1.678	0.000
z	0.000	0.000	-2.993

Polar
3z²-r²	-5.986
x²-y²	4.232
xy	1.303
xz	0.000
yz	0.000

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

	x	y	z
x	6.015	-0.077	0.000
y	-0.077	4.168	0.000
z	0.000	0.000	3.056

<r²> (average value of r²) Å²

<r²>	41.599
(<r²>)^1/2	6.450

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at LSDA/aug-cc-pVDZ

	hartrees
Energy at 0K	-169.025084
Energy at 298.15K	-169.029205
HF Energy	-169.025084
Nuclear repulsion energy	71.103926

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 LSDA/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3579	3539	44.10
2	A'	3463	3424	16.12
3	A'	3037	3003	22.25
4	A'	1713	1693	277.55
5	A'	1339	1323	14.89
6	A'	1312	1297	3.38
7	A'	1153	1140	135.83
8	A'	1040	1029	125.46
9	A'	567	561	53.05
10	A"	991	980	2.33
11	A"	801	792	25.09
12	A"	648	641	169.97

Unscaled Zero Point Vibrational Energy (zpe) 9821.0 cm^-1
Scaled (by 0.9887) Zero Point Vibrational Energy (zpe) 9710.0 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 LSDA/aug-cc-pVDZ

A	B	C
2.32637	0.38710	0.33188

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

Geometric Data calculated at LSDA/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.420
O2	-1.112	-0.320
N3	1.151	-0.114
H4	-0.247	1.501
H5	-0.807	-1.257
H6	1.897	0.593

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3361	1.2686	1.1084	1.8611	1.9047
O2	1.3361		2.2722	2.0159	0.9852	3.1444
N3	1.2686	2.2722		2.1355	2.2668	1.0277
H4	1.1084	2.0159	2.1355		2.8138	2.3281
H5	1.8611	0.9852	2.2668	2.8138		3.2758
H6	1.9047	3.1444	1.0277	2.3281	3.2758

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.597	C1	N3	H6	111.656
O2	C1	N3	121.452	O2	C1	H4	110.774
N3	C1	H4	127.774

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.558
2	O	-0.238
3	N	-0.182
4	H	-0.250
5	H	0.114
6	H	-0.002

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

	x	y	z	Total
	-0.006	0.984	0.000	0.984
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.748	3.326	0.000
y	3.326	-14.817	0.000
z	0.000	0.000	-19.377

Traceless
	x	y	z
x	-2.651	3.326	0.000
y	3.326	4.745	0.000
z	0.000	0.000	-2.095

Polar
3z²-r²	-4.189
x²-y²	-4.931
xy	3.326
xz	0.000
yz	0.000

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

	x	y	z
x	5.491	0.060	0.000
y	0.060	4.466	0.000
z	0.000	0.000	3.052

<r²> (average value of r²) Å²

<r²>	40.858
(<r²>)^1/2	6.392

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at LSDA/aug-cc-pVDZ

	hartrees
Energy at 0K	-169.018765
Energy at 298.15K	-169.022826
HF Energy	-169.018765
Nuclear repulsion energy	70.653463

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 LSDA/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3635	3594	31.10
2	A'	3365	3327	10.18
3	A'	3088	3053	5.72
4	A'	1719	1700	281.74
5	A'	1325	1310	0.55
6	A'	1289	1274	31.06
7	A'	1098	1085	201.19
8	A'	1037	1025	89.54
9	A'	565	559	32.20
10	A"	1012	1000	68.95
11	A"	820	811	48.15
12	A"	549	542	60.99

Unscaled Zero Point Vibrational Energy (zpe) 9750.2 cm^-1
Scaled (by 0.9887) Zero Point Vibrational Energy (zpe) 9640.1 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 LSDA/aug-cc-pVDZ

A	B	C
2.21488	0.37890	0.32355

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

Geometric Data calculated at LSDA/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.439
O2	-1.101	-0.339
N3	1.223	0.111
H4	-0.295	1.504
H5	-0.825	-1.281
H6	1.366	-0.915

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3485	1.2668	1.1048	1.9072	1.9231
O2	1.3485		2.3679	2.0115	0.9810	2.5335
N3	1.2668	2.3679		2.0608	2.4761	1.0351
H4	1.1048	2.0115	2.0608		2.8342	2.9339
H5	1.9072	0.9810	2.4761	2.8342		2.2212
H6	1.9231	2.5335	1.0351	2.9339	2.2212

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.887	C1	N3	H6	112.937
O2	C1	N3	129.727	O2	C1	H4	109.755
N3	C1	H4	120.518

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.504
2	O	-0.201
3	N	-0.052
4	H	-0.283
5	H	0.109
6	H	-0.076

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

	x	y	z	Total
	-1.063	-1.772	0.000	2.067
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.322	-1.874	0.000
y	-1.874	-13.455	0.000
z	0.000	0.000	-19.341

Traceless
	x	y	z
x	-6.924	-1.874	0.000
y	-1.874	7.877	0.000
z	0.000	0.000	-0.953

Polar
3z²-r²	-1.906
x²-y²	-9.868
xy	-1.874
xz	0.000
yz	0.000

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

	x	y	z
x	5.367	0.027	0.000
y	0.027	4.532	-0.000
z	0.000	-0.000	3.046

<r²> (average value of r²) Å²

<r²>	41.398
(<r²>)^1/2	6.434