	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/6-311G**

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/6-311G**

	hartrees
Energy at 0K	-169.038197
Energy at 298.15K	-169.042182
HF Energy	-169.038197
Nuclear repulsion energy	71.015358

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3756	3710	73.43
2	A'	3477	3434	14.70
3	A'	2911	2876	77.65
4	A'	1761	1740	195.10
5	A'	1373	1356	13.01
6	A'	1292	1276	169.93
7	A'	1152	1138	26.48
8	A'	1026	1013	235.21
9	A'	614	606	1.82
10	A"	999	987	2.86
11	A"	804	794	73.40
12	A"	421	416	65.24

Unscaled Zero Point Vibrational Energy (zpe) 9792.6 cm^-1
Scaled (by 0.9877) Zero Point Vibrational Energy (zpe) 9672.1 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/6-311G**

A	B	C
2.63667	0.37424	0.32773

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

Geometric Data calculated at LSDA/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.371
O2	-0.999	-0.526
N3	1.192	-0.024
H4	-0.345	1.427
H5	-1.846	-0.053
H6	1.836	0.772

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3424	1.2559	1.1106	1.8945	1.8790
O2	1.3424		2.2474	2.0592	0.9710	3.1174
N3	1.2559	2.2474		2.1139	3.0386	1.0238
H4	1.1106	2.0592	2.1139		2.1078	2.2772
H5	1.8945	0.9710	3.0386	2.1078		3.7735
H6	1.8790	3.1174	1.0238	2.2772	3.7735

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.895	C1	N3	H6	110.610
O2	C1	N3	119.712	O2	C1	H4	113.829
N3	C1	H4	126.459

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.056
2	O	-0.251
3	N	-0.343
4	H	0.091
5	H	0.257
6	H	0.190

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

	x	y	z	Total
	-2.049	3.106	0.000	3.721
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.601	1.307	0.000
y	1.307	-17.972	0.000
z	0.000	0.000	-18.816

Traceless
	x	y	z
x	4.793	1.307	0.000
y	1.307	-1.764	0.000
z	0.000	0.000	-3.029

Polar
3z²-r²	-6.058
x²-y²	4.371
xy	1.307
xz	0.000
yz	0.000

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

	x	y	z
x	5.123	-0.042	0.000
y	-0.042	3.147	0.000
z	0.000	0.000	1.839

<r²> (average value of r²) Å²

<r²>	40.992
(<r²>)^1/2	6.403

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at LSDA/6-311G**

	hartrees
Energy at 0K	-169.049217
Energy at 298.15K	-169.053356
HF Energy	-169.049217
Nuclear repulsion energy	71.425714

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3602	3557	39.31
2	A'	3472	3429	12.51
3	A'	3011	2974	33.54
4	A'	1730	1709	244.10
5	A'	1352	1336	19.05
6	A'	1334	1318	1.31
7	A'	1163	1149	144.01
8	A'	1039	1026	138.40
9	A'	572	565	59.05
10	A"	1008	996	1.99
11	A"	807	797	15.67
12	A"	668	660	199.35

Unscaled Zero Point Vibrational Energy (zpe) 9879.5 cm^-1
Scaled (by 0.9877) Zero Point Vibrational Energy (zpe) 9758.0 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/6-311G**

A	B	C
2.35363	0.39038	0.33484

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

Geometric Data calculated at LSDA/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.418
O2	-1.107	-0.322
N3	1.145	-0.109
H4	-0.261	1.490
H5	-0.789	-1.252
H6	1.890	0.594

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3320	1.2607	1.1036	1.8470	1.8986
O2	1.3320		2.2627	2.0005	0.9822	3.1345
N3	1.2607	2.2627		2.1296	2.2472	1.0239
H4	1.1036	2.0005	2.1296		2.7925	2.3309
H5	1.8470	0.9822	2.2472	2.7925		3.2538
H6	1.8986	3.1345	1.0239	2.3309	3.2538

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	104.898	C1	N3	H6	111.990
O2	C1	N3	121.526	O2	C1	H4	110.093
N3	C1	H4	128.381

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.085
2	O	-0.268
3	N	-0.397
4	H	0.129
5	H	0.252
6	H	0.199

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

	x	y	z	Total
	0.156	0.939	0.000	0.952
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.179	3.294	0.000
y	3.294	-14.289	0.000
z	0.000	0.000	-18.817

Traceless
	x	y	z
x	-2.626	3.294	0.000
y	3.294	4.709	0.000
z	0.000	0.000	-2.083

Polar
3z²-r²	-4.166
x²-y²	-4.889
xy	3.294
xz	0.000
yz	0.000

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

	x	y	z
x	4.540	0.117	0.000
y	0.117	3.627	0.000
z	0.000	0.000	1.828

<r²> (average value of r²) Å²

<r²>	40.244
(<r²>)^1/2	6.344

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at LSDA/6-311G**

	hartrees
Energy at 0K	-169.042966
Energy at 298.15K	-169.047045
HF Energy	-169.042966
Nuclear repulsion energy	70.944945

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3657	3612	23.79
2	A'	3366	3325	5.55
3	A'	3070	3032	8.80
4	A'	1733	1712	258.20
5	A'	1352	1335	0.17
6	A'	1298	1282	29.53
7	A'	1103	1089	192.86
8	A'	1044	1031	106.40
9	A'	572	565	38.90
10	A"	1027	1014	77.71
11	A"	827	817	54.99
12	A"	562	555	68.59

Unscaled Zero Point Vibrational Energy (zpe) 9805.3 cm^-1
Scaled (by 0.9877) Zero Point Vibrational Energy (zpe) 9684.7 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/6-311G**

A	B	C
2.24862	0.38113	0.32590

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

Geometric Data calculated at LSDA/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.435
O2	-1.097	-0.342
N3	1.219	0.117
H4	-0.300	1.492
H5	-0.817	-1.278
H6	1.364	-0.905

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3441	1.2596	1.0994	1.8974	1.9122
O2	1.3441		2.3610	1.9998	0.9777	2.5253
N3	1.2596	2.3610		2.0492	2.4674	1.0323
H4	1.0994	1.9998	2.0492		2.8182	2.9186
H5	1.8974	0.9777	2.4674	2.8182		2.2124
H6	1.9122	2.5253	1.0323	2.9186	2.2124

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.585	C1	N3	H6	112.720
O2	C1	N3	130.106	O2	C1	H4	109.441
N3	C1	H4	120.453

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.059
2	O	-0.266
3	N	-0.354
4	H	0.160
5	H	0.238
6	H	0.163

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

	x	y	z	Total
	-0.984	-1.961	0.000	2.194
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.878	-1.831	0.000
y	-1.831	-13.052	0.000
z	0.000	0.000	-18.802

Traceless
	x	y	z
x	-6.951	-1.831	0.000
y	-1.831	7.788	0.000
z	0.000	0.000	-0.837

Polar
3z²-r²	-1.674
x²-y²	-9.826
xy	-1.831
xz	0.000
yz	0.000

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

	x	y	z
x	4.322	-0.111	0.000
y	-0.111	3.801	0.000
z	0.000	0.000	1.859

<r²> (average value of r²) Å²

<r²>	40.886
(<r²>)^1/2	6.394