	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/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 LSDA/6-31G**

	hartrees
Energy at 0K	-168.987761
Energy at 298.15K	-168.991736
HF Energy	-168.987761
Nuclear repulsion energy	70.836446

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3753	3683	57.31
2	A'	3479	3414	6.69
3	A'	2928	2873	74.59
4	A'	1779	1746	189.20
5	A'	1388	1362	14.51
6	A'	1303	1279	164.24
7	A'	1164	1142	33.22
8	A'	1036	1016	229.15
9	A'	612	601	2.41
10	A"	998	980	3.92
11	A"	805	790	72.92
12	A"	417	409	64.67

Unscaled Zero Point Vibrational Energy (zpe) 9830.8 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 9646.9 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/6-31G**

A	B	C
2.61329	0.37284	0.32629

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

Geometric Data calculated at LSDA/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.373
O2	-1.002	-0.522
N3	1.196	-0.031
H4	-0.340	1.432
H5	-1.851	-0.043
H6	1.839	0.769

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3435	1.2623	1.1125	1.8970	1.8806
O2	1.3435		2.2521	2.0628	0.9743	3.1201
N3	1.2623	2.2521		2.1217	3.0467	1.0262
H4	1.1125	2.0628	2.1217		2.1112	2.2777
H5	1.8970	0.9743	3.0467	2.1112		3.7776
H6	1.8806	3.1201	1.0262	2.2777	3.7776

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.822	C1	N3	H6	110.098
O2	C1	N3	119.571	O2	C1	H4	113.933
N3	C1	H4	126.497

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.198
2	O	-0.414
3	N	-0.476
4	H	0.097
5	H	0.340
6	H	0.256

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

	x	y	z	Total
	-2.069	3.035	0.000	3.673
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.293	1.298	0.000
y	1.298	-17.796	0.000
z	0.000	0.000	-18.533

Traceless
	x	y	z
x	4.871	1.298	0.000
y	1.298	-1.882	0.000
z	0.000	0.000	-2.988

Polar
3z²-r²	-5.977
x²-y²	4.502
xy	1.298
xz	0.000
yz	0.000

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

	x	y	z
x	5.016	0.012	0.000
y	0.012	2.999	0.000
z	0.000	0.000	1.506

<r²> (average value of r²) Å²

<r²>	40.961
(<r²>)^1/2	6.400

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at LSDA/6-31G**

	hartrees
Energy at 0K	-168.998762
Energy at 298.15K	-169.002891
HF Energy	-168.998762
Nuclear repulsion energy	71.236263

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3602	3535	31.75
2	A'	3476	3411	6.08
3	A'	3032	2975	34.29
4	A'	1745	1712	232.79
5	A'	1367	1342	23.93
6	A'	1339	1314	0.88
7	A'	1165	1144	145.61
8	A'	1051	1031	124.72
9	A'	570	559	58.77
10	A"	1007	988	1.14
11	A"	808	793	14.12
12	A"	666	653	203.29

Unscaled Zero Point Vibrational Energy (zpe) 9914.0 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 9728.7 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 LSDA/6-31G**

A	B	C
2.33633	0.38857	0.33316

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

Geometric Data calculated at LSDA/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.419
O2	-1.111	-0.318
N3	1.149	-0.115
H4	-0.257	1.494
H5	-0.789	-1.250
H6	1.891	0.594

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3337	1.2673	1.1054	1.8463	1.8993
O2	1.3337		2.2692	2.0038	0.9852	3.1378
N3	1.2673	2.2692		2.1373	2.2461	1.0262
H4	1.1054	2.0038	2.1373		2.7952	2.3296
H5	1.8463	0.9852	2.2461	2.7952		3.2533
H6	1.8993	3.1378	1.0262	2.3296	3.2533

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	104.532	C1	N3	H6	111.376
O2	C1	N3	121.474	O2	C1	H4	110.132
N3	C1	H4	128.395

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.221
2	O	-0.424
3	N	-0.523
4	H	0.131
5	H	0.336
6	H	0.260

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

	x	y	z	Total
	0.115	0.857	0.000	0.865
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.824	3.279	0.000
y	3.279	-14.148	0.000
z	0.000	0.000	-18.535

Traceless
	x	y	z
x	-2.482	3.279	0.000
y	3.279	4.532	0.000
z	0.000	0.000	-2.049

Polar
3z²-r²	-4.099
x²-y²	-4.676
xy	3.279
xz	0.000
yz	0.000

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

	x	y	z
x	4.411	0.153	0.000
y	0.153	3.470	0.000
z	0.000	0.000	1.502

<r²> (average value of r²) Å²

<r²>	40.213
(<r²>)^1/2	6.341

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at LSDA/6-31G**

	hartrees
Energy at 0K	-168.992673
Energy at 298.15K	-168.996745
HF Energy	-168.992673
Nuclear repulsion energy	70.736867

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3656	3587	15.72
2	A'	3371	3308	7.07
3	A'	3095	3037	9.80
4	A'	1748	1716	243.98
5	A'	1354	1328	0.20
6	A'	1314	1290	23.36
7	A'	1113	1092	156.53
8	A'	1043	1024	144.26
9	A'	576	566	37.26
10	A"	1028	1009	69.73
11	A"	822	807	55.56
12	A"	560	550	73.31

Unscaled Zero Point Vibrational Energy (zpe) 9839.8 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 9655.8 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/6-31G**

A	B	C
2.24931	0.37804	0.32365

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

Geometric Data calculated at LSDA/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.433
O2	-1.103	-0.338
N3	1.225	0.114
H4	-0.295	1.494
H5	-0.822	-1.278
H6	1.365	-0.910

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3459	1.2656	1.1011	1.8990	1.9153
O2	1.3459		2.3710	2.0027	0.9808	2.5330
N3	1.2656	2.3710		2.0527	2.4760	1.0342
H4	1.1011	2.0027	2.0527		2.8223	2.9218
H5	1.8990	0.9808	2.4760	2.8223		2.2182
H6	1.9153	2.5330	1.0342	2.9218	2.2182

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.392	C1	N3	H6	112.394
O2	C1	N3	130.412	O2	C1	H4	109.449
N3	C1	H4	120.139

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.182
2	O	-0.418
3	N	-0.470
4	H	0.157
5	H	0.321
6	H	0.227

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

	x	y	z	Total
	-1.012	-2.000	0.000	2.241
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.419	-1.707	0.000
y	-1.707	-12.946	0.000
z	0.000	0.000	-18.544

Traceless
	x	y	z
x	-6.674	-1.707	0.000
y	-1.707	7.536	0.000
z	0.000	0.000	-0.862

Polar
3z²-r²	-1.724
x²-y²	-9.474
xy	-1.707
xz	0.000
yz	0.000

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

	x	y	z
x	4.152	-0.150	0.000
y	-0.150	3.709	0.000
z	0.000	0.000	1.523

<r²> (average value of r²) Å²

<r²>	40.906
(<r²>)^1/2	6.396