	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: B3LYP/LANL2DZ

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 B3LYP/LANL2DZ

	hartrees
Energy at 0K	-169.828496
Energy at 298.15K	-169.832388
HF Energy	-169.828496
Nuclear repulsion energy	69.379852

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 B3LYP/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3712	3568	36.63
2	A'	3500	3364	10.44
3	A'	3037	2919	72.61
4	A'	1720	1653	174.21
5	A'	1400	1346	5.95
6	A'	1247	1199	144.10
7	A'	1144	1100	35.08
8	A'	976	938	313.59
9	A'	595	572	4.11
10	A"	1038	998	0.90
11	A"	817	786	108.24
12	A"	355	342	105.86

Unscaled Zero Point Vibrational Energy (zpe) 9770.3 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 9391.2 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 B3LYP/LANL2DZ

A	B	C
2.55091	0.35431	0.31110

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.395
O2	-1.020	-0.551
N3	1.217	-0.003
H4	-0.358	1.437
H5	-1.910	-0.142
H6	1.909	0.756

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3912	1.2806	1.1019	1.9843	1.9431
O2	1.3912		2.3037	2.0954	0.9790	3.2078
N3	1.2806	2.3037		2.1341	3.1305	1.0268
H4	1.1019	2.0954	2.1341		2.2146	2.3674
H5	1.9843	0.9790	3.1305	2.2146		3.9236
H6	1.9431	3.2078	1.0268	2.3674	3.9236

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	112.515	C1	N3	H6	114.276
O2	C1	N3	119.072	O2	C1	H4	113.878
N3	C1	H4	127.050

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.103
2	O	-0.410
3	N	-0.270
4	H	0.186
5	H	0.360
6	H	0.237

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

	x	y	z	Total
	-2.029	4.041	0.000	4.522
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.047	1.464	0.000
y	1.464	-18.492	0.000
z	0.000	0.000	-18.992

Traceless
	x	y	z
x	5.695	1.464	0.000
y	1.464	-2.473	0.000
z	0.000	0.000	-3.222

Polar
3z²-r²	-6.445
x²-y²	5.445
xy	1.464
xz	0.000
yz	0.000

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

	x	y	z
x	5.176	0.080	0.000
y	0.080	2.733	0.000
z	0.000	0.000	1.392

<r²> (average value of r²) Å²

<r²>	42.663
(<r²>)^1/2	6.532

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-169.842030
Energy at 298.15K	-169.846136
HF Energy	-169.842030
Nuclear repulsion energy	69.776091

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 B3LYP/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3645	3504	30.57
2	A'	3515	3379	9.88
3	A'	3162	3039	30.46
4	A'	1683	1617	221.33
5	A'	1389	1335	10.23
6	A'	1340	1288	26.99
7	A'	1143	1098	105.67
8	A'	1003	964	223.60
9	A'	559	537	54.65
10	A"	1056	1015	4.42
11	A"	821	789	71.64
12	A"	641	616	265.83

Unscaled Zero Point Vibrational Energy (zpe) 9977.0 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 9589.9 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 B3LYP/LANL2DZ

A	B	C
2.28504	0.36818	0.31709

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.437
O2	-1.128	-0.356
N3	1.178	-0.078
H4	-0.298	1.488
H5	-0.874	-1.308
H6	1.953	0.594

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3790	1.2851	1.0925	1.9511	1.9589
O2	1.3790		2.3225	2.0224	0.9847	3.2239
N3	1.2851	2.3225		2.1514	2.3919	1.0254
H4	1.0925	2.0224	2.1514		2.8542	2.4217
H5	1.9511	0.9847	2.3919	2.8542		3.4065
H6	1.9589	3.2239	1.0254	2.4217	3.4065

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	110.146	C1	N3	H6	115.493
O2	C1	N3	121.287	O2	C1	H4	109.283
N3	C1	H4	129.430

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.085
2	O	-0.429
3	N	-0.340
4	H	0.225
5	H	0.378
6	H	0.252

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

	x	y	z	Total
	0.524	1.216	0.000	1.324
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.921	3.852	0.000
y	3.852	-13.830	0.000
z	0.000	0.000	-18.999

Traceless
	x	y	z
x	-3.506	3.852	0.000
y	3.852	5.630	0.000
z	0.000	0.000	-2.124

Polar
3z²-r²	-4.248
x²-y²	-6.091
xy	3.852
xz	0.000
yz	0.000

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

	x	y	z
x	4.542	0.110	0.000
y	0.110	3.168	0.000
z	0.000	0.000	1.385

<r²> (average value of r²) Å²

<r²>	42.014
(<r²>)^1/2	6.482

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-169.836453
Energy at 298.15K	-169.840463
HF Energy	-169.836453
Nuclear repulsion energy	69.119512

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 B3LYP/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3661	3519	18.43
2	A'	3442	3309	14.52
3	A'	3257	3131	9.42
4	A'	1672	1607	216.10
5	A'	1428	1373	0.05
6	A'	1271	1222	21.19
7	A'	1065	1024	298.03
8	A'	1000	962	108.86
9	A'	551	530	32.12
10	A"	1079	1037	114.74
11	A"	837	804	46.57
12	A"	507	487	135.94

Unscaled Zero Point Vibrational Energy (zpe) 9885.1 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 9501.6 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 B3LYP/LANL2DZ

A	B	C
2.19433	0.35551	0.30594

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.450
O2	-1.125	-0.381
N3	1.249	0.151
H4	-0.329	1.484
H5	-0.905	-1.339
H6	1.498	-0.850

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3991	1.2838	1.0852	2.0049	1.9830
O2	1.3991		2.4330	2.0282	0.9829	2.6649
N3	1.2838	2.4330		2.0652	2.6190	1.0312
H4	1.0852	2.0282	2.0652		2.8812	2.9635
H5	2.0049	0.9829	2.6190	2.8812		2.4524
H6	1.9830	2.6649	1.0312	2.9635	2.4524

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	113.487	C1	N3	H6	117.452
O2	C1	N3	130.101	O2	C1	H4	108.799
N3	C1	H4	121.100

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.093
2	O	-0.431
3	N	-0.303
4	H	0.238
5	H	0.361
6	H	0.229

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

	x	y	z	Total
	-0.588	-2.302	0.000	2.376
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.955	-2.493	0.000
y	-2.493	-12.813	0.000
z	0.000	0.000	-19.020

Traceless
	x	y	z
x	-8.038	-2.493	0.000
y	-2.493	8.674	0.000
z	0.000	0.000	-0.636

Polar
3z²-r²	-1.273
x²-y²	-11.141
xy	-2.493
xz	0.000
yz	0.000

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

	x	y	z
x	4.343	-0.079	0.000
y	-0.079	3.399	0.000
z	0.000	0.000	1.449

<r²> (average value of r²) Å²

<r²>	43.086
(<r²>)^1/2	6.564